Showing NP-Card for sarasinoside J (NP0028409)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 20:18:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:55:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0028409 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | sarasinoside J | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Sarasinoside J is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. sarasinoside J is found in Melophlus sarassinorum and Melophlus sarassinotum. It was first documented in 2005 (PMID: 16124767). Based on a literature review very few articles have been published on sarasinoside J (PMID: 28109786). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0028409 (sarasinoside J)
Mrv1652306192122183D
193201 0 0 0 0 999 V2000
-7.4322 1.3706 5.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8459 1.3958 3.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4326 2.4314 3.2976 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8406 0.1699 3.1912 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3829 0.0074 1.8076 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8383 -0.0049 1.6343 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3063 1.2060 2.1415 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0682 1.1172 2.8799 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8744 0.6046 2.0359 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9380 -0.8239 1.9619 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2367 -1.4590 0.8769 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0991 -0.8125 0.4825 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7756 -1.5398 -0.6761 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0857 -3.0256 -0.3834 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2391 -3.1125 0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6125 -3.7659 -1.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3294 -5.0742 -1.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4330 -5.8962 -0.9751 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0310 -5.2064 0.3082 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2557 -3.7020 0.0813 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0646 -2.9799 1.2262 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4530 -3.1448 2.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4800 -3.6186 1.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8618 -5.7672 -3.0986 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0868 -7.2792 -3.1163 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9566 -7.5141 -4.3630 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4082 -6.1113 -4.8554 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7147 -6.1290 -5.6957 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9713 -6.6631 -4.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0018 -4.7488 -6.3178 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8886 -4.7913 -7.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1891 -5.8458 -8.1137 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3060 -3.4361 -8.1071 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5147 -3.4274 -9.0536 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2378 -4.1038 -10.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7696 -4.0071 -8.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8126 -2.0437 -9.3239 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2248 -5.2109 -3.5988 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3633 -5.3902 -2.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9965 -3.7181 -3.8630 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5165 -2.9805 -2.5968 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6368 0.9251 2.6619 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4401 2.3172 2.8411 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4317 2.8861 3.8534 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3641 4.3161 3.9944 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0607 4.8791 4.1298 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6374 4.2380 5.1958 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8057 4.9074 5.6885 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5792 5.3059 7.1587 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7928 5.6488 7.8208 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2918 6.0746 4.8065 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3805 6.7819 5.4152 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1686 7.0555 4.4272 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1832 8.1641 5.3482 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2186 6.3911 4.4132 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1588 7.1013 3.5366 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0417 7.1275 2.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1125 7.9398 1.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1312 6.5801 1.5520 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8509 2.5596 3.3723 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8098 2.8439 4.4114 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5296 -0.0302 0.2399 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9967 -1.1996 -0.4441 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6380 -1.0719 -1.9339 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2262 -0.9042 -2.0637 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8040 -0.8620 -3.4289 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1846 -2.1137 -3.7140 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6341 -2.1730 -5.0328 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0842 -3.5850 -5.2735 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6605 -3.7780 -6.6186 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5307 -1.1180 -5.1830 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0612 -1.1549 -6.4878 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1106 0.2728 -4.9252 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0175 1.2100 -4.9719 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8303 0.3249 -3.5770 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5688 1.5627 -3.5348 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5438 2.1874 -2.2498 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8657 2.6254 -1.9201 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9077 3.2264 -0.6199 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3639 3.5314 -0.2477 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4469 4.0994 1.0586 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0212 4.4889 -0.5635 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9619 5.0400 0.7549 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5936 4.1269 -0.9896 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7656 5.2930 -1.1015 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5939 3.3959 -2.3306 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2527 2.9899 -2.6611 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5125 -1.3822 -0.2824 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9671 -2.6328 -0.8119 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9195 -1.2929 1.1925 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3482 -1.3521 1.3056 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5053 1.5692 5.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2709 0.3998 5.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9519 2.1402 5.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3494 -0.5977 3.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8014 0.8589 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4123 -0.8736 2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2397 0.4595 3.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9262 1.0288 1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8989 -1.3843 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0637 0.2233 0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7715 -0.7498 1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6956 -0.9934 -0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1266 -1.4660 -1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5121 -4.1466 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1467 -2.6315 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0190 -2.6101 1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4533 -6.1757 -1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9327 -6.8289 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7068 -5.3757 1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9449 -5.7083 0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9257 -3.6366 -0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1700 -4.1814 2.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1740 -2.8596 3.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4203 -2.5135 2.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9444 -3.6833 0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4467 -4.6304 1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1492 -3.0408 1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0951 -5.5791 -3.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1451 -7.8346 -3.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6127 -7.6219 -2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7880 -8.1740 -4.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3803 -8.0171 -5.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6301 -5.7963 -5.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5121 -6.8305 -6.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3901 -5.9445 -4.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7583 -6.8674 -5.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7894 -7.6019 -4.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0652 -4.2741 -6.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4893 -4.1012 -5.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4334 -2.9949 -8.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5286 -2.7836 -7.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1197 -5.1867 -10.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0563 -3.9112 -11.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3324 -3.6950 -10.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6798 -5.0789 -8.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9860 -3.4962 -7.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6466 -3.8532 -9.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1256 -1.6964 -9.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2407 -4.8031 -2.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6757 -6.4336 -2.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0832 -5.0526 -1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2446 -3.5887 -4.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9059 -3.2302 -4.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0057 -2.0728 -2.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4022 -2.6538 -2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5870 2.4450 3.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5003 2.8371 1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2776 2.4344 4.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4890 4.7279 3.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6096 4.1597 5.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1238 4.4744 7.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8874 6.1494 7.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3419 6.1467 7.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6725 5.6355 3.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0310 7.6827 5.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4221 7.4892 3.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4937 8.7840 5.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6669 6.5008 5.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0322 7.4116 3.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9336 9.0020 1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0897 7.7574 0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0991 7.6658 1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1005 3.2560 2.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6869 2.8213 3.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4632 -2.0632 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9521 -1.9673 -2.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1282 -0.1892 -2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6656 -0.7210 -4.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4250 -1.9909 -5.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2419 -3.7879 -4.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8508 -4.3338 -5.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1792 -2.9644 -6.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2753 -1.3087 -4.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5568 -0.3100 -6.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7861 0.5661 -5.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2419 1.9521 -4.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0712 0.3042 -2.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2097 1.4788 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5292 2.5120 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7963 4.2440 -0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9790 2.6264 -0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7471 3.3917 1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4125 5.2682 -1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8822 5.0218 1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1145 3.4998 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7410 5.6989 -0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9138 4.0753 -3.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2909 3.7877 -2.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0465 -0.5993 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4447 -3.3552 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5405 -2.1640 1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6563 -1.9786 0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
44 43 1 0 0 0 0
43 42 1 0 0 0 0
42 9 1 0 0 0 0
44 45 1 0 0 0 0
60 61 1 0 0 0 0
8 7 1 0 0 0 0
51 48 1 0 0 0 0
24119 1 6 0 0 0
33 34 1 0 0 0 0
20112 1 6 0 0 0
48 47 1 0 0 0 0
34 36 1 0 0 0 0
34 35 1 0 0 0 0
34 37 1 6 0 0 0
47 46 1 0 0 0 0
21 22 1 1 0 0 0
51 52 1 0 0 0 0
21 23 1 0 0 0 0
53 54 1 0 0 0 0
55 56 1 0 0 0 0
17 24 1 0 0 0 0
38 40 1 0 0 0 0
38 24 1 0 0 0 0
40 41 1 0 0 0 0
14 16 1 0 0 0 0
14 13 1 0 0 0 0
20 19 1 0 0 0 0
6 5 1 0 0 0 0
5 90 1 0 0 0 0
90 88 1 0 0 0 0
88 63 1 0 0 0 0
63 62 1 0 0 0 0
62 6 1 0 0 0 0
88 89 1 0 0 0 0
90 91 1 0 0 0 0
5 4 1 0 0 0 0
24 25 1 0 0 0 0
64 65 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 38 1 0 0 0 0
20 21 1 0 0 0 0
38 39 1 1 0 0 0
19 18 1 0 0 0 0
13 12 1 0 0 0 0
27 28 1 0 0 0 0
18 17 1 0 0 0 0
14 15 1 1 0 0 0
66 75 1 0 0 0 0
75 73 1 0 0 0 0
73 71 1 0 0 0 0
71 68 1 0 0 0 0
68 67 1 0 0 0 0
67 66 1 0 0 0 0
71 72 1 0 0 0 0
73 74 1 0 0 0 0
75 76 1 0 0 0 0
16 17 2 0 0 0 0
69 70 1 0 0 0 0
21 11 1 0 0 0 0
12 11 1 0 0 0 0
14 20 1 0 0 0 0
11 10 1 0 0 0 0
28 29 1 0 0 0 0
16 41 1 0 0 0 0
28 30 1 0 0 0 0
49 50 1 0 0 0 0
77 86 1 0 0 0 0
86 84 1 0 0 0 0
84 82 1 0 0 0 0
82 79 1 0 0 0 0
79 78 1 0 0 0 0
78 77 1 0 0 0 0
82 83 1 0 0 0 0
84 85 1 0 0 0 0
86 87 1 0 0 0 0
46 55 1 0 0 0 0
80 81 1 0 0 0 0
55 53 1 0 0 0 0
4 2 1 0 0 0 0
30 31 1 0 0 0 0
2 1 1 0 0 0 0
53 51 1 0 0 0 0
2 3 2 0 0 0 0
31 33 1 0 0 0 0
56 57 1 0 0 0 0
9 8 1 0 0 0 0
57 58 1 0 0 0 0
8 60 1 0 0 0 0
57 59 2 0 0 0 0
60 44 1 0 0 0 0
31 32 2 0 0 0 0
46 45 1 0 0 0 0
48 49 1 0 0 0 0
9 10 1 0 0 0 0
63 64 1 0 0 0 0
6 7 1 0 0 0 0
68 69 1 0 0 0 0
66 65 1 0 0 0 0
79 80 1 0 0 0 0
77 76 1 0 0 0 0
52156 1 0 0 0 0
46150 1 6 0 0 0
51155 1 6 0 0 0
53157 1 6 0 0 0
54158 1 0 0 0 0
55159 1 1 0 0 0
56160 1 0 0 0 0
49152 1 0 0 0 0
49153 1 0 0 0 0
48151 1 1 0 0 0
50154 1 0 0 0 0
30129 1 0 0 0 0
30130 1 0 0 0 0
33131 1 0 0 0 0
33132 1 0 0 0 0
35133 1 0 0 0 0
35134 1 0 0 0 0
35135 1 0 0 0 0
19110 1 0 0 0 0
19111 1 0 0 0 0
18108 1 0 0 0 0
18109 1 0 0 0 0
40143 1 0 0 0 0
40144 1 0 0 0 0
41145 1 0 0 0 0
41146 1 0 0 0 0
13103 1 0 0 0 0
13104 1 0 0 0 0
12101 1 0 0 0 0
12102 1 0 0 0 0
15105 1 0 0 0 0
15106 1 0 0 0 0
15107 1 0 0 0 0
11100 1 6 0 0 0
25120 1 0 0 0 0
25121 1 0 0 0 0
26122 1 0 0 0 0
26123 1 0 0 0 0
27124 1 6 0 0 0
39140 1 0 0 0 0
39141 1 0 0 0 0
39142 1 0 0 0 0
28125 1 6 0 0 0
29126 1 0 0 0 0
29127 1 0 0 0 0
29128 1 0 0 0 0
9 99 1 6 0 0 0
44149 1 1 0 0 0
60164 1 6 0 0 0
61165 1 0 0 0 0
8 98 1 1 0 0 0
43147 1 0 0 0 0
43148 1 0 0 0 0
36136 1 0 0 0 0
36137 1 0 0 0 0
36138 1 0 0 0 0
37139 1 0 0 0 0
22113 1 0 0 0 0
22114 1 0 0 0 0
22115 1 0 0 0 0
23116 1 0 0 0 0
23117 1 0 0 0 0
23118 1 0 0 0 0
6 97 1 1 0 0 0
88190 1 6 0 0 0
89191 1 0 0 0 0
90192 1 1 0 0 0
91193 1 0 0 0 0
5 96 1 6 0 0 0
4 95 1 0 0 0 0
64167 1 0 0 0 0
64168 1 0 0 0 0
63166 1 1 0 0 0
66169 1 6 0 0 0
71174 1 1 0 0 0
72175 1 0 0 0 0
73176 1 6 0 0 0
74177 1 0 0 0 0
75178 1 1 0 0 0
69171 1 0 0 0 0
69172 1 0 0 0 0
68170 1 6 0 0 0
70173 1 0 0 0 0
77179 1 1 0 0 0
82184 1 6 0 0 0
83185 1 0 0 0 0
84186 1 1 0 0 0
85187 1 0 0 0 0
86188 1 6 0 0 0
87189 1 0 0 0 0
80181 1 0 0 0 0
80182 1 0 0 0 0
79180 1 1 0 0 0
81183 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
58161 1 0 0 0 0
58162 1 0 0 0 0
58163 1 0 0 0 0
M END
3D MOL for NP0028409 (sarasinoside J)
RDKit 3D
193201 0 0 0 0 0 0 0 0999 V2000
-7.4322 1.3706 5.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8459 1.3958 3.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4326 2.4314 3.2976 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8406 0.1699 3.1912 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3829 0.0074 1.8076 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8383 -0.0049 1.6343 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3063 1.2060 2.1415 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0682 1.1172 2.8799 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8744 0.6046 2.0359 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9380 -0.8239 1.9619 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2367 -1.4590 0.8769 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0991 -0.8125 0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7756 -1.5398 -0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0857 -3.0256 -0.3834 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2391 -3.1125 0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6125 -3.7659 -1.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3294 -5.0742 -1.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4330 -5.8962 -0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0310 -5.2064 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2557 -3.7020 0.0813 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0646 -2.9799 1.2262 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4530 -3.1448 2.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4800 -3.6186 1.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8618 -5.7672 -3.0986 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0868 -7.2792 -3.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9566 -7.5141 -4.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4082 -6.1113 -4.8554 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7147 -6.1290 -5.6957 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9713 -6.6631 -4.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0018 -4.7488 -6.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8886 -4.7913 -7.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1891 -5.8458 -8.1137 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3060 -3.4361 -8.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5147 -3.4274 -9.0536 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2378 -4.1038 -10.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7696 -4.0071 -8.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8126 -2.0437 -9.3239 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2248 -5.2109 -3.5988 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3633 -5.3902 -2.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9965 -3.7181 -3.8630 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5165 -2.9805 -2.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6368 0.9251 2.6619 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4401 2.3172 2.8411 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4317 2.8861 3.8534 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3641 4.3161 3.9944 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0607 4.8791 4.1298 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6374 4.2380 5.1958 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8057 4.9074 5.6885 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5792 5.3059 7.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7928 5.6488 7.8208 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2918 6.0746 4.8065 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3805 6.7819 5.4152 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1686 7.0555 4.4272 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1832 8.1641 5.3482 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2186 6.3911 4.4132 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1588 7.1013 3.5366 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0417 7.1275 2.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1125 7.9398 1.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1312 6.5801 1.5520 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8509 2.5596 3.3723 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8098 2.8439 4.4114 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5296 -0.0302 0.2399 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9967 -1.1996 -0.4441 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6380 -1.0719 -1.9339 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2262 -0.9042 -2.0637 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8040 -0.8620 -3.4289 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1846 -2.1137 -3.7140 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6341 -2.1730 -5.0328 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0842 -3.5850 -5.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6605 -3.7780 -6.6186 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5307 -1.1180 -5.1830 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0612 -1.1549 -6.4878 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1106 0.2728 -4.9252 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0175 1.2100 -4.9719 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8303 0.3249 -3.5770 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5688 1.5627 -3.5348 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5438 2.1874 -2.2498 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8657 2.6254 -1.9201 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9077 3.2264 -0.6199 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3639 3.5314 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4469 4.0994 1.0586 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0212 4.4889 -0.5635 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9619 5.0400 0.7549 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5936 4.1269 -0.9896 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7656 5.2930 -1.1015 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5939 3.3959 -2.3306 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2527 2.9899 -2.6611 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5125 -1.3822 -0.2824 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9671 -2.6328 -0.8119 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9195 -1.2929 1.1925 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3482 -1.3521 1.3056 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5053 1.5692 5.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2709 0.3998 5.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9519 2.1402 5.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3494 -0.5977 3.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8014 0.8589 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4123 -0.8736 2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2397 0.4595 3.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9262 1.0288 1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8989 -1.3843 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0637 0.2233 0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7715 -0.7498 1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6956 -0.9934 -0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1266 -1.4660 -1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5121 -4.1466 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1467 -2.6315 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0190 -2.6101 1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4533 -6.1757 -1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9327 -6.8289 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7068 -5.3757 1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9449 -5.7083 0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9257 -3.6366 -0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1700 -4.1814 2.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1740 -2.8596 3.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4203 -2.5135 2.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9444 -3.6833 0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4467 -4.6304 1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1492 -3.0408 1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0951 -5.5791 -3.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1451 -7.8346 -3.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6127 -7.6219 -2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7880 -8.1740 -4.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3803 -8.0171 -5.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6301 -5.7963 -5.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5121 -6.8305 -6.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3901 -5.9445 -4.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7583 -6.8674 -5.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7894 -7.6019 -4.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0652 -4.2741 -6.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4893 -4.1012 -5.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4334 -2.9949 -8.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5286 -2.7836 -7.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1197 -5.1867 -10.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0563 -3.9112 -11.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3324 -3.6950 -10.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6798 -5.0789 -8.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9860 -3.4962 -7.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6466 -3.8532 -9.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1256 -1.6964 -9.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2407 -4.8031 -2.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6757 -6.4336 -2.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0832 -5.0526 -1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2446 -3.5887 -4.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9059 -3.2302 -4.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0057 -2.0728 -2.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4022 -2.6538 -2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5870 2.4450 3.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5003 2.8371 1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2776 2.4344 4.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4890 4.7279 3.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6096 4.1597 5.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1238 4.4744 7.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8874 6.1494 7.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3419 6.1467 7.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6725 5.6355 3.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0310 7.6827 5.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4221 7.4892 3.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4937 8.7840 5.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6669 6.5008 5.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0322 7.4116 3.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9336 9.0020 1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0897 7.7574 0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0991 7.6658 1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1005 3.2560 2.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6869 2.8213 3.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4632 -2.0632 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9521 -1.9673 -2.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1282 -0.1892 -2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6656 -0.7210 -4.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4250 -1.9909 -5.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2419 -3.7879 -4.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8508 -4.3338 -5.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1792 -2.9644 -6.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2753 -1.3087 -4.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5568 -0.3100 -6.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7861 0.5661 -5.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2419 1.9521 -4.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0712 0.3042 -2.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2097 1.4788 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5292 2.5120 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7963 4.2440 -0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9790 2.6264 -0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7471 3.3917 1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4125 5.2682 -1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8822 5.0218 1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1145 3.4998 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7410 5.6989 -0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9138 4.0753 -3.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2909 3.7877 -2.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0465 -0.5993 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4447 -3.3552 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5405 -2.1640 1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6563 -1.9786 0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
44 43 1 0
43 42 1 0
42 9 1 0
44 45 1 0
60 61 1 0
8 7 1 0
51 48 1 0
24119 1 6
33 34 1 0
20112 1 6
48 47 1 0
34 36 1 0
34 35 1 0
34 37 1 6
47 46 1 0
21 22 1 1
51 52 1 0
21 23 1 0
53 54 1 0
55 56 1 0
17 24 1 0
38 40 1 0
38 24 1 0
40 41 1 0
14 16 1 0
14 13 1 0
20 19 1 0
6 5 1 0
5 90 1 0
90 88 1 0
88 63 1 0
63 62 1 0
62 6 1 0
88 89 1 0
90 91 1 0
5 4 1 0
24 25 1 0
64 65 1 0
25 26 1 0
26 27 1 0
27 38 1 0
20 21 1 0
38 39 1 1
19 18 1 0
13 12 1 0
27 28 1 0
18 17 1 0
14 15 1 1
66 75 1 0
75 73 1 0
73 71 1 0
71 68 1 0
68 67 1 0
67 66 1 0
71 72 1 0
73 74 1 0
75 76 1 0
16 17 2 0
69 70 1 0
21 11 1 0
12 11 1 0
14 20 1 0
11 10 1 0
28 29 1 0
16 41 1 0
28 30 1 0
49 50 1 0
77 86 1 0
86 84 1 0
84 82 1 0
82 79 1 0
79 78 1 0
78 77 1 0
82 83 1 0
84 85 1 0
86 87 1 0
46 55 1 0
80 81 1 0
55 53 1 0
4 2 1 0
30 31 1 0
2 1 1 0
53 51 1 0
2 3 2 0
31 33 1 0
56 57 1 0
9 8 1 0
57 58 1 0
8 60 1 0
57 59 2 0
60 44 1 0
31 32 2 0
46 45 1 0
48 49 1 0
9 10 1 0
63 64 1 0
6 7 1 0
68 69 1 0
66 65 1 0
79 80 1 0
77 76 1 0
52156 1 0
46150 1 6
51155 1 6
53157 1 6
54158 1 0
55159 1 1
56160 1 0
49152 1 0
49153 1 0
48151 1 1
50154 1 0
30129 1 0
30130 1 0
33131 1 0
33132 1 0
35133 1 0
35134 1 0
35135 1 0
19110 1 0
19111 1 0
18108 1 0
18109 1 0
40143 1 0
40144 1 0
41145 1 0
41146 1 0
13103 1 0
13104 1 0
12101 1 0
12102 1 0
15105 1 0
15106 1 0
15107 1 0
11100 1 6
25120 1 0
25121 1 0
26122 1 0
26123 1 0
27124 1 6
39140 1 0
39141 1 0
39142 1 0
28125 1 6
29126 1 0
29127 1 0
29128 1 0
9 99 1 6
44149 1 1
60164 1 6
61165 1 0
8 98 1 1
43147 1 0
43148 1 0
36136 1 0
36137 1 0
36138 1 0
37139 1 0
22113 1 0
22114 1 0
22115 1 0
23116 1 0
23117 1 0
23118 1 0
6 97 1 1
88190 1 6
89191 1 0
90192 1 1
91193 1 0
5 96 1 6
4 95 1 0
64167 1 0
64168 1 0
63166 1 1
66169 1 6
71174 1 1
72175 1 0
73176 1 6
74177 1 0
75178 1 1
69171 1 0
69172 1 0
68170 1 6
70173 1 0
77179 1 1
82184 1 6
83185 1 0
84186 1 1
85187 1 0
86188 1 6
87189 1 0
80181 1 0
80182 1 0
79180 1 1
81183 1 0
1 92 1 0
1 93 1 0
1 94 1 0
58161 1 0
58162 1 0
58163 1 0
M END
3D SDF for NP0028409 (sarasinoside J)
Mrv1652306192122183D
193201 0 0 0 0 999 V2000
-7.4322 1.3706 5.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8459 1.3958 3.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4326 2.4314 3.2976 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8406 0.1699 3.1912 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3829 0.0074 1.8076 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8383 -0.0049 1.6343 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3063 1.2060 2.1415 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0682 1.1172 2.8799 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8744 0.6046 2.0359 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9380 -0.8239 1.9619 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2367 -1.4590 0.8769 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0991 -0.8125 0.4825 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7756 -1.5398 -0.6761 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0857 -3.0256 -0.3834 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2391 -3.1125 0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6125 -3.7659 -1.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3294 -5.0742 -1.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4330 -5.8962 -0.9751 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0310 -5.2064 0.3082 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2557 -3.7020 0.0813 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0646 -2.9799 1.2262 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4530 -3.1448 2.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4800 -3.6186 1.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8618 -5.7672 -3.0986 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0868 -7.2792 -3.1163 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9566 -7.5141 -4.3630 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4082 -6.1113 -4.8554 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7147 -6.1290 -5.6957 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9713 -6.6631 -4.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0018 -4.7488 -6.3178 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8886 -4.7913 -7.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1891 -5.8458 -8.1137 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3060 -3.4361 -8.1071 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5147 -3.4274 -9.0536 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2378 -4.1038 -10.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7696 -4.0071 -8.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8126 -2.0437 -9.3239 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2248 -5.2109 -3.5988 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3633 -5.3902 -2.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9965 -3.7181 -3.8630 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5165 -2.9805 -2.5968 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6368 0.9251 2.6619 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4401 2.3172 2.8411 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4317 2.8861 3.8534 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3641 4.3161 3.9944 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0607 4.8791 4.1298 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6374 4.2380 5.1958 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8057 4.9074 5.6885 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5792 5.3059 7.1587 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7928 5.6488 7.8208 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2918 6.0746 4.8065 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3805 6.7819 5.4152 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1686 7.0555 4.4272 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1832 8.1641 5.3482 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2186 6.3911 4.4132 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1588 7.1013 3.5366 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0417 7.1275 2.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1125 7.9398 1.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1312 6.5801 1.5520 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8509 2.5596 3.3723 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8098 2.8439 4.4114 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5296 -0.0302 0.2399 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9967 -1.1996 -0.4441 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6380 -1.0719 -1.9339 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2262 -0.9042 -2.0637 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8040 -0.8620 -3.4289 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1846 -2.1137 -3.7140 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6341 -2.1730 -5.0328 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0842 -3.5850 -5.2735 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6605 -3.7780 -6.6186 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5307 -1.1180 -5.1830 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0612 -1.1549 -6.4878 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1106 0.2728 -4.9252 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0175 1.2100 -4.9719 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8303 0.3249 -3.5770 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5688 1.5627 -3.5348 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5438 2.1874 -2.2498 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8657 2.6254 -1.9201 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9077 3.2264 -0.6199 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3639 3.5314 -0.2477 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4469 4.0994 1.0586 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0212 4.4889 -0.5635 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9619 5.0400 0.7549 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5936 4.1269 -0.9896 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7656 5.2930 -1.1015 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5939 3.3959 -2.3306 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2527 2.9899 -2.6611 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5125 -1.3822 -0.2824 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9671 -2.6328 -0.8119 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9195 -1.2929 1.1925 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3482 -1.3521 1.3056 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5053 1.5692 5.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2709 0.3998 5.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9519 2.1402 5.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3494 -0.5977 3.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8014 0.8589 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4123 -0.8736 2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2397 0.4595 3.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9262 1.0288 1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8989 -1.3843 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0637 0.2233 0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7715 -0.7498 1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6956 -0.9934 -0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1266 -1.4660 -1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5121 -4.1466 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1467 -2.6315 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0190 -2.6101 1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4533 -6.1757 -1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9327 -6.8289 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7068 -5.3757 1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9449 -5.7083 0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9257 -3.6366 -0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1700 -4.1814 2.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1740 -2.8596 3.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4203 -2.5135 2.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9444 -3.6833 0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4467 -4.6304 1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1492 -3.0408 1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0951 -5.5791 -3.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1451 -7.8346 -3.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6127 -7.6219 -2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7880 -8.1740 -4.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3803 -8.0171 -5.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6301 -5.7963 -5.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5121 -6.8305 -6.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3901 -5.9445 -4.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7583 -6.8674 -5.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7894 -7.6019 -4.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0652 -4.2741 -6.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4893 -4.1012 -5.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4334 -2.9949 -8.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5286 -2.7836 -7.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1197 -5.1867 -10.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0563 -3.9112 -11.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3324 -3.6950 -10.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6798 -5.0789 -8.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9860 -3.4962 -7.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6466 -3.8532 -9.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1256 -1.6964 -9.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2407 -4.8031 -2.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6757 -6.4336 -2.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0832 -5.0526 -1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2446 -3.5887 -4.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9059 -3.2302 -4.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0057 -2.0728 -2.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4022 -2.6538 -2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5870 2.4450 3.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5003 2.8371 1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2776 2.4344 4.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4890 4.7279 3.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6096 4.1597 5.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1238 4.4744 7.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8874 6.1494 7.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3419 6.1467 7.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6725 5.6355 3.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0310 7.6827 5.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4221 7.4892 3.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4937 8.7840 5.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6669 6.5008 5.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0322 7.4116 3.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9336 9.0020 1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0897 7.7574 0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0991 7.6658 1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1005 3.2560 2.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6869 2.8213 3.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4632 -2.0632 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9521 -1.9673 -2.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1282 -0.1892 -2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6656 -0.7210 -4.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4250 -1.9909 -5.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2419 -3.7879 -4.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8508 -4.3338 -5.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1792 -2.9644 -6.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2753 -1.3087 -4.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5568 -0.3100 -6.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7861 0.5661 -5.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2419 1.9521 -4.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0712 0.3042 -2.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2097 1.4788 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5292 2.5120 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7963 4.2440 -0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9790 2.6264 -0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7471 3.3917 1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4125 5.2682 -1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8822 5.0218 1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1145 3.4998 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7410 5.6989 -0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9138 4.0753 -3.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2909 3.7877 -2.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0465 -0.5993 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4447 -3.3552 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5405 -2.1640 1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6563 -1.9786 0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
44 43 1 0 0 0 0
43 42 1 0 0 0 0
42 9 1 0 0 0 0
44 45 1 0 0 0 0
60 61 1 0 0 0 0
8 7 1 0 0 0 0
51 48 1 0 0 0 0
24119 1 6 0 0 0
33 34 1 0 0 0 0
20112 1 6 0 0 0
48 47 1 0 0 0 0
34 36 1 0 0 0 0
34 35 1 0 0 0 0
34 37 1 6 0 0 0
47 46 1 0 0 0 0
21 22 1 1 0 0 0
51 52 1 0 0 0 0
21 23 1 0 0 0 0
53 54 1 0 0 0 0
55 56 1 0 0 0 0
17 24 1 0 0 0 0
38 40 1 0 0 0 0
38 24 1 0 0 0 0
40 41 1 0 0 0 0
14 16 1 0 0 0 0
14 13 1 0 0 0 0
20 19 1 0 0 0 0
6 5 1 0 0 0 0
5 90 1 0 0 0 0
90 88 1 0 0 0 0
88 63 1 0 0 0 0
63 62 1 0 0 0 0
62 6 1 0 0 0 0
88 89 1 0 0 0 0
90 91 1 0 0 0 0
5 4 1 0 0 0 0
24 25 1 0 0 0 0
64 65 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 38 1 0 0 0 0
20 21 1 0 0 0 0
38 39 1 1 0 0 0
19 18 1 0 0 0 0
13 12 1 0 0 0 0
27 28 1 0 0 0 0
18 17 1 0 0 0 0
14 15 1 1 0 0 0
66 75 1 0 0 0 0
75 73 1 0 0 0 0
73 71 1 0 0 0 0
71 68 1 0 0 0 0
68 67 1 0 0 0 0
67 66 1 0 0 0 0
71 72 1 0 0 0 0
73 74 1 0 0 0 0
75 76 1 0 0 0 0
16 17 2 0 0 0 0
69 70 1 0 0 0 0
21 11 1 0 0 0 0
12 11 1 0 0 0 0
14 20 1 0 0 0 0
11 10 1 0 0 0 0
28 29 1 0 0 0 0
16 41 1 0 0 0 0
28 30 1 0 0 0 0
49 50 1 0 0 0 0
77 86 1 0 0 0 0
86 84 1 0 0 0 0
84 82 1 0 0 0 0
82 79 1 0 0 0 0
79 78 1 0 0 0 0
78 77 1 0 0 0 0
82 83 1 0 0 0 0
84 85 1 0 0 0 0
86 87 1 0 0 0 0
46 55 1 0 0 0 0
80 81 1 0 0 0 0
55 53 1 0 0 0 0
4 2 1 0 0 0 0
30 31 1 0 0 0 0
2 1 1 0 0 0 0
53 51 1 0 0 0 0
2 3 2 0 0 0 0
31 33 1 0 0 0 0
56 57 1 0 0 0 0
9 8 1 0 0 0 0
57 58 1 0 0 0 0
8 60 1 0 0 0 0
57 59 2 0 0 0 0
60 44 1 0 0 0 0
31 32 2 0 0 0 0
46 45 1 0 0 0 0
48 49 1 0 0 0 0
9 10 1 0 0 0 0
63 64 1 0 0 0 0
6 7 1 0 0 0 0
68 69 1 0 0 0 0
66 65 1 0 0 0 0
79 80 1 0 0 0 0
77 76 1 0 0 0 0
52156 1 0 0 0 0
46150 1 6 0 0 0
51155 1 6 0 0 0
53157 1 6 0 0 0
54158 1 0 0 0 0
55159 1 1 0 0 0
56160 1 0 0 0 0
49152 1 0 0 0 0
49153 1 0 0 0 0
48151 1 1 0 0 0
50154 1 0 0 0 0
30129 1 0 0 0 0
30130 1 0 0 0 0
33131 1 0 0 0 0
33132 1 0 0 0 0
35133 1 0 0 0 0
35134 1 0 0 0 0
35135 1 0 0 0 0
19110 1 0 0 0 0
19111 1 0 0 0 0
18108 1 0 0 0 0
18109 1 0 0 0 0
40143 1 0 0 0 0
40144 1 0 0 0 0
41145 1 0 0 0 0
41146 1 0 0 0 0
13103 1 0 0 0 0
13104 1 0 0 0 0
12101 1 0 0 0 0
12102 1 0 0 0 0
15105 1 0 0 0 0
15106 1 0 0 0 0
15107 1 0 0 0 0
11100 1 6 0 0 0
25120 1 0 0 0 0
25121 1 0 0 0 0
26122 1 0 0 0 0
26123 1 0 0 0 0
27124 1 6 0 0 0
39140 1 0 0 0 0
39141 1 0 0 0 0
39142 1 0 0 0 0
28125 1 6 0 0 0
29126 1 0 0 0 0
29127 1 0 0 0 0
29128 1 0 0 0 0
9 99 1 6 0 0 0
44149 1 1 0 0 0
60164 1 6 0 0 0
61165 1 0 0 0 0
8 98 1 1 0 0 0
43147 1 0 0 0 0
43148 1 0 0 0 0
36136 1 0 0 0 0
36137 1 0 0 0 0
36138 1 0 0 0 0
37139 1 0 0 0 0
22113 1 0 0 0 0
22114 1 0 0 0 0
22115 1 0 0 0 0
23116 1 0 0 0 0
23117 1 0 0 0 0
23118 1 0 0 0 0
6 97 1 1 0 0 0
88190 1 6 0 0 0
89191 1 0 0 0 0
90192 1 1 0 0 0
91193 1 0 0 0 0
5 96 1 6 0 0 0
4 95 1 0 0 0 0
64167 1 0 0 0 0
64168 1 0 0 0 0
63166 1 1 0 0 0
66169 1 6 0 0 0
71174 1 1 0 0 0
72175 1 0 0 0 0
73176 1 6 0 0 0
74177 1 0 0 0 0
75178 1 1 0 0 0
69171 1 0 0 0 0
69172 1 0 0 0 0
68170 1 6 0 0 0
70173 1 0 0 0 0
77179 1 1 0 0 0
82184 1 6 0 0 0
83185 1 0 0 0 0
84186 1 1 0 0 0
85187 1 0 0 0 0
86188 1 6 0 0 0
87189 1 0 0 0 0
80181 1 0 0 0 0
80182 1 0 0 0 0
79180 1 1 0 0 0
81183 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
58161 1 0 0 0 0
58162 1 0 0 0 0
58163 1 0 0 0 0
M END
> <DATABASE_ID>
NP0028409
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC([H])([H])[C@@]3([H])O[C@@]([H])(O[C@@]4([H])[C@]([H])(O[C@@]5([H])C([H])([H])C([H])([H])[C@@]6(C7=C(C([H])([H])C([H])([H])[C@@]6([H])C5(C([H])([H])[H])C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C7([H])[H])C([H])([H])[H])OC([H])([H])[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])N([H])C(=O)C([H])([H])[H])[C@]4([H])O[H])[C@]([H])(N([H])C(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]3([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C62H102N2O27/c1-25(18-28(70)19-59(4,5)81)30-11-12-31-29-10-13-38-60(6,7)39(15-17-62(38,9)32(29)14-16-61(30,31)8)89-58-52(46(75)37(24-83-58)88-54-40(63-26(2)68)47(76)42(71)33(20-65)84-54)90-55-41(64-27(3)69)48(77)45(74)36(87-55)23-82-57-53(50(79)44(73)35(22-67)86-57)91-56-51(80)49(78)43(72)34(21-66)85-56/h25,30-31,33-58,65-67,71-81H,10-24H2,1-9H3,(H,63,68)(H,64,69)/t25-,30-,31+,33-,34-,35-,36-,37-,38+,39+,40-,41-,42+,43-,44-,45-,46+,47-,48-,49+,50+,51-,52-,53-,54+,55+,56+,57-,58+,61-,62-/m1/s1
> <INCHI_KEY>
IFLLFJMUKCVLRY-KMTMZHINSA-N
> <FORMULA>
C62H102N2O27
> <MOLECULAR_WEIGHT>
1307.485
> <EXACT_MASS>
1306.666996032
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
193
> <JCHEM_AVERAGE_POLARIZABILITY>
136.9078705087968
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(2S,3R,4R,5S,6R)-6-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-2-{[(2S,3R,4S,5R)-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-2-{[(2S,5S,7R,11R,14R,15R)-14-[(2R)-6-hydroxy-6-methyl-4-oxoheptan-2-yl]-2,6,6,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]acetamide
> <ALOGPS_LOGP>
0.25
> <JCHEM_LOGP>
-3.4821337416666647
> <ALOGPS_LOGS>
-3.13
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.014628584428452
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.585832834274578
> <JCHEM_PKA_STRONGEST_BASIC>
-3.64837759575364
> <JCHEM_POLAR_SURFACE_AREA>
450.79000000000013
> <JCHEM_REFRACTIVITY>
309.84969999999987
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.67e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4R,5S,6R)-6-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-2-{[(2S,3R,4S,5R)-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-2-{[(2S,5S,7R,11R,14R,15R)-14-[(2R)-6-hydroxy-6-methyl-4-oxoheptan-2-yl]-2,6,6,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]acetamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0028409 (sarasinoside J)
RDKit 3D
193201 0 0 0 0 0 0 0 0999 V2000
-7.4322 1.3706 5.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8459 1.3958 3.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4326 2.4314 3.2976 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8406 0.1699 3.1912 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3829 0.0074 1.8076 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8383 -0.0049 1.6343 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3063 1.2060 2.1415 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0682 1.1172 2.8799 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8744 0.6046 2.0359 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9380 -0.8239 1.9619 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2367 -1.4590 0.8769 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0991 -0.8125 0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7756 -1.5398 -0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0857 -3.0256 -0.3834 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2391 -3.1125 0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6125 -3.7659 -1.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3294 -5.0742 -1.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4330 -5.8962 -0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0310 -5.2064 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2557 -3.7020 0.0813 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0646 -2.9799 1.2262 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4530 -3.1448 2.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4800 -3.6186 1.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8618 -5.7672 -3.0986 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0868 -7.2792 -3.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9566 -7.5141 -4.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4082 -6.1113 -4.8554 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7147 -6.1290 -5.6957 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9713 -6.6631 -4.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0018 -4.7488 -6.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8886 -4.7913 -7.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1891 -5.8458 -8.1137 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3060 -3.4361 -8.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5147 -3.4274 -9.0536 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2378 -4.1038 -10.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7696 -4.0071 -8.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8126 -2.0437 -9.3239 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2248 -5.2109 -3.5988 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3633 -5.3902 -2.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9965 -3.7181 -3.8630 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5165 -2.9805 -2.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6368 0.9251 2.6619 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4401 2.3172 2.8411 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4317 2.8861 3.8534 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3641 4.3161 3.9944 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0607 4.8791 4.1298 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6374 4.2380 5.1958 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8057 4.9074 5.6885 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5792 5.3059 7.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7928 5.6488 7.8208 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2918 6.0746 4.8065 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3805 6.7819 5.4152 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1686 7.0555 4.4272 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1832 8.1641 5.3482 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2186 6.3911 4.4132 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1588 7.1013 3.5366 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0417 7.1275 2.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1125 7.9398 1.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1312 6.5801 1.5520 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8509 2.5596 3.3723 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8098 2.8439 4.4114 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5296 -0.0302 0.2399 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9967 -1.1996 -0.4441 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6380 -1.0719 -1.9339 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2262 -0.9042 -2.0637 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8040 -0.8620 -3.4289 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1846 -2.1137 -3.7140 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6341 -2.1730 -5.0328 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0842 -3.5850 -5.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6605 -3.7780 -6.6186 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5307 -1.1180 -5.1830 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0612 -1.1549 -6.4878 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1106 0.2728 -4.9252 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0175 1.2100 -4.9719 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8303 0.3249 -3.5770 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5688 1.5627 -3.5348 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5438 2.1874 -2.2498 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8657 2.6254 -1.9201 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9077 3.2264 -0.6199 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3639 3.5314 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4469 4.0994 1.0586 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0212 4.4889 -0.5635 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9619 5.0400 0.7549 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5936 4.1269 -0.9896 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7656 5.2930 -1.1015 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5939 3.3959 -2.3306 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2527 2.9899 -2.6611 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5125 -1.3822 -0.2824 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9671 -2.6328 -0.8119 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9195 -1.2929 1.1925 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3482 -1.3521 1.3056 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5053 1.5692 5.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2709 0.3998 5.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9519 2.1402 5.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3494 -0.5977 3.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8014 0.8589 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4123 -0.8736 2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2397 0.4595 3.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9262 1.0288 1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8989 -1.3843 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0637 0.2233 0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7715 -0.7498 1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6956 -0.9934 -0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1266 -1.4660 -1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5121 -4.1466 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1467 -2.6315 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0190 -2.6101 1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4533 -6.1757 -1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9327 -6.8289 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7068 -5.3757 1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9449 -5.7083 0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9257 -3.6366 -0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1700 -4.1814 2.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1740 -2.8596 3.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4203 -2.5135 2.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9444 -3.6833 0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4467 -4.6304 1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1492 -3.0408 1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0951 -5.5791 -3.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1451 -7.8346 -3.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6127 -7.6219 -2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7880 -8.1740 -4.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3803 -8.0171 -5.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6301 -5.7963 -5.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5121 -6.8305 -6.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3901 -5.9445 -4.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7583 -6.8674 -5.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7894 -7.6019 -4.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0652 -4.2741 -6.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4893 -4.1012 -5.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4334 -2.9949 -8.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5286 -2.7836 -7.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1197 -5.1867 -10.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0563 -3.9112 -11.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3324 -3.6950 -10.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6798 -5.0789 -8.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9860 -3.4962 -7.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6466 -3.8532 -9.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1256 -1.6964 -9.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2407 -4.8031 -2.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6757 -6.4336 -2.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0832 -5.0526 -1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2446 -3.5887 -4.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9059 -3.2302 -4.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0057 -2.0728 -2.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4022 -2.6538 -2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5870 2.4450 3.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5003 2.8371 1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2776 2.4344 4.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4890 4.7279 3.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6096 4.1597 5.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1238 4.4744 7.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8874 6.1494 7.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3419 6.1467 7.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6725 5.6355 3.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0310 7.6827 5.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4221 7.4892 3.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4937 8.7840 5.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6669 6.5008 5.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0322 7.4116 3.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9336 9.0020 1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0897 7.7574 0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0991 7.6658 1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1005 3.2560 2.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6869 2.8213 3.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4632 -2.0632 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9521 -1.9673 -2.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1282 -0.1892 -2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6656 -0.7210 -4.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4250 -1.9909 -5.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2419 -3.7879 -4.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8508 -4.3338 -5.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1792 -2.9644 -6.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2753 -1.3087 -4.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5568 -0.3100 -6.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7861 0.5661 -5.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2419 1.9521 -4.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0712 0.3042 -2.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2097 1.4788 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5292 2.5120 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7963 4.2440 -0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9790 2.6264 -0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7471 3.3917 1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4125 5.2682 -1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8822 5.0218 1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1145 3.4998 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7410 5.6989 -0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9138 4.0753 -3.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2909 3.7877 -2.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0465 -0.5993 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4447 -3.3552 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5405 -2.1640 1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6563 -1.9786 0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
44 43 1 0
43 42 1 0
42 9 1 0
44 45 1 0
60 61 1 0
8 7 1 0
51 48 1 0
24119 1 6
33 34 1 0
20112 1 6
48 47 1 0
34 36 1 0
34 35 1 0
34 37 1 6
47 46 1 0
21 22 1 1
51 52 1 0
21 23 1 0
53 54 1 0
55 56 1 0
17 24 1 0
38 40 1 0
38 24 1 0
40 41 1 0
14 16 1 0
14 13 1 0
20 19 1 0
6 5 1 0
5 90 1 0
90 88 1 0
88 63 1 0
63 62 1 0
62 6 1 0
88 89 1 0
90 91 1 0
5 4 1 0
24 25 1 0
64 65 1 0
25 26 1 0
26 27 1 0
27 38 1 0
20 21 1 0
38 39 1 1
19 18 1 0
13 12 1 0
27 28 1 0
18 17 1 0
14 15 1 1
66 75 1 0
75 73 1 0
73 71 1 0
71 68 1 0
68 67 1 0
67 66 1 0
71 72 1 0
73 74 1 0
75 76 1 0
16 17 2 0
69 70 1 0
21 11 1 0
12 11 1 0
14 20 1 0
11 10 1 0
28 29 1 0
16 41 1 0
28 30 1 0
49 50 1 0
77 86 1 0
86 84 1 0
84 82 1 0
82 79 1 0
79 78 1 0
78 77 1 0
82 83 1 0
84 85 1 0
86 87 1 0
46 55 1 0
80 81 1 0
55 53 1 0
4 2 1 0
30 31 1 0
2 1 1 0
53 51 1 0
2 3 2 0
31 33 1 0
56 57 1 0
9 8 1 0
57 58 1 0
8 60 1 0
57 59 2 0
60 44 1 0
31 32 2 0
46 45 1 0
48 49 1 0
9 10 1 0
63 64 1 0
6 7 1 0
68 69 1 0
66 65 1 0
79 80 1 0
77 76 1 0
52156 1 0
46150 1 6
51155 1 6
53157 1 6
54158 1 0
55159 1 1
56160 1 0
49152 1 0
49153 1 0
48151 1 1
50154 1 0
30129 1 0
30130 1 0
33131 1 0
33132 1 0
35133 1 0
35134 1 0
35135 1 0
19110 1 0
19111 1 0
18108 1 0
18109 1 0
40143 1 0
40144 1 0
41145 1 0
41146 1 0
13103 1 0
13104 1 0
12101 1 0
12102 1 0
15105 1 0
15106 1 0
15107 1 0
11100 1 6
25120 1 0
25121 1 0
26122 1 0
26123 1 0
27124 1 6
39140 1 0
39141 1 0
39142 1 0
28125 1 6
29126 1 0
29127 1 0
29128 1 0
9 99 1 6
44149 1 1
60164 1 6
61165 1 0
8 98 1 1
43147 1 0
43148 1 0
36136 1 0
36137 1 0
36138 1 0
37139 1 0
22113 1 0
22114 1 0
22115 1 0
23116 1 0
23117 1 0
23118 1 0
6 97 1 1
88190 1 6
89191 1 0
90192 1 1
91193 1 0
5 96 1 6
4 95 1 0
64167 1 0
64168 1 0
63166 1 1
66169 1 6
71174 1 1
72175 1 0
73176 1 6
74177 1 0
75178 1 1
69171 1 0
69172 1 0
68170 1 6
70173 1 0
77179 1 1
82184 1 6
83185 1 0
84186 1 1
85187 1 0
86188 1 6
87189 1 0
80181 1 0
80182 1 0
79180 1 1
81183 1 0
1 92 1 0
1 93 1 0
1 94 1 0
58161 1 0
58162 1 0
58163 1 0
M END
PDB for NP0028409 (sarasinoside J)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -7.432 1.371 5.201 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.846 1.396 3.816 0.00 0.00 C+0 HETATM 3 O UNK 0 -6.433 2.431 3.298 0.00 0.00 O+0 HETATM 4 N UNK 0 -6.841 0.170 3.191 0.00 0.00 N+0 HETATM 5 C UNK 0 -6.383 0.007 1.808 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.838 -0.005 1.634 0.00 0.00 C+0 HETATM 7 O UNK 0 -4.306 1.206 2.142 0.00 0.00 O+0 HETATM 8 C UNK 0 -3.068 1.117 2.880 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.874 0.605 2.036 0.00 0.00 C+0 HETATM 10 O UNK 0 -1.938 -0.824 1.962 0.00 0.00 O+0 HETATM 11 C UNK 0 -1.237 -1.459 0.877 0.00 0.00 C+0 HETATM 12 C UNK 0 0.099 -0.813 0.483 0.00 0.00 C+0 HETATM 13 C UNK 0 0.776 -1.540 -0.676 0.00 0.00 C+0 HETATM 14 C UNK 0 1.086 -3.026 -0.383 0.00 0.00 C+0 HETATM 15 C UNK 0 2.239 -3.112 0.644 0.00 0.00 C+0 HETATM 16 C UNK 0 1.613 -3.766 -1.644 0.00 0.00 C+0 HETATM 17 C UNK 0 1.329 -5.074 -1.866 0.00 0.00 C+0 HETATM 18 C UNK 0 0.433 -5.896 -0.975 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.031 -5.206 0.308 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.256 -3.702 0.081 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.065 -2.980 1.226 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.453 -3.145 2.636 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.480 -3.619 1.312 0.00 0.00 C+0 HETATM 24 C UNK 0 1.862 -5.767 -3.099 0.00 0.00 C+0 HETATM 25 C UNK 0 2.087 -7.279 -3.116 0.00 0.00 C+0 HETATM 26 C UNK 0 2.957 -7.514 -4.363 0.00 0.00 C+0 HETATM 27 C UNK 0 3.408 -6.111 -4.855 0.00 0.00 C+0 HETATM 28 C UNK 0 4.715 -6.129 -5.696 0.00 0.00 C+0 HETATM 29 C UNK 0 5.971 -6.663 -4.997 0.00 0.00 C+0 HETATM 30 C UNK 0 5.002 -4.749 -6.318 0.00 0.00 C+0 HETATM 31 C UNK 0 5.889 -4.791 -7.559 0.00 0.00 C+0 HETATM 32 O UNK 0 6.189 -5.846 -8.114 0.00 0.00 O+0 HETATM 33 C UNK 0 6.306 -3.436 -8.107 0.00 0.00 C+0 HETATM 34 C UNK 0 7.515 -3.427 -9.054 0.00 0.00 C+0 HETATM 35 C UNK 0 7.238 -4.104 -10.399 0.00 0.00 C+0 HETATM 36 C UNK 0 8.770 -4.007 -8.398 0.00 0.00 C+0 HETATM 37 O UNK 0 7.813 -2.044 -9.324 0.00 0.00 O+0 HETATM 38 C UNK 0 3.225 -5.211 -3.599 0.00 0.00 C+0 HETATM 39 C UNK 0 4.363 -5.390 -2.568 0.00 0.00 C+0 HETATM 40 C UNK 0 2.997 -3.718 -3.863 0.00 0.00 C+0 HETATM 41 C UNK 0 2.517 -2.981 -2.597 0.00 0.00 C+0 HETATM 42 O UNK 0 -0.637 0.925 2.662 0.00 0.00 O+0 HETATM 43 C UNK 0 -0.440 2.317 2.841 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.432 2.886 3.853 0.00 0.00 C+0 HETATM 45 O UNK 0 -1.364 4.316 3.994 0.00 0.00 O+0 HETATM 46 C UNK 0 -0.061 4.879 4.130 0.00 0.00 C+0 HETATM 47 O UNK 0 0.637 4.238 5.196 0.00 0.00 O+0 HETATM 48 C UNK 0 1.806 4.907 5.689 0.00 0.00 C+0 HETATM 49 C UNK 0 1.579 5.306 7.159 0.00 0.00 C+0 HETATM 50 O UNK 0 2.793 5.649 7.821 0.00 0.00 O+0 HETATM 51 C UNK 0 2.292 6.075 4.806 0.00 0.00 C+0 HETATM 52 O UNK 0 3.381 6.782 5.415 0.00 0.00 O+0 HETATM 53 C UNK 0 1.169 7.056 4.427 0.00 0.00 C+0 HETATM 54 O UNK 0 1.183 8.164 5.348 0.00 0.00 O+0 HETATM 55 C UNK 0 -0.219 6.391 4.413 0.00 0.00 C+0 HETATM 56 N UNK 0 -1.159 7.101 3.537 0.00 0.00 N+0 HETATM 57 C UNK 0 -1.042 7.128 2.167 0.00 0.00 C+0 HETATM 58 C UNK 0 -2.112 7.940 1.490 0.00 0.00 C+0 HETATM 59 O UNK 0 -0.131 6.580 1.552 0.00 0.00 O+0 HETATM 60 C UNK 0 -2.851 2.560 3.372 0.00 0.00 C+0 HETATM 61 O UNK 0 -3.810 2.844 4.411 0.00 0.00 O+0 HETATM 62 O UNK 0 -4.530 -0.030 0.240 0.00 0.00 O+0 HETATM 63 C UNK 0 -4.997 -1.200 -0.444 0.00 0.00 C+0 HETATM 64 C UNK 0 -4.638 -1.072 -1.934 0.00 0.00 C+0 HETATM 65 O UNK 0 -3.226 -0.904 -2.064 0.00 0.00 O+0 HETATM 66 C UNK 0 -2.804 -0.862 -3.429 0.00 0.00 C+0 HETATM 67 O UNK 0 -2.185 -2.114 -3.714 0.00 0.00 O+0 HETATM 68 C UNK 0 -1.634 -2.173 -5.033 0.00 0.00 C+0 HETATM 69 C UNK 0 -1.084 -3.585 -5.274 0.00 0.00 C+0 HETATM 70 O UNK 0 -0.661 -3.778 -6.619 0.00 0.00 O+0 HETATM 71 C UNK 0 -0.531 -1.118 -5.183 0.00 0.00 C+0 HETATM 72 O UNK 0 0.061 -1.155 -6.488 0.00 0.00 O+0 HETATM 73 C UNK 0 -1.111 0.273 -4.925 0.00 0.00 C+0 HETATM 74 O UNK 0 -0.018 1.210 -4.972 0.00 0.00 O+0 HETATM 75 C UNK 0 -1.830 0.325 -3.577 0.00 0.00 C+0 HETATM 76 O UNK 0 -2.569 1.563 -3.535 0.00 0.00 O+0 HETATM 77 C UNK 0 -2.544 2.187 -2.250 0.00 0.00 C+0 HETATM 78 O UNK 0 -3.866 2.625 -1.920 0.00 0.00 O+0 HETATM 79 C UNK 0 -3.908 3.226 -0.620 0.00 0.00 C+0 HETATM 80 C UNK 0 -5.364 3.531 -0.248 0.00 0.00 C+0 HETATM 81 O UNK 0 -5.447 4.099 1.059 0.00 0.00 O+0 HETATM 82 C UNK 0 -3.021 4.489 -0.564 0.00 0.00 C+0 HETATM 83 O UNK 0 -2.962 5.040 0.755 0.00 0.00 O+0 HETATM 84 C UNK 0 -1.594 4.127 -0.990 0.00 0.00 C+0 HETATM 85 O UNK 0 -0.766 5.293 -1.101 0.00 0.00 O+0 HETATM 86 C UNK 0 -1.594 3.396 -2.331 0.00 0.00 C+0 HETATM 87 O UNK 0 -0.253 2.990 -2.661 0.00 0.00 O+0 HETATM 88 C UNK 0 -6.513 -1.382 -0.282 0.00 0.00 C+0 HETATM 89 O UNK 0 -6.967 -2.633 -0.812 0.00 0.00 O+0 HETATM 90 C UNK 0 -6.920 -1.293 1.192 0.00 0.00 C+0 HETATM 91 O UNK 0 -8.348 -1.352 1.306 0.00 0.00 O+0 HETATM 92 H UNK 0 -8.505 1.569 5.140 0.00 0.00 H+0 HETATM 93 H UNK 0 -7.271 0.400 5.678 0.00 0.00 H+0 HETATM 94 H UNK 0 -6.952 2.140 5.811 0.00 0.00 H+0 HETATM 95 H UNK 0 -7.349 -0.598 3.615 0.00 0.00 H+0 HETATM 96 H UNK 0 -6.801 0.859 1.254 0.00 0.00 H+0 HETATM 97 H UNK 0 -4.412 -0.874 2.149 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.240 0.460 3.742 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.926 1.029 1.027 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.899 -1.384 0.009 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.064 0.223 0.163 0.00 0.00 H+0 HETATM 102 H UNK 0 0.772 -0.750 1.344 0.00 0.00 H+0 HETATM 103 H UNK 0 1.696 -0.993 -0.920 0.00 0.00 H+0 HETATM 104 H UNK 0 0.127 -1.466 -1.559 0.00 0.00 H+0 HETATM 105 H UNK 0 2.512 -4.147 0.879 0.00 0.00 H+0 HETATM 106 H UNK 0 3.147 -2.632 0.259 0.00 0.00 H+0 HETATM 107 H UNK 0 2.019 -2.610 1.584 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.453 -6.176 -1.560 0.00 0.00 H+0 HETATM 109 H UNK 0 0.933 -6.829 -0.690 0.00 0.00 H+0 HETATM 110 H UNK 0 0.707 -5.376 1.100 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.945 -5.708 0.640 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.926 -3.637 -0.794 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.170 -4.181 2.840 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.174 -2.860 3.412 0.00 0.00 H+0 HETATM 115 H UNK 0 0.420 -2.514 2.798 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.944 -3.683 0.323 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.447 -4.630 1.729 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.149 -3.041 1.958 0.00 0.00 H+0 HETATM 119 H UNK 0 1.095 -5.579 -3.868 0.00 0.00 H+0 HETATM 120 H UNK 0 1.145 -7.835 -3.180 0.00 0.00 H+0 HETATM 121 H UNK 0 2.613 -7.622 -2.218 0.00 0.00 H+0 HETATM 122 H UNK 0 3.788 -8.174 -4.104 0.00 0.00 H+0 HETATM 123 H UNK 0 2.380 -8.017 -5.148 0.00 0.00 H+0 HETATM 124 H UNK 0 2.630 -5.796 -5.571 0.00 0.00 H+0 HETATM 125 H UNK 0 4.512 -6.830 -6.518 0.00 0.00 H+0 HETATM 126 H UNK 0 6.390 -5.944 -4.290 0.00 0.00 H+0 HETATM 127 H UNK 0 6.758 -6.867 -5.732 0.00 0.00 H+0 HETATM 128 H UNK 0 5.789 -7.602 -4.470 0.00 0.00 H+0 HETATM 129 H UNK 0 4.065 -4.274 -6.633 0.00 0.00 H+0 HETATM 130 H UNK 0 5.489 -4.101 -5.582 0.00 0.00 H+0 HETATM 131 H UNK 0 5.433 -2.995 -8.605 0.00 0.00 H+0 HETATM 132 H UNK 0 6.529 -2.784 -7.253 0.00 0.00 H+0 HETATM 133 H UNK 0 7.120 -5.187 -10.309 0.00 0.00 H+0 HETATM 134 H UNK 0 8.056 -3.911 -11.102 0.00 0.00 H+0 HETATM 135 H UNK 0 6.332 -3.695 -10.861 0.00 0.00 H+0 HETATM 136 H UNK 0 8.680 -5.079 -8.199 0.00 0.00 H+0 HETATM 137 H UNK 0 8.986 -3.496 -7.453 0.00 0.00 H+0 HETATM 138 H UNK 0 9.647 -3.853 -9.038 0.00 0.00 H+0 HETATM 139 H UNK 0 7.126 -1.696 -9.919 0.00 0.00 H+0 HETATM 140 H UNK 0 5.241 -4.803 -2.857 0.00 0.00 H+0 HETATM 141 H UNK 0 4.676 -6.434 -2.465 0.00 0.00 H+0 HETATM 142 H UNK 0 4.083 -5.053 -1.565 0.00 0.00 H+0 HETATM 143 H UNK 0 2.245 -3.589 -4.652 0.00 0.00 H+0 HETATM 144 H UNK 0 3.906 -3.230 -4.228 0.00 0.00 H+0 HETATM 145 H UNK 0 2.006 -2.073 -2.934 0.00 0.00 H+0 HETATM 146 H UNK 0 3.402 -2.654 -2.039 0.00 0.00 H+0 HETATM 147 H UNK 0 0.587 2.445 3.196 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.500 2.837 1.879 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.278 2.434 4.841 0.00 0.00 H+0 HETATM 150 H UNK 0 0.489 4.728 3.194 0.00 0.00 H+0 HETATM 151 H UNK 0 2.610 4.160 5.698 0.00 0.00 H+0 HETATM 152 H UNK 0 1.124 4.474 7.707 0.00 0.00 H+0 HETATM 153 H UNK 0 0.887 6.149 7.242 0.00 0.00 H+0 HETATM 154 H UNK 0 3.342 6.147 7.180 0.00 0.00 H+0 HETATM 155 H UNK 0 2.672 5.636 3.875 0.00 0.00 H+0 HETATM 156 H UNK 0 3.031 7.683 5.601 0.00 0.00 H+0 HETATM 157 H UNK 0 1.422 7.489 3.453 0.00 0.00 H+0 HETATM 158 H UNK 0 0.494 8.784 5.043 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.667 6.501 5.410 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.032 7.412 3.946 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.934 9.002 1.678 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.090 7.757 0.412 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.099 7.666 1.874 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.100 3.256 2.565 0.00 0.00 H+0 HETATM 165 H UNK 0 -4.687 2.821 3.971 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.463 -2.063 -0.037 0.00 0.00 H+0 HETATM 167 H UNK 0 -4.952 -1.967 -2.482 0.00 0.00 H+0 HETATM 168 H UNK 0 -5.128 -0.189 -2.361 0.00 0.00 H+0 HETATM 169 H UNK 0 -3.666 -0.721 -4.096 0.00 0.00 H+0 HETATM 170 H UNK 0 -2.425 -1.991 -5.773 0.00 0.00 H+0 HETATM 171 H UNK 0 -0.242 -3.788 -4.606 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.851 -4.334 -5.048 0.00 0.00 H+0 HETATM 173 H UNK 0 -0.179 -2.964 -6.884 0.00 0.00 H+0 HETATM 174 H UNK 0 0.275 -1.309 -4.464 0.00 0.00 H+0 HETATM 175 H UNK 0 0.557 -0.310 -6.557 0.00 0.00 H+0 HETATM 176 H UNK 0 -1.786 0.566 -5.738 0.00 0.00 H+0 HETATM 177 H UNK 0 -0.242 1.952 -4.367 0.00 0.00 H+0 HETATM 178 H UNK 0 -1.071 0.304 -2.784 0.00 0.00 H+0 HETATM 179 H UNK 0 -2.210 1.479 -1.481 0.00 0.00 H+0 HETATM 180 H UNK 0 -3.529 2.512 0.117 0.00 0.00 H+0 HETATM 181 H UNK 0 -5.796 4.244 -0.958 0.00 0.00 H+0 HETATM 182 H UNK 0 -5.979 2.626 -0.296 0.00 0.00 H+0 HETATM 183 H UNK 0 -5.747 3.392 1.676 0.00 0.00 H+0 HETATM 184 H UNK 0 -3.413 5.268 -1.228 0.00 0.00 H+0 HETATM 185 H UNK 0 -3.882 5.022 1.107 0.00 0.00 H+0 HETATM 186 H UNK 0 -1.115 3.500 -0.229 0.00 0.00 H+0 HETATM 187 H UNK 0 -0.741 5.699 -0.206 0.00 0.00 H+0 HETATM 188 H UNK 0 -1.914 4.075 -3.131 0.00 0.00 H+0 HETATM 189 H UNK 0 0.291 3.788 -2.483 0.00 0.00 H+0 HETATM 190 H UNK 0 -7.046 -0.599 -0.836 0.00 0.00 H+0 HETATM 191 H UNK 0 -6.445 -3.355 -0.418 0.00 0.00 H+0 HETATM 192 H UNK 0 -6.540 -2.164 1.742 0.00 0.00 H+0 HETATM 193 H UNK 0 -8.656 -1.979 0.620 0.00 0.00 H+0 CONECT 1 2 92 93 94 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 5 2 95 CONECT 5 6 90 4 96 CONECT 6 5 62 7 97 CONECT 7 8 6 CONECT 8 7 9 60 98 CONECT 9 42 8 10 99 CONECT 10 11 9 CONECT 11 21 12 10 100 CONECT 12 13 11 101 102 CONECT 13 14 12 103 104 CONECT 14 16 13 15 20 CONECT 15 14 105 106 107 CONECT 16 14 17 41 CONECT 17 24 18 16 CONECT 18 19 17 108 109 CONECT 19 20 18 110 111 CONECT 20 112 19 21 14 CONECT 21 22 23 20 11 CONECT 22 21 113 114 115 CONECT 23 21 116 117 118 CONECT 24 119 17 38 25 CONECT 25 24 26 120 121 CONECT 26 25 27 122 123 CONECT 27 26 38 28 124 CONECT 28 27 29 30 125 CONECT 29 28 126 127 128 CONECT 30 28 31 129 130 CONECT 31 30 33 32 CONECT 32 31 CONECT 33 34 31 131 132 CONECT 34 33 36 35 37 CONECT 35 34 133 134 135 CONECT 36 34 136 137 138 CONECT 37 34 139 CONECT 38 40 24 27 39 CONECT 39 38 140 141 142 CONECT 40 38 41 143 144 CONECT 41 40 16 145 146 CONECT 42 43 9 CONECT 43 44 42 147 148 CONECT 44 43 45 60 149 CONECT 45 44 46 CONECT 46 47 55 45 150 CONECT 47 48 46 CONECT 48 51 47 49 151 CONECT 49 50 48 152 153 CONECT 50 49 154 CONECT 51 48 52 53 155 CONECT 52 51 156 CONECT 53 54 55 51 157 CONECT 54 53 158 CONECT 55 56 46 53 159 CONECT 56 55 57 160 CONECT 57 56 58 59 CONECT 58 57 161 162 163 CONECT 59 57 CONECT 60 61 8 44 164 CONECT 61 60 165 CONECT 62 63 6 CONECT 63 88 62 64 166 CONECT 64 65 63 167 168 CONECT 65 64 66 CONECT 66 75 67 65 169 CONECT 67 68 66 CONECT 68 71 67 69 170 CONECT 69 70 68 171 172 CONECT 70 69 173 CONECT 71 73 68 72 174 CONECT 72 71 175 CONECT 73 75 71 74 176 CONECT 74 73 177 CONECT 75 66 73 76 178 CONECT 76 75 77 CONECT 77 86 78 76 179 CONECT 78 79 77 CONECT 79 82 78 80 180 CONECT 80 81 79 181 182 CONECT 81 80 183 CONECT 82 84 79 83 184 CONECT 83 82 185 CONECT 84 86 82 85 186 CONECT 85 84 187 CONECT 86 77 84 87 188 CONECT 87 86 189 CONECT 88 90 63 89 190 CONECT 89 88 191 CONECT 90 5 88 91 192 CONECT 91 90 193 CONECT 92 1 CONECT 93 1 CONECT 94 1 CONECT 95 4 CONECT 96 5 CONECT 97 6 CONECT 98 8 CONECT 99 9 CONECT 100 11 CONECT 101 12 CONECT 102 12 CONECT 103 13 CONECT 104 13 CONECT 105 15 CONECT 106 15 CONECT 107 15 CONECT 108 18 CONECT 109 18 CONECT 110 19 CONECT 111 19 CONECT 112 20 CONECT 113 22 CONECT 114 22 CONECT 115 22 CONECT 116 23 CONECT 117 23 CONECT 118 23 CONECT 119 24 CONECT 120 25 CONECT 121 25 CONECT 122 26 CONECT 123 26 CONECT 124 27 CONECT 125 28 CONECT 126 29 CONECT 127 29 CONECT 128 29 CONECT 129 30 CONECT 130 30 CONECT 131 33 CONECT 132 33 CONECT 133 35 CONECT 134 35 CONECT 135 35 CONECT 136 36 CONECT 137 36 CONECT 138 36 CONECT 139 37 CONECT 140 39 CONECT 141 39 CONECT 142 39 CONECT 143 40 CONECT 144 40 CONECT 145 41 CONECT 146 41 CONECT 147 43 CONECT 148 43 CONECT 149 44 CONECT 150 46 CONECT 151 48 CONECT 152 49 CONECT 153 49 CONECT 154 50 CONECT 155 51 CONECT 156 52 CONECT 157 53 CONECT 158 54 CONECT 159 55 CONECT 160 56 CONECT 161 58 CONECT 162 58 CONECT 163 58 CONECT 164 60 CONECT 165 61 CONECT 166 63 CONECT 167 64 CONECT 168 64 CONECT 169 66 CONECT 170 68 CONECT 171 69 CONECT 172 69 CONECT 173 70 CONECT 174 71 CONECT 175 72 CONECT 176 73 CONECT 177 74 CONECT 178 75 CONECT 179 77 CONECT 180 79 CONECT 181 80 CONECT 182 80 CONECT 183 81 CONECT 184 82 CONECT 185 83 CONECT 186 84 CONECT 187 85 CONECT 188 86 CONECT 189 87 CONECT 190 88 CONECT 191 89 CONECT 192 90 CONECT 193 91 MASTER 0 0 0 0 0 0 0 0 193 0 402 0 END SMILES for NP0028409 (sarasinoside J)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC([H])([H])[C@@]3([H])O[C@@]([H])(O[C@@]4([H])[C@]([H])(O[C@@]5([H])C([H])([H])C([H])([H])[C@@]6(C7=C(C([H])([H])C([H])([H])[C@@]6([H])C5(C([H])([H])[H])C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C7([H])[H])C([H])([H])[H])OC([H])([H])[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])N([H])C(=O)C([H])([H])[H])[C@]4([H])O[H])[C@]([H])(N([H])C(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]3([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0028409 (sarasinoside J)InChI=1S/C62H102N2O27/c1-25(18-28(70)19-59(4,5)81)30-11-12-31-29-10-13-38-60(6,7)39(15-17-62(38,9)32(29)14-16-61(30,31)8)89-58-52(46(75)37(24-83-58)88-54-40(63-26(2)68)47(76)42(71)33(20-65)84-54)90-55-41(64-27(3)69)48(77)45(74)36(87-55)23-82-57-53(50(79)44(73)35(22-67)86-57)91-56-51(80)49(78)43(72)34(21-66)85-56/h25,30-31,33-58,65-67,71-81H,10-24H2,1-9H3,(H,63,68)(H,64,69)/t25-,30-,31+,33-,34-,35-,36-,37-,38+,39+,40-,41-,42+,43-,44-,45-,46+,47-,48-,49+,50+,51-,52-,53-,54+,55+,56+,57-,58+,61-,62-/m1/s1 3D Structure for NP0028409 (sarasinoside J) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C62H102N2O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1307.4850 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1306.66700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(2S,3R,4R,5S,6R)-6-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-2-{[(2S,3R,4S,5R)-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-2-{[(2S,5S,7R,11R,14R,15R)-14-[(2R)-6-hydroxy-6-methyl-4-oxoheptan-2-yl]-2,6,6,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(2S,3R,4R,5S,6R)-6-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-2-{[(2S,3R,4S,5R)-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-2-{[(2S,5S,7R,11R,14R,15R)-14-[(2R)-6-hydroxy-6-methyl-4-oxoheptan-2-yl]-2,6,6,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC([H])([H])[C@@]3([H])O[C@@]([H])(O[C@@]4([H])[C@]([H])(O[C@@]5([H])C([H])([H])C([H])([H])[C@@]6(C7=C(C([H])([H])C([H])([H])[C@@]6([H])C5(C([H])([H])[H])C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C7([H])[H])C([H])([H])[H])OC([H])([H])[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])N([H])C(=O)C([H])([H])[H])[C@]4([H])O[H])[C@]([H])(N([H])C(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]3([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C62H102N2O27/c1-25(18-28(70)19-59(4,5)81)30-11-12-31-29-10-13-38-60(6,7)39(15-17-62(38,9)32(29)14-16-61(30,31)8)89-58-52(46(75)37(24-83-58)88-54-40(63-26(2)68)47(76)42(71)33(20-65)84-54)90-55-41(64-27(3)69)48(77)45(74)36(87-55)23-82-57-53(50(79)44(73)35(22-67)86-57)91-56-51(80)49(78)43(72)34(21-66)85-56/h25,30-31,33-58,65-67,71-81H,10-24H2,1-9H3,(H,63,68)(H,64,69)/t25-,30-,31+,33-,34-,35-,36-,37-,38+,39+,40-,41-,42+,43-,44-,45-,46+,47-,48-,49+,50+,51-,52-,53-,54+,55+,56+,57-,58+,61-,62-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IFLLFJMUKCVLRY-KMTMZHINSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00042942 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 9832965 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 66173 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
