Showing NP-Card for Aralia-saponin VIII (NP0031377)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 22:28:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:59:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0031377 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Aralia-saponin VIII | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Aralia-saponin VIII is found in Aralia elata. It was first documented in 2001 (Song, S. -J., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0031377 (Aralia-saponin VIII)
Mrv1652306202100283D
188197 0 0 0 0 999 V2000
-9.0546 0.8991 2.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3161 1.1389 0.9977 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1988 2.0542 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1069 -0.2083 0.2615 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7580 -0.8575 0.5987 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5282 0.0187 0.1679 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2555 -0.3219 -1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1333 -0.6202 -2.1225 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9393 -0.2424 -1.6394 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5982 -0.4947 -3.0120 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4512 -1.3596 -3.0150 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0251 -1.6981 -4.3401 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8831 -2.7142 -4.2266 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3643 -3.0549 -5.5095 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5810 -0.4356 -5.0987 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2332 -0.6991 -6.4630 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7218 0.5832 -5.1024 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2732 1.8249 -5.6725 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2511 0.8429 -3.6928 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3877 1.7130 -3.7851 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9026 1.5268 0.2238 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9603 1.8336 1.2982 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6643 2.4206 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4754 3.2423 -0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2107 3.9680 -1.1244 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9878 3.4217 -0.3569 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6050 4.1480 -0.7422 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8376 5.6529 -1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1302 3.4865 -2.0772 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3100 3.7889 -2.4795 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2983 3.3771 -1.3891 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1480 1.9645 -1.1944 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3019 1.2017 -1.5665 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4649 1.2544 -2.9776 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6148 0.5252 -3.3953 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8617 0.8079 -4.8856 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1088 0.2838 -5.3313 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3868 -0.9721 -3.1331 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5270 -1.6997 -3.6074 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1172 -1.2272 -1.6301 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5978 -2.5685 -1.4219 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5869 -3.5988 -1.4455 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6908 -4.1253 -2.7745 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5954 -4.9318 -3.2340 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5495 -4.0942 -3.9844 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5267 -4.8727 -4.6064 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9421 -5.7815 -2.1372 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4769 -7.0160 -2.6907 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9483 -6.0204 -1.0199 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3654 -6.9092 -0.0511 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2492 -4.6695 -0.3733 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3251 -4.8706 0.5724 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2244 -3.9771 1.6894 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4100 -2.6263 1.2782 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6592 -2.0016 1.6052 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8335 -2.5517 0.7735 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6889 -2.1343 -0.5840 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9142 -2.0507 3.1228 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3178 -0.9024 3.7551 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3159 -3.2874 3.8050 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1534 -3.7108 4.8928 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1479 -4.4429 2.8301 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5722 -5.5679 3.5180 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0602 -0.2432 -1.0762 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0808 -0.1868 0.3677 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4001 -1.2380 1.0481 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0950 -1.4362 0.5008 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3676 -2.4777 1.1653 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8990 -2.7455 0.3556 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5066 -3.1907 -0.9447 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0739 -2.0462 2.6013 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6870 -3.0117 3.3303 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4082 -1.8158 3.3147 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1908 -1.3011 4.6375 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3067 -0.8436 2.5445 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5927 -0.8259 3.2047 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0190 4.1063 -0.0467 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9772 3.5252 1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4069 5.6118 -0.1787 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8006 5.7953 -0.4244 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4876 3.9640 0.3933 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1819 2.6579 1.1601 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0991 2.7990 1.9758 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3431 3.2576 1.1636 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7609 4.6439 1.7511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5831 2.1871 1.3183 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1427 2.3375 2.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1386 0.7037 1.0909 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2752 -0.3519 1.0272 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6379 -0.6974 2.3712 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4945 0.2175 2.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1977 1.8386 2.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0438 0.4583 2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7155 2.2898 -0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1600 1.5774 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4084 3.0025 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1744 -0.0605 -0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9151 -0.9075 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7643 -1.0464 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7038 -1.8461 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4122 -1.0034 -3.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8474 -2.1816 -4.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0687 -2.3018 -3.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2372 -3.6247 -3.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2669 -3.7964 -5.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7003 0.0108 -4.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7458 -1.5550 -6.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5366 0.2410 -5.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7970 1.5649 -6.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4974 1.3780 -3.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1065 2.4338 -4.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4166 1.7509 -0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6115 1.4831 2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1034 2.9173 1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2532 3.3482 -1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0319 3.8699 -2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3852 5.0299 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8639 2.3926 -0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0447 6.1551 -1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1558 6.2031 -0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5888 5.8083 -1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7897 3.7872 -2.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2284 2.3952 -2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5257 3.2210 -3.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4253 4.8442 -2.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3147 3.6077 -1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1801 1.6269 -1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5019 0.8665 -2.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8642 1.8876 -5.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0610 0.3849 -5.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1969 -0.6074 -4.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5192 -1.3136 -3.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3192 -2.6543 -3.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0403 -1.1162 -1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5671 -3.1808 -1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0297 -5.6153 -3.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0623 -3.3877 -3.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0358 -3.4974 -4.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5819 -5.7882 -4.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0545 -5.2828 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3453 -7.6061 -1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8532 -6.5171 -1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0236 -6.9833 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3547 -4.3661 0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1978 -4.0470 2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5271 -0.9528 1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8771 -3.6419 0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7851 -2.1532 1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4690 -2.4506 -1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9858 -1.9658 3.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4127 -0.7975 3.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3449 -3.0558 4.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2356 -2.9376 5.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1156 -4.7922 2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1042 -5.6616 4.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0642 -0.5507 -1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9821 -2.1537 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9725 -3.3949 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5166 -3.5250 0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4964 -1.8381 0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0088 -2.4393 -1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5028 -1.1135 2.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2533 -3.8822 3.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9283 -2.7716 3.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4072 -1.7693 4.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9088 0.1756 2.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3679 -0.5786 4.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8603 2.4478 1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0296 3.6630 0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8161 4.0157 2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1466 6.1685 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9140 6.1018 -1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2458 5.8517 0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3262 4.7692 1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9568 2.4200 1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1157 1.8001 0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2639 1.8604 2.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8938 3.5148 2.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9023 4.6015 2.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9869 5.3970 1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6939 5.0227 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3367 2.3892 3.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7616 1.5030 3.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7556 3.2399 2.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4618 0.3914 1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5552 0.6331 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8442 -1.2778 0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8563 -1.0816 2.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
21 22 1 0 0 0 0
6 5 1 0 0 0 0
5 4 1 0 0 0 0
4 2 1 0 0 0 0
2 22 1 0 0 0 0
27 28 1 6 0 0 0
69 70 1 0 0 0 0
84 85 1 1 0 0 0
30 31 1 0 0 0 0
2 1 1 1 0 0 0
56 57 1 0 0 0 0
77 79 1 6 0 0 0
53 62 1 0 0 0 0
6 7 1 6 0 0 0
62 60 1 0 0 0 0
7 9 1 0 0 0 0
60 58 1 0 0 0 0
7 8 2 0 0 0 0
30 29 1 0 0 0 0
77 78 1 0 0 0 0
31 77 1 0 0 0 0
2 3 1 0 0 0 0
77 81 1 0 0 0 0
86 87 1 1 0 0 0
27 29 1 0 0 0 0
27 81 1 0 0 0 0
58 55 1 0 0 0 0
55 54 1 0 0 0 0
54 53 1 0 0 0 0
27 26 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
10 19 1 0 0 0 0
19 17 1 0 0 0 0
17 15 1 0 0 0 0
15 12 1 0 0 0 0
12 11 1 0 0 0 0
11 10 1 0 0 0 0
15 16 1 0 0 0 0
17 18 1 0 0 0 0
19 20 1 0 0 0 0
83 84 1 0 0 0 0
12 13 1 0 0 0 0
26 84 1 0 0 0 0
13 14 1 0 0 0 0
58 59 1 0 0 0 0
60 61 1 0 0 0 0
62 63 1 0 0 0 0
26 25 1 0 0 0 0
84 86 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
23 86 1 0 0 0 0
66 75 1 0 0 0 0
42 51 1 0 0 0 0
51 49 1 0 0 0 0
49 47 1 0 0 0 0
47 44 1 0 0 0 0
44 43 1 0 0 0 0
43 42 1 0 0 0 0
47 48 1 0 0 0 0
49 50 1 0 0 0 0
51 52 1 0 0 0 0
75 73 1 0 0 0 0
45 46 1 0 0 0 0
73 71 1 0 0 0 0
71 68 1 0 0 0 0
23 21 1 0 0 0 0
86 88 1 0 0 0 0
88 89 1 0 0 0 0
89 6 1 0 0 0 0
21 6 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
33 64 1 0 0 0 0
64 40 1 0 0 0 0
40 38 1 0 0 0 0
38 35 1 0 0 0 0
35 34 1 0 0 0 0
34 33 1 0 0 0 0
38 39 1 0 0 0 0
40 41 1 0 0 0 0
64 65 1 0 0 0 0
73 74 1 0 0 0 0
36 37 1 0 0 0 0
31 32 1 0 0 0 0
66 65 1 0 0 0 0
75 76 1 0 0 0 0
79 80 1 0 0 0 0
89 90 1 0 0 0 0
55 56 1 0 0 0 0
53 52 1 0 0 0 0
68 69 1 0 0 0 0
10 9 1 0 0 0 0
44 45 1 0 0 0 0
42 41 1 0 0 0 0
35 36 1 0 0 0 0
33 32 1 0 0 0 0
63155 1 0 0 0 0
53145 1 1 0 0 0
58150 1 6 0 0 0
59151 1 0 0 0 0
60152 1 1 0 0 0
61153 1 0 0 0 0
62154 1 6 0 0 0
56147 1 0 0 0 0
56148 1 0 0 0 0
55146 1 6 0 0 0
57149 1 0 0 0 0
66157 1 1 0 0 0
71162 1 6 0 0 0
72163 1 0 0 0 0
73164 1 1 0 0 0
74165 1 0 0 0 0
75166 1 6 0 0 0
76167 1 0 0 0 0
69159 1 0 0 0 0
69160 1 0 0 0 0
68158 1 1 0 0 0
70161 1 0 0 0 0
30124 1 0 0 0 0
30125 1 0 0 0 0
31126 1 6 0 0 0
29122 1 0 0 0 0
29123 1 0 0 0 0
81174 1 1 0 0 0
82175 1 0 0 0 0
82176 1 0 0 0 0
83177 1 0 0 0 0
83178 1 0 0 0 0
26118 1 6 0 0 0
24115 1 0 0 0 0
25116 1 0 0 0 0
25117 1 0 0 0 0
88185 1 0 0 0 0
88186 1 0 0 0 0
89187 1 6 0 0 0
21112 1 6 0 0 0
5 99 1 0 0 0 0
5100 1 0 0 0 0
4 97 1 0 0 0 0
4 98 1 0 0 0 0
22113 1 0 0 0 0
22114 1 0 0 0 0
28119 1 0 0 0 0
28120 1 0 0 0 0
28121 1 0 0 0 0
85179 1 0 0 0 0
85180 1 0 0 0 0
85181 1 0 0 0 0
1 91 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
79171 1 0 0 0 0
79172 1 0 0 0 0
78168 1 0 0 0 0
78169 1 0 0 0 0
78170 1 0 0 0 0
3 94 1 0 0 0 0
3 95 1 0 0 0 0
3 96 1 0 0 0 0
87182 1 0 0 0 0
87183 1 0 0 0 0
87184 1 0 0 0 0
10101 1 6 0 0 0
15106 1 1 0 0 0
16107 1 0 0 0 0
17108 1 6 0 0 0
18109 1 0 0 0 0
19110 1 1 0 0 0
20111 1 0 0 0 0
12102 1 6 0 0 0
13103 1 0 0 0 0
13104 1 0 0 0 0
14105 1 0 0 0 0
42135 1 1 0 0 0
47140 1 1 0 0 0
48141 1 0 0 0 0
49142 1 6 0 0 0
50143 1 0 0 0 0
51144 1 1 0 0 0
45137 1 0 0 0 0
45138 1 0 0 0 0
44136 1 6 0 0 0
46139 1 0 0 0 0
33127 1 1 0 0 0
38132 1 6 0 0 0
39133 1 0 0 0 0
40134 1 1 0 0 0
64156 1 1 0 0 0
36129 1 0 0 0 0
36130 1 0 0 0 0
35128 1 1 0 0 0
37131 1 0 0 0 0
80173 1 0 0 0 0
90188 1 0 0 0 0
M END
3D MOL for NP0031377 (Aralia-saponin VIII)
RDKit 3D
188197 0 0 0 0 0 0 0 0999 V2000
-9.0546 0.8991 2.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3161 1.1389 0.9977 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1988 2.0542 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1069 -0.2083 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7580 -0.8575 0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5282 0.0187 0.1679 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2555 -0.3219 -1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1333 -0.6202 -2.1225 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9393 -0.2424 -1.6394 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5982 -0.4947 -3.0120 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4512 -1.3596 -3.0150 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0251 -1.6981 -4.3401 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8831 -2.7142 -4.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3643 -3.0549 -5.5095 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5810 -0.4356 -5.0987 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2332 -0.6991 -6.4630 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7218 0.5832 -5.1024 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2732 1.8249 -5.6725 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2511 0.8429 -3.6928 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3877 1.7130 -3.7851 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9026 1.5268 0.2238 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9603 1.8336 1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6643 2.4206 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4754 3.2423 -0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2107 3.9680 -1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9878 3.4217 -0.3569 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6050 4.1480 -0.7422 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8376 5.6529 -1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1302 3.4865 -2.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3100 3.7889 -2.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2983 3.3771 -1.3891 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1480 1.9645 -1.1944 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3019 1.2017 -1.5665 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4649 1.2544 -2.9776 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6148 0.5252 -3.3953 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8617 0.8079 -4.8856 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1088 0.2838 -5.3313 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3868 -0.9721 -3.1331 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5270 -1.6997 -3.6074 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1172 -1.2272 -1.6301 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5978 -2.5685 -1.4219 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5869 -3.5988 -1.4455 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6908 -4.1253 -2.7745 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5954 -4.9318 -3.2340 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5495 -4.0942 -3.9844 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5267 -4.8727 -4.6064 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9421 -5.7815 -2.1372 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4769 -7.0160 -2.6907 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9483 -6.0204 -1.0199 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3654 -6.9092 -0.0511 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2492 -4.6695 -0.3733 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3251 -4.8706 0.5724 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2244 -3.9771 1.6894 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4100 -2.6263 1.2782 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6592 -2.0016 1.6052 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8335 -2.5517 0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6889 -2.1343 -0.5840 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9142 -2.0507 3.1228 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3178 -0.9024 3.7551 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3159 -3.2874 3.8050 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1534 -3.7108 4.8928 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1479 -4.4429 2.8301 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5722 -5.5679 3.5180 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0602 -0.2432 -1.0762 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0808 -0.1868 0.3677 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4001 -1.2380 1.0481 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0950 -1.4362 0.5008 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3676 -2.4777 1.1653 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8990 -2.7455 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5066 -3.1907 -0.9447 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0739 -2.0462 2.6013 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6870 -3.0117 3.3303 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4082 -1.8158 3.3147 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1908 -1.3011 4.6375 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3067 -0.8436 2.5445 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5927 -0.8259 3.2047 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0190 4.1063 -0.0467 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9772 3.5252 1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4069 5.6118 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8006 5.7953 -0.4244 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4876 3.9640 0.3933 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1819 2.6579 1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0991 2.7990 1.9758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3431 3.2576 1.1636 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7609 4.6439 1.7511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5831 2.1871 1.3183 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1427 2.3375 2.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1386 0.7037 1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2752 -0.3519 1.0272 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6379 -0.6974 2.3712 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4945 0.2175 2.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1977 1.8386 2.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0438 0.4583 2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7155 2.2898 -0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1600 1.5774 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4084 3.0025 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1744 -0.0605 -0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9151 -0.9075 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7643 -1.0464 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7038 -1.8461 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4122 -1.0034 -3.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8474 -2.1816 -4.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0687 -2.3018 -3.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2372 -3.6247 -3.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2669 -3.7964 -5.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7003 0.0108 -4.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7458 -1.5550 -6.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5366 0.2410 -5.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7970 1.5649 -6.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4974 1.3780 -3.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1065 2.4338 -4.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4166 1.7509 -0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6115 1.4831 2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1034 2.9173 1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2532 3.3482 -1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0319 3.8699 -2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3852 5.0299 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8639 2.3926 -0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0447 6.1551 -1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1558 6.2031 -0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5888 5.8083 -1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7897 3.7872 -2.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2284 2.3952 -2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5257 3.2210 -3.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4253 4.8442 -2.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3147 3.6077 -1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1801 1.6269 -1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5019 0.8665 -2.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8642 1.8876 -5.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0610 0.3849 -5.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1969 -0.6074 -4.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5192 -1.3136 -3.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3192 -2.6543 -3.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0403 -1.1162 -1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5671 -3.1808 -1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0297 -5.6153 -3.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0623 -3.3877 -3.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0358 -3.4974 -4.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5819 -5.7882 -4.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0545 -5.2828 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3453 -7.6061 -1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8532 -6.5171 -1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0236 -6.9833 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3547 -4.3661 0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1978 -4.0470 2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5271 -0.9528 1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8771 -3.6419 0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7851 -2.1532 1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4690 -2.4506 -1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9858 -1.9658 3.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4127 -0.7975 3.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3449 -3.0558 4.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2356 -2.9376 5.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1156 -4.7922 2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1042 -5.6616 4.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0642 -0.5507 -1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9821 -2.1537 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9725 -3.3949 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5166 -3.5250 0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4964 -1.8381 0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0088 -2.4393 -1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5028 -1.1135 2.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2533 -3.8822 3.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9283 -2.7716 3.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4072 -1.7693 4.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9088 0.1756 2.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3679 -0.5786 4.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8603 2.4478 1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0296 3.6630 0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8161 4.0157 2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1466 6.1685 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9140 6.1018 -1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2458 5.8517 0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3262 4.7692 1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9568 2.4200 1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1157 1.8001 0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2639 1.8604 2.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8938 3.5148 2.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9023 4.6015 2.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9869 5.3970 1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6939 5.0227 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3367 2.3892 3.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7616 1.5030 3.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7556 3.2399 2.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4618 0.3914 1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5552 0.6331 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8442 -1.2778 0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8563 -1.0816 2.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
21 22 1 0
6 5 1 0
5 4 1 0
4 2 1 0
2 22 1 0
27 28 1 6
69 70 1 0
84 85 1 1
30 31 1 0
2 1 1 1
56 57 1 0
77 79 1 6
53 62 1 0
6 7 1 6
62 60 1 0
7 9 1 0
60 58 1 0
7 8 2 0
30 29 1 0
77 78 1 0
31 77 1 0
2 3 1 0
77 81 1 0
86 87 1 1
27 29 1 0
27 81 1 0
58 55 1 0
55 54 1 0
54 53 1 0
27 26 1 0
81 82 1 0
82 83 1 0
10 19 1 0
19 17 1 0
17 15 1 0
15 12 1 0
12 11 1 0
11 10 1 0
15 16 1 0
17 18 1 0
19 20 1 0
83 84 1 0
12 13 1 0
26 84 1 0
13 14 1 0
58 59 1 0
60 61 1 0
62 63 1 0
26 25 1 0
84 86 1 0
23 24 2 0
24 25 1 0
23 86 1 0
66 75 1 0
42 51 1 0
51 49 1 0
49 47 1 0
47 44 1 0
44 43 1 0
43 42 1 0
47 48 1 0
49 50 1 0
51 52 1 0
75 73 1 0
45 46 1 0
73 71 1 0
71 68 1 0
23 21 1 0
86 88 1 0
88 89 1 0
89 6 1 0
21 6 1 0
68 67 1 0
67 66 1 0
71 72 1 0
33 64 1 0
64 40 1 0
40 38 1 0
38 35 1 0
35 34 1 0
34 33 1 0
38 39 1 0
40 41 1 0
64 65 1 0
73 74 1 0
36 37 1 0
31 32 1 0
66 65 1 0
75 76 1 0
79 80 1 0
89 90 1 0
55 56 1 0
53 52 1 0
68 69 1 0
10 9 1 0
44 45 1 0
42 41 1 0
35 36 1 0
33 32 1 0
63155 1 0
53145 1 1
58150 1 6
59151 1 0
60152 1 1
61153 1 0
62154 1 6
56147 1 0
56148 1 0
55146 1 6
57149 1 0
66157 1 1
71162 1 6
72163 1 0
73164 1 1
74165 1 0
75166 1 6
76167 1 0
69159 1 0
69160 1 0
68158 1 1
70161 1 0
30124 1 0
30125 1 0
31126 1 6
29122 1 0
29123 1 0
81174 1 1
82175 1 0
82176 1 0
83177 1 0
83178 1 0
26118 1 6
24115 1 0
25116 1 0
25117 1 0
88185 1 0
88186 1 0
89187 1 6
21112 1 6
5 99 1 0
5100 1 0
4 97 1 0
4 98 1 0
22113 1 0
22114 1 0
28119 1 0
28120 1 0
28121 1 0
85179 1 0
85180 1 0
85181 1 0
1 91 1 0
1 92 1 0
1 93 1 0
79171 1 0
79172 1 0
78168 1 0
78169 1 0
78170 1 0
3 94 1 0
3 95 1 0
3 96 1 0
87182 1 0
87183 1 0
87184 1 0
10101 1 6
15106 1 1
16107 1 0
17108 1 6
18109 1 0
19110 1 1
20111 1 0
12102 1 6
13103 1 0
13104 1 0
14105 1 0
42135 1 1
47140 1 1
48141 1 0
49142 1 6
50143 1 0
51144 1 1
45137 1 0
45138 1 0
44136 1 6
46139 1 0
33127 1 1
38132 1 6
39133 1 0
40134 1 1
64156 1 1
36129 1 0
36130 1 0
35128 1 1
37131 1 0
80173 1 0
90188 1 0
M END
3D SDF for NP0031377 (Aralia-saponin VIII)
Mrv1652306202100283D
188197 0 0 0 0 999 V2000
-9.0546 0.8991 2.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3161 1.1389 0.9977 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1988 2.0542 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1069 -0.2083 0.2615 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7580 -0.8575 0.5987 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5282 0.0187 0.1679 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2555 -0.3219 -1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1333 -0.6202 -2.1225 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9393 -0.2424 -1.6394 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5982 -0.4947 -3.0120 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4512 -1.3596 -3.0150 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0251 -1.6981 -4.3401 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8831 -2.7142 -4.2266 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3643 -3.0549 -5.5095 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5810 -0.4356 -5.0987 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2332 -0.6991 -6.4630 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7218 0.5832 -5.1024 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2732 1.8249 -5.6725 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2511 0.8429 -3.6928 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3877 1.7130 -3.7851 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9026 1.5268 0.2238 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9603 1.8336 1.2982 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6643 2.4206 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4754 3.2423 -0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2107 3.9680 -1.1244 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9878 3.4217 -0.3569 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6050 4.1480 -0.7422 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8376 5.6529 -1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1302 3.4865 -2.0772 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3100 3.7889 -2.4795 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2983 3.3771 -1.3891 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1480 1.9645 -1.1944 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3019 1.2017 -1.5665 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4649 1.2544 -2.9776 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6148 0.5252 -3.3953 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8617 0.8079 -4.8856 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1088 0.2838 -5.3313 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3868 -0.9721 -3.1331 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5270 -1.6997 -3.6074 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1172 -1.2272 -1.6301 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5978 -2.5685 -1.4219 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5869 -3.5988 -1.4455 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6908 -4.1253 -2.7745 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5954 -4.9318 -3.2340 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5495 -4.0942 -3.9844 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5267 -4.8727 -4.6064 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9421 -5.7815 -2.1372 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4769 -7.0160 -2.6907 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9483 -6.0204 -1.0199 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3654 -6.9092 -0.0511 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2492 -4.6695 -0.3733 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3251 -4.8706 0.5724 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2244 -3.9771 1.6894 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4100 -2.6263 1.2782 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6592 -2.0016 1.6052 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8335 -2.5517 0.7735 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6889 -2.1343 -0.5840 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9142 -2.0507 3.1228 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3178 -0.9024 3.7551 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3159 -3.2874 3.8050 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1534 -3.7108 4.8928 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1479 -4.4429 2.8301 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5722 -5.5679 3.5180 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0602 -0.2432 -1.0762 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0808 -0.1868 0.3677 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4001 -1.2380 1.0481 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0950 -1.4362 0.5008 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3676 -2.4777 1.1653 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8990 -2.7455 0.3556 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5066 -3.1907 -0.9447 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0739 -2.0462 2.6013 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6870 -3.0117 3.3303 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4082 -1.8158 3.3147 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1908 -1.3011 4.6375 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3067 -0.8436 2.5445 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5927 -0.8259 3.2047 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0190 4.1063 -0.0467 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9772 3.5252 1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4069 5.6118 -0.1787 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8006 5.7953 -0.4244 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4876 3.9640 0.3933 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1819 2.6579 1.1601 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0991 2.7990 1.9758 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3431 3.2576 1.1636 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7609 4.6439 1.7511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5831 2.1871 1.3183 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1427 2.3375 2.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1386 0.7037 1.0909 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2752 -0.3519 1.0272 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6379 -0.6974 2.3712 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4945 0.2175 2.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1977 1.8386 2.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0438 0.4583 2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7155 2.2898 -0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1600 1.5774 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4084 3.0025 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1744 -0.0605 -0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9151 -0.9075 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7643 -1.0464 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7038 -1.8461 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4122 -1.0034 -3.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8474 -2.1816 -4.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0687 -2.3018 -3.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2372 -3.6247 -3.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2669 -3.7964 -5.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7003 0.0108 -4.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7458 -1.5550 -6.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5366 0.2410 -5.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7970 1.5649 -6.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4974 1.3780 -3.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1065 2.4338 -4.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4166 1.7509 -0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6115 1.4831 2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1034 2.9173 1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2532 3.3482 -1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0319 3.8699 -2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3852 5.0299 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8639 2.3926 -0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0447 6.1551 -1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1558 6.2031 -0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5888 5.8083 -1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7897 3.7872 -2.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2284 2.3952 -2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5257 3.2210 -3.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4253 4.8442 -2.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3147 3.6077 -1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1801 1.6269 -1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5019 0.8665 -2.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8642 1.8876 -5.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0610 0.3849 -5.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1969 -0.6074 -4.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5192 -1.3136 -3.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3192 -2.6543 -3.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0403 -1.1162 -1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5671 -3.1808 -1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0297 -5.6153 -3.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0623 -3.3877 -3.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0358 -3.4974 -4.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5819 -5.7882 -4.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0545 -5.2828 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3453 -7.6061 -1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8532 -6.5171 -1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0236 -6.9833 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3547 -4.3661 0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1978 -4.0470 2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5271 -0.9528 1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8771 -3.6419 0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7851 -2.1532 1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4690 -2.4506 -1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9858 -1.9658 3.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4127 -0.7975 3.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3449 -3.0558 4.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2356 -2.9376 5.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1156 -4.7922 2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1042 -5.6616 4.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0642 -0.5507 -1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9821 -2.1537 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9725 -3.3949 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5166 -3.5250 0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4964 -1.8381 0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0088 -2.4393 -1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5028 -1.1135 2.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2533 -3.8822 3.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9283 -2.7716 3.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4072 -1.7693 4.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9088 0.1756 2.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3679 -0.5786 4.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8603 2.4478 1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0296 3.6630 0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8161 4.0157 2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1466 6.1685 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9140 6.1018 -1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2458 5.8517 0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3262 4.7692 1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9568 2.4200 1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1157 1.8001 0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2639 1.8604 2.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8938 3.5148 2.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9023 4.6015 2.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9869 5.3970 1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6939 5.0227 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3367 2.3892 3.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7616 1.5030 3.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7556 3.2399 2.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4618 0.3914 1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5552 0.6331 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8442 -1.2778 0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8563 -1.0816 2.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
21 22 1 0 0 0 0
6 5 1 0 0 0 0
5 4 1 0 0 0 0
4 2 1 0 0 0 0
2 22 1 0 0 0 0
27 28 1 6 0 0 0
69 70 1 0 0 0 0
84 85 1 1 0 0 0
30 31 1 0 0 0 0
2 1 1 1 0 0 0
56 57 1 0 0 0 0
77 79 1 6 0 0 0
53 62 1 0 0 0 0
6 7 1 6 0 0 0
62 60 1 0 0 0 0
7 9 1 0 0 0 0
60 58 1 0 0 0 0
7 8 2 0 0 0 0
30 29 1 0 0 0 0
77 78 1 0 0 0 0
31 77 1 0 0 0 0
2 3 1 0 0 0 0
77 81 1 0 0 0 0
86 87 1 1 0 0 0
27 29 1 0 0 0 0
27 81 1 0 0 0 0
58 55 1 0 0 0 0
55 54 1 0 0 0 0
54 53 1 0 0 0 0
27 26 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
10 19 1 0 0 0 0
19 17 1 0 0 0 0
17 15 1 0 0 0 0
15 12 1 0 0 0 0
12 11 1 0 0 0 0
11 10 1 0 0 0 0
15 16 1 0 0 0 0
17 18 1 0 0 0 0
19 20 1 0 0 0 0
83 84 1 0 0 0 0
12 13 1 0 0 0 0
26 84 1 0 0 0 0
13 14 1 0 0 0 0
58 59 1 0 0 0 0
60 61 1 0 0 0 0
62 63 1 0 0 0 0
26 25 1 0 0 0 0
84 86 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
23 86 1 0 0 0 0
66 75 1 0 0 0 0
42 51 1 0 0 0 0
51 49 1 0 0 0 0
49 47 1 0 0 0 0
47 44 1 0 0 0 0
44 43 1 0 0 0 0
43 42 1 0 0 0 0
47 48 1 0 0 0 0
49 50 1 0 0 0 0
51 52 1 0 0 0 0
75 73 1 0 0 0 0
45 46 1 0 0 0 0
73 71 1 0 0 0 0
71 68 1 0 0 0 0
23 21 1 0 0 0 0
86 88 1 0 0 0 0
88 89 1 0 0 0 0
89 6 1 0 0 0 0
21 6 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
33 64 1 0 0 0 0
64 40 1 0 0 0 0
40 38 1 0 0 0 0
38 35 1 0 0 0 0
35 34 1 0 0 0 0
34 33 1 0 0 0 0
38 39 1 0 0 0 0
40 41 1 0 0 0 0
64 65 1 0 0 0 0
73 74 1 0 0 0 0
36 37 1 0 0 0 0
31 32 1 0 0 0 0
66 65 1 0 0 0 0
75 76 1 0 0 0 0
79 80 1 0 0 0 0
89 90 1 0 0 0 0
55 56 1 0 0 0 0
53 52 1 0 0 0 0
68 69 1 0 0 0 0
10 9 1 0 0 0 0
44 45 1 0 0 0 0
42 41 1 0 0 0 0
35 36 1 0 0 0 0
33 32 1 0 0 0 0
63155 1 0 0 0 0
53145 1 1 0 0 0
58150 1 6 0 0 0
59151 1 0 0 0 0
60152 1 1 0 0 0
61153 1 0 0 0 0
62154 1 6 0 0 0
56147 1 0 0 0 0
56148 1 0 0 0 0
55146 1 6 0 0 0
57149 1 0 0 0 0
66157 1 1 0 0 0
71162 1 6 0 0 0
72163 1 0 0 0 0
73164 1 1 0 0 0
74165 1 0 0 0 0
75166 1 6 0 0 0
76167 1 0 0 0 0
69159 1 0 0 0 0
69160 1 0 0 0 0
68158 1 1 0 0 0
70161 1 0 0 0 0
30124 1 0 0 0 0
30125 1 0 0 0 0
31126 1 6 0 0 0
29122 1 0 0 0 0
29123 1 0 0 0 0
81174 1 1 0 0 0
82175 1 0 0 0 0
82176 1 0 0 0 0
83177 1 0 0 0 0
83178 1 0 0 0 0
26118 1 6 0 0 0
24115 1 0 0 0 0
25116 1 0 0 0 0
25117 1 0 0 0 0
88185 1 0 0 0 0
88186 1 0 0 0 0
89187 1 6 0 0 0
21112 1 6 0 0 0
5 99 1 0 0 0 0
5100 1 0 0 0 0
4 97 1 0 0 0 0
4 98 1 0 0 0 0
22113 1 0 0 0 0
22114 1 0 0 0 0
28119 1 0 0 0 0
28120 1 0 0 0 0
28121 1 0 0 0 0
85179 1 0 0 0 0
85180 1 0 0 0 0
85181 1 0 0 0 0
1 91 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
79171 1 0 0 0 0
79172 1 0 0 0 0
78168 1 0 0 0 0
78169 1 0 0 0 0
78170 1 0 0 0 0
3 94 1 0 0 0 0
3 95 1 0 0 0 0
3 96 1 0 0 0 0
87182 1 0 0 0 0
87183 1 0 0 0 0
87184 1 0 0 0 0
10101 1 6 0 0 0
15106 1 1 0 0 0
16107 1 0 0 0 0
17108 1 6 0 0 0
18109 1 0 0 0 0
19110 1 1 0 0 0
20111 1 0 0 0 0
12102 1 6 0 0 0
13103 1 0 0 0 0
13104 1 0 0 0 0
14105 1 0 0 0 0
42135 1 1 0 0 0
47140 1 1 0 0 0
48141 1 0 0 0 0
49142 1 6 0 0 0
50143 1 0 0 0 0
51144 1 1 0 0 0
45137 1 0 0 0 0
45138 1 0 0 0 0
44136 1 6 0 0 0
46139 1 0 0 0 0
33127 1 1 0 0 0
38132 1 6 0 0 0
39133 1 0 0 0 0
40134 1 1 0 0 0
64156 1 1 0 0 0
36129 1 0 0 0 0
36130 1 0 0 0 0
35128 1 1 0 0 0
37131 1 0 0 0 0
80173 1 0 0 0 0
90188 1 0 0 0 0
M END
> <DATABASE_ID>
NP0031377
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]23C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]2([H])C2=C([H])C([H])([H])[C@@]4([H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]5([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H98O30/c1-55(2)13-14-60(54(80)90-51-45(79)41(75)36(70)27(19-63)83-51)24(15-55)23-7-8-31-56(3)11-10-33(57(4,22-66)30(56)9-12-58(31,5)59(23,6)16-32(60)67)86-53-48(89-50-44(78)40(74)35(69)26(18-62)82-50)46(38(72)29(21-65)85-53)87-52-47(42(76)37(71)28(20-64)84-52)88-49-43(77)39(73)34(68)25(17-61)81-49/h7,24-53,61-79H,8-22H2,1-6H3/t24-,25+,26+,27+,28+,29+,30+,31-,32+,33-,34+,35+,36+,37+,38+,39-,40-,41-,42-,43+,44+,45+,46-,47+,48+,49-,50-,51-,52-,53-,56+,57-,58-,59+,60+/m0/s1
> <INCHI_KEY>
ZAXSPHRRDMHCPB-FHQRXJCHSA-N
> <FORMULA>
C60H98O30
> <MOLECULAR_WEIGHT>
1299.414
> <EXACT_MASS>
1298.614291756
> <JCHEM_ACCEPTOR_COUNT>
29
> <JCHEM_ATOM_COUNT>
188
> <JCHEM_AVERAGE_POLARIZABILITY>
129.95624927154273
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aR,5R,6aS,6bS,8aR,9R,10S,12aS,12bS,14bS)-10-{[(2R,3R,4S,5R,6R)-4-{[(2S,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}-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
> <ALOGPS_LOGP>
-0.73
> <JCHEM_LOGP>
-5.268159466333333
> <ALOGPS_LOGS>
-2.11
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.176253952699238
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.74566873083681
> <JCHEM_PKA_STRONGEST_BASIC>
-3.655542587539893
> <JCHEM_POLAR_SURFACE_AREA>
493.7400000000002
> <JCHEM_REFRACTIVITY>
298.9991
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.00e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aR,5R,6aS,6bS,8aR,9R,10S,12aS,12bS,14bS)-10-{[(2R,3R,4S,5R,6R)-4-{[(2S,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}-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0031377 (Aralia-saponin VIII)
RDKit 3D
188197 0 0 0 0 0 0 0 0999 V2000
-9.0546 0.8991 2.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3161 1.1389 0.9977 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1988 2.0542 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1069 -0.2083 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7580 -0.8575 0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5282 0.0187 0.1679 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2555 -0.3219 -1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1333 -0.6202 -2.1225 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9393 -0.2424 -1.6394 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5982 -0.4947 -3.0120 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4512 -1.3596 -3.0150 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0251 -1.6981 -4.3401 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8831 -2.7142 -4.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3643 -3.0549 -5.5095 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5810 -0.4356 -5.0987 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2332 -0.6991 -6.4630 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7218 0.5832 -5.1024 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2732 1.8249 -5.6725 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2511 0.8429 -3.6928 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3877 1.7130 -3.7851 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9026 1.5268 0.2238 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9603 1.8336 1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6643 2.4206 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4754 3.2423 -0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2107 3.9680 -1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9878 3.4217 -0.3569 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6050 4.1480 -0.7422 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8376 5.6529 -1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1302 3.4865 -2.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3100 3.7889 -2.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2983 3.3771 -1.3891 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1480 1.9645 -1.1944 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3019 1.2017 -1.5665 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4649 1.2544 -2.9776 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6148 0.5252 -3.3953 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8617 0.8079 -4.8856 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1088 0.2838 -5.3313 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3868 -0.9721 -3.1331 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5270 -1.6997 -3.6074 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1172 -1.2272 -1.6301 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5978 -2.5685 -1.4219 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5869 -3.5988 -1.4455 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6908 -4.1253 -2.7745 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5954 -4.9318 -3.2340 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5495 -4.0942 -3.9844 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5267 -4.8727 -4.6064 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9421 -5.7815 -2.1372 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4769 -7.0160 -2.6907 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9483 -6.0204 -1.0199 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3654 -6.9092 -0.0511 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2492 -4.6695 -0.3733 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3251 -4.8706 0.5724 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2244 -3.9771 1.6894 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4100 -2.6263 1.2782 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6592 -2.0016 1.6052 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8335 -2.5517 0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6889 -2.1343 -0.5840 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9142 -2.0507 3.1228 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3178 -0.9024 3.7551 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3159 -3.2874 3.8050 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1534 -3.7108 4.8928 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1479 -4.4429 2.8301 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5722 -5.5679 3.5180 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0602 -0.2432 -1.0762 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0808 -0.1868 0.3677 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4001 -1.2380 1.0481 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0950 -1.4362 0.5008 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3676 -2.4777 1.1653 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8990 -2.7455 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5066 -3.1907 -0.9447 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0739 -2.0462 2.6013 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6870 -3.0117 3.3303 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4082 -1.8158 3.3147 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1908 -1.3011 4.6375 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3067 -0.8436 2.5445 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5927 -0.8259 3.2047 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0190 4.1063 -0.0467 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9772 3.5252 1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4069 5.6118 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8006 5.7953 -0.4244 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4876 3.9640 0.3933 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1819 2.6579 1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0991 2.7990 1.9758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3431 3.2576 1.1636 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7609 4.6439 1.7511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5831 2.1871 1.3183 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1427 2.3375 2.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1386 0.7037 1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2752 -0.3519 1.0272 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6379 -0.6974 2.3712 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4945 0.2175 2.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1977 1.8386 2.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0438 0.4583 2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7155 2.2898 -0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1600 1.5774 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4084 3.0025 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1744 -0.0605 -0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9151 -0.9075 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7643 -1.0464 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7038 -1.8461 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4122 -1.0034 -3.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8474 -2.1816 -4.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0687 -2.3018 -3.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2372 -3.6247 -3.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2669 -3.7964 -5.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7003 0.0108 -4.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7458 -1.5550 -6.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5366 0.2410 -5.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7970 1.5649 -6.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4974 1.3780 -3.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1065 2.4338 -4.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4166 1.7509 -0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6115 1.4831 2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1034 2.9173 1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2532 3.3482 -1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0319 3.8699 -2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3852 5.0299 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8639 2.3926 -0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0447 6.1551 -1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1558 6.2031 -0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5888 5.8083 -1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7897 3.7872 -2.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2284 2.3952 -2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5257 3.2210 -3.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4253 4.8442 -2.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3147 3.6077 -1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1801 1.6269 -1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5019 0.8665 -2.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8642 1.8876 -5.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0610 0.3849 -5.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1969 -0.6074 -4.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5192 -1.3136 -3.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3192 -2.6543 -3.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0403 -1.1162 -1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5671 -3.1808 -1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0297 -5.6153 -3.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0623 -3.3877 -3.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0358 -3.4974 -4.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5819 -5.7882 -4.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0545 -5.2828 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3453 -7.6061 -1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8532 -6.5171 -1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0236 -6.9833 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3547 -4.3661 0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1978 -4.0470 2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5271 -0.9528 1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8771 -3.6419 0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7851 -2.1532 1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4690 -2.4506 -1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9858 -1.9658 3.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4127 -0.7975 3.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3449 -3.0558 4.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2356 -2.9376 5.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1156 -4.7922 2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1042 -5.6616 4.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0642 -0.5507 -1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9821 -2.1537 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9725 -3.3949 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5166 -3.5250 0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4964 -1.8381 0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0088 -2.4393 -1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5028 -1.1135 2.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2533 -3.8822 3.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9283 -2.7716 3.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4072 -1.7693 4.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9088 0.1756 2.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3679 -0.5786 4.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8603 2.4478 1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0296 3.6630 0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8161 4.0157 2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1466 6.1685 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9140 6.1018 -1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2458 5.8517 0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3262 4.7692 1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9568 2.4200 1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1157 1.8001 0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2639 1.8604 2.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8938 3.5148 2.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9023 4.6015 2.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9869 5.3970 1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6939 5.0227 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3367 2.3892 3.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7616 1.5030 3.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7556 3.2399 2.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4618 0.3914 1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5552 0.6331 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8442 -1.2778 0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8563 -1.0816 2.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
21 22 1 0
6 5 1 0
5 4 1 0
4 2 1 0
2 22 1 0
27 28 1 6
69 70 1 0
84 85 1 1
30 31 1 0
2 1 1 1
56 57 1 0
77 79 1 6
53 62 1 0
6 7 1 6
62 60 1 0
7 9 1 0
60 58 1 0
7 8 2 0
30 29 1 0
77 78 1 0
31 77 1 0
2 3 1 0
77 81 1 0
86 87 1 1
27 29 1 0
27 81 1 0
58 55 1 0
55 54 1 0
54 53 1 0
27 26 1 0
81 82 1 0
82 83 1 0
10 19 1 0
19 17 1 0
17 15 1 0
15 12 1 0
12 11 1 0
11 10 1 0
15 16 1 0
17 18 1 0
19 20 1 0
83 84 1 0
12 13 1 0
26 84 1 0
13 14 1 0
58 59 1 0
60 61 1 0
62 63 1 0
26 25 1 0
84 86 1 0
23 24 2 0
24 25 1 0
23 86 1 0
66 75 1 0
42 51 1 0
51 49 1 0
49 47 1 0
47 44 1 0
44 43 1 0
43 42 1 0
47 48 1 0
49 50 1 0
51 52 1 0
75 73 1 0
45 46 1 0
73 71 1 0
71 68 1 0
23 21 1 0
86 88 1 0
88 89 1 0
89 6 1 0
21 6 1 0
68 67 1 0
67 66 1 0
71 72 1 0
33 64 1 0
64 40 1 0
40 38 1 0
38 35 1 0
35 34 1 0
34 33 1 0
38 39 1 0
40 41 1 0
64 65 1 0
73 74 1 0
36 37 1 0
31 32 1 0
66 65 1 0
75 76 1 0
79 80 1 0
89 90 1 0
55 56 1 0
53 52 1 0
68 69 1 0
10 9 1 0
44 45 1 0
42 41 1 0
35 36 1 0
33 32 1 0
63155 1 0
53145 1 1
58150 1 6
59151 1 0
60152 1 1
61153 1 0
62154 1 6
56147 1 0
56148 1 0
55146 1 6
57149 1 0
66157 1 1
71162 1 6
72163 1 0
73164 1 1
74165 1 0
75166 1 6
76167 1 0
69159 1 0
69160 1 0
68158 1 1
70161 1 0
30124 1 0
30125 1 0
31126 1 6
29122 1 0
29123 1 0
81174 1 1
82175 1 0
82176 1 0
83177 1 0
83178 1 0
26118 1 6
24115 1 0
25116 1 0
25117 1 0
88185 1 0
88186 1 0
89187 1 6
21112 1 6
5 99 1 0
5100 1 0
4 97 1 0
4 98 1 0
22113 1 0
22114 1 0
28119 1 0
28120 1 0
28121 1 0
85179 1 0
85180 1 0
85181 1 0
1 91 1 0
1 92 1 0
1 93 1 0
79171 1 0
79172 1 0
78168 1 0
78169 1 0
78170 1 0
3 94 1 0
3 95 1 0
3 96 1 0
87182 1 0
87183 1 0
87184 1 0
10101 1 6
15106 1 1
16107 1 0
17108 1 6
18109 1 0
19110 1 1
20111 1 0
12102 1 6
13103 1 0
13104 1 0
14105 1 0
42135 1 1
47140 1 1
48141 1 0
49142 1 6
50143 1 0
51144 1 1
45137 1 0
45138 1 0
44136 1 6
46139 1 0
33127 1 1
38132 1 6
39133 1 0
40134 1 1
64156 1 1
36129 1 0
36130 1 0
35128 1 1
37131 1 0
80173 1 0
90188 1 0
M END
PDB for NP0031377 (Aralia-saponin VIII)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -9.055 0.899 2.329 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.316 1.139 0.998 0.00 0.00 C+0 HETATM 3 C UNK 0 -9.199 2.054 0.127 0.00 0.00 C+0 HETATM 4 C UNK 0 -8.107 -0.208 0.262 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.758 -0.858 0.599 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.528 0.019 0.168 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.255 -0.322 -1.320 0.00 0.00 C+0 HETATM 8 O UNK 0 -6.133 -0.620 -2.123 0.00 0.00 O+0 HETATM 9 O UNK 0 -3.939 -0.242 -1.639 0.00 0.00 O+0 HETATM 10 C UNK 0 -3.598 -0.495 -3.012 0.00 0.00 C+0 HETATM 11 O UNK 0 -2.451 -1.360 -3.015 0.00 0.00 O+0 HETATM 12 C UNK 0 -2.025 -1.698 -4.340 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.883 -2.714 -4.227 0.00 0.00 C+0 HETATM 14 O UNK 0 -0.364 -3.055 -5.510 0.00 0.00 O+0 HETATM 15 C UNK 0 -1.581 -0.436 -5.099 0.00 0.00 C+0 HETATM 16 O UNK 0 -1.233 -0.699 -6.463 0.00 0.00 O+0 HETATM 17 C UNK 0 -2.722 0.583 -5.102 0.00 0.00 C+0 HETATM 18 O UNK 0 -2.273 1.825 -5.673 0.00 0.00 O+0 HETATM 19 C UNK 0 -3.251 0.843 -3.693 0.00 0.00 C+0 HETATM 20 O UNK 0 -4.388 1.713 -3.785 0.00 0.00 O+0 HETATM 21 C UNK 0 -5.903 1.527 0.224 0.00 0.00 C+0 HETATM 22 C UNK 0 -6.960 1.834 1.298 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.664 2.421 0.250 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.475 3.242 -0.801 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.211 3.968 -1.124 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.988 3.422 -0.357 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.605 4.148 -0.742 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.838 5.653 -1.035 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.130 3.486 -2.077 0.00 0.00 C+0 HETATM 30 C UNK 0 1.310 3.789 -2.479 0.00 0.00 C+0 HETATM 31 C UNK 0 2.298 3.377 -1.389 0.00 0.00 C+0 HETATM 32 O UNK 0 2.148 1.964 -1.194 0.00 0.00 O+0 HETATM 33 C UNK 0 3.302 1.202 -1.567 0.00 0.00 C+0 HETATM 34 O UNK 0 3.465 1.254 -2.978 0.00 0.00 O+0 HETATM 35 C UNK 0 4.615 0.525 -3.395 0.00 0.00 C+0 HETATM 36 C UNK 0 4.862 0.808 -4.886 0.00 0.00 C+0 HETATM 37 O UNK 0 6.109 0.284 -5.331 0.00 0.00 O+0 HETATM 38 C UNK 0 4.387 -0.972 -3.133 0.00 0.00 C+0 HETATM 39 O UNK 0 5.527 -1.700 -3.607 0.00 0.00 O+0 HETATM 40 C UNK 0 4.117 -1.227 -1.630 0.00 0.00 C+0 HETATM 41 O UNK 0 3.598 -2.568 -1.422 0.00 0.00 O+0 HETATM 42 C UNK 0 4.587 -3.599 -1.446 0.00 0.00 C+0 HETATM 43 O UNK 0 4.691 -4.125 -2.775 0.00 0.00 O+0 HETATM 44 C UNK 0 3.595 -4.932 -3.234 0.00 0.00 C+0 HETATM 45 C UNK 0 2.550 -4.094 -3.984 0.00 0.00 C+0 HETATM 46 O UNK 0 1.527 -4.873 -4.606 0.00 0.00 O+0 HETATM 47 C UNK 0 2.942 -5.782 -2.137 0.00 0.00 C+0 HETATM 48 O UNK 0 2.477 -7.016 -2.691 0.00 0.00 O+0 HETATM 49 C UNK 0 3.948 -6.020 -1.020 0.00 0.00 C+0 HETATM 50 O UNK 0 3.365 -6.909 -0.051 0.00 0.00 O+0 HETATM 51 C UNK 0 4.249 -4.670 -0.373 0.00 0.00 C+0 HETATM 52 O UNK 0 5.325 -4.871 0.572 0.00 0.00 O+0 HETATM 53 C UNK 0 5.224 -3.977 1.689 0.00 0.00 C+0 HETATM 54 O UNK 0 5.410 -2.626 1.278 0.00 0.00 O+0 HETATM 55 C UNK 0 6.659 -2.002 1.605 0.00 0.00 C+0 HETATM 56 C UNK 0 7.833 -2.552 0.774 0.00 0.00 C+0 HETATM 57 O UNK 0 7.689 -2.134 -0.584 0.00 0.00 O+0 HETATM 58 C UNK 0 6.914 -2.051 3.123 0.00 0.00 C+0 HETATM 59 O UNK 0 6.318 -0.902 3.755 0.00 0.00 O+0 HETATM 60 C UNK 0 6.316 -3.287 3.805 0.00 0.00 C+0 HETATM 61 O UNK 0 7.153 -3.711 4.893 0.00 0.00 O+0 HETATM 62 C UNK 0 6.148 -4.443 2.830 0.00 0.00 C+0 HETATM 63 O UNK 0 5.572 -5.568 3.518 0.00 0.00 O+0 HETATM 64 C UNK 0 3.060 -0.243 -1.076 0.00 0.00 C+0 HETATM 65 O UNK 0 3.081 -0.187 0.368 0.00 0.00 O+0 HETATM 66 C UNK 0 2.400 -1.238 1.048 0.00 0.00 C+0 HETATM 67 O UNK 0 1.095 -1.436 0.501 0.00 0.00 O+0 HETATM 68 C UNK 0 0.368 -2.478 1.165 0.00 0.00 C+0 HETATM 69 C UNK 0 -0.899 -2.745 0.356 0.00 0.00 C+0 HETATM 70 O UNK 0 -0.507 -3.191 -0.945 0.00 0.00 O+0 HETATM 71 C UNK 0 0.074 -2.046 2.601 0.00 0.00 C+0 HETATM 72 O UNK 0 -0.687 -3.012 3.330 0.00 0.00 O+0 HETATM 73 C UNK 0 1.408 -1.816 3.315 0.00 0.00 C+0 HETATM 74 O UNK 0 1.191 -1.301 4.638 0.00 0.00 O+0 HETATM 75 C UNK 0 2.307 -0.844 2.545 0.00 0.00 C+0 HETATM 76 O UNK 0 3.593 -0.826 3.205 0.00 0.00 O+0 HETATM 77 C UNK 0 2.019 4.106 -0.047 0.00 0.00 C+0 HETATM 78 C UNK 0 2.977 3.525 1.035 0.00 0.00 C+0 HETATM 79 C UNK 0 2.407 5.612 -0.179 0.00 0.00 C+0 HETATM 80 O UNK 0 3.801 5.795 -0.424 0.00 0.00 O+0 HETATM 81 C UNK 0 0.488 3.964 0.393 0.00 0.00 C+0 HETATM 82 C UNK 0 0.182 2.658 1.160 0.00 0.00 C+0 HETATM 83 C UNK 0 -1.099 2.799 1.976 0.00 0.00 C+0 HETATM 84 C UNK 0 -2.343 3.258 1.164 0.00 0.00 C+0 HETATM 85 C UNK 0 -2.761 4.644 1.751 0.00 0.00 C+0 HETATM 86 C UNK 0 -3.583 2.187 1.318 0.00 0.00 C+0 HETATM 87 C UNK 0 -4.143 2.337 2.757 0.00 0.00 C+0 HETATM 88 C UNK 0 -3.139 0.704 1.091 0.00 0.00 C+0 HETATM 89 C UNK 0 -4.275 -0.352 1.027 0.00 0.00 C+0 HETATM 90 O UNK 0 -4.638 -0.697 2.371 0.00 0.00 O+0 HETATM 91 H UNK 0 -8.495 0.218 2.979 0.00 0.00 H+0 HETATM 92 H UNK 0 -9.198 1.839 2.876 0.00 0.00 H+0 HETATM 93 H UNK 0 -10.044 0.458 2.162 0.00 0.00 H+0 HETATM 94 H UNK 0 -8.716 2.290 -0.827 0.00 0.00 H+0 HETATM 95 H UNK 0 -10.160 1.577 -0.096 0.00 0.00 H+0 HETATM 96 H UNK 0 -9.408 3.002 0.635 0.00 0.00 H+0 HETATM 97 H UNK 0 -8.174 -0.061 -0.823 0.00 0.00 H+0 HETATM 98 H UNK 0 -8.915 -0.908 0.511 0.00 0.00 H+0 HETATM 99 H UNK 0 -6.764 -1.046 1.677 0.00 0.00 H+0 HETATM 100 H UNK 0 -6.704 -1.846 0.125 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.412 -1.003 -3.542 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.847 -2.182 -4.885 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.069 -2.302 -3.623 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.237 -3.625 -3.731 0.00 0.00 H+0 HETATM 105 H UNK 0 0.267 -3.796 -5.352 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.700 0.011 -4.620 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.746 -1.555 -6.466 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.537 0.241 -5.753 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.797 1.565 -6.489 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.497 1.378 -3.103 0.00 0.00 H+0 HETATM 111 H UNK 0 -4.106 2.434 -4.384 0.00 0.00 H+0 HETATM 112 H UNK 0 -6.417 1.751 -0.724 0.00 0.00 H+0 HETATM 113 H UNK 0 -6.612 1.483 2.272 0.00 0.00 H+0 HETATM 114 H UNK 0 -7.103 2.917 1.397 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.253 3.348 -1.558 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.032 3.870 -2.201 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.385 5.030 -0.925 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.864 2.393 -0.719 0.00 0.00 H+0 HETATM 119 H UNK 0 0.045 6.155 -1.421 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.156 6.203 -0.148 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.589 5.808 -1.815 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.790 3.787 -2.901 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.228 2.395 -2.009 0.00 0.00 H+0 HETATM 124 H UNK 0 1.526 3.221 -3.393 0.00 0.00 H+0 HETATM 125 H UNK 0 1.425 4.844 -2.743 0.00 0.00 H+0 HETATM 126 H UNK 0 3.315 3.608 -1.734 0.00 0.00 H+0 HETATM 127 H UNK 0 4.180 1.627 -1.062 0.00 0.00 H+0 HETATM 128 H UNK 0 5.502 0.867 -2.844 0.00 0.00 H+0 HETATM 129 H UNK 0 4.864 1.888 -5.070 0.00 0.00 H+0 HETATM 130 H UNK 0 4.061 0.385 -5.502 0.00 0.00 H+0 HETATM 131 H UNK 0 6.197 -0.607 -4.930 0.00 0.00 H+0 HETATM 132 H UNK 0 3.519 -1.314 -3.710 0.00 0.00 H+0 HETATM 133 H UNK 0 5.319 -2.654 -3.529 0.00 0.00 H+0 HETATM 134 H UNK 0 5.040 -1.116 -1.049 0.00 0.00 H+0 HETATM 135 H UNK 0 5.567 -3.181 -1.218 0.00 0.00 H+0 HETATM 136 H UNK 0 4.030 -5.615 -3.975 0.00 0.00 H+0 HETATM 137 H UNK 0 2.062 -3.388 -3.307 0.00 0.00 H+0 HETATM 138 H UNK 0 3.036 -3.497 -4.763 0.00 0.00 H+0 HETATM 139 H UNK 0 1.582 -5.788 -4.256 0.00 0.00 H+0 HETATM 140 H UNK 0 2.054 -5.283 -1.727 0.00 0.00 H+0 HETATM 141 H UNK 0 2.345 -7.606 -1.918 0.00 0.00 H+0 HETATM 142 H UNK 0 4.853 -6.517 -1.389 0.00 0.00 H+0 HETATM 143 H UNK 0 4.024 -6.983 0.670 0.00 0.00 H+0 HETATM 144 H UNK 0 3.355 -4.366 0.187 0.00 0.00 H+0 HETATM 145 H UNK 0 4.198 -4.047 2.072 0.00 0.00 H+0 HETATM 146 H UNK 0 6.527 -0.953 1.309 0.00 0.00 H+0 HETATM 147 H UNK 0 7.877 -3.642 0.772 0.00 0.00 H+0 HETATM 148 H UNK 0 8.785 -2.153 1.139 0.00 0.00 H+0 HETATM 149 H UNK 0 8.469 -2.451 -1.074 0.00 0.00 H+0 HETATM 150 H UNK 0 7.986 -1.966 3.334 0.00 0.00 H+0 HETATM 151 H UNK 0 5.413 -0.798 3.379 0.00 0.00 H+0 HETATM 152 H UNK 0 5.345 -3.056 4.262 0.00 0.00 H+0 HETATM 153 H UNK 0 7.236 -2.938 5.486 0.00 0.00 H+0 HETATM 154 H UNK 0 7.116 -4.792 2.457 0.00 0.00 H+0 HETATM 155 H UNK 0 6.104 -5.662 4.335 0.00 0.00 H+0 HETATM 156 H UNK 0 2.064 -0.551 -1.420 0.00 0.00 H+0 HETATM 157 H UNK 0 2.982 -2.154 0.946 0.00 0.00 H+0 HETATM 158 H UNK 0 0.973 -3.395 1.147 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.517 -3.525 0.810 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.496 -1.838 0.229 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.009 -2.439 -1.321 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.503 -1.113 2.613 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.253 -3.882 3.260 0.00 0.00 H+0 HETATM 164 H UNK 0 1.928 -2.772 3.458 0.00 0.00 H+0 HETATM 165 H UNK 0 0.407 -1.769 4.990 0.00 0.00 H+0 HETATM 166 H UNK 0 1.909 0.176 2.627 0.00 0.00 H+0 HETATM 167 H UNK 0 3.368 -0.579 4.128 0.00 0.00 H+0 HETATM 168 H UNK 0 2.860 2.448 1.176 0.00 0.00 H+0 HETATM 169 H UNK 0 4.030 3.663 0.763 0.00 0.00 H+0 HETATM 170 H UNK 0 2.816 4.016 2.002 0.00 0.00 H+0 HETATM 171 H UNK 0 2.147 6.168 0.729 0.00 0.00 H+0 HETATM 172 H UNK 0 1.914 6.102 -1.012 0.00 0.00 H+0 HETATM 173 H UNK 0 4.246 5.852 0.439 0.00 0.00 H+0 HETATM 174 H UNK 0 0.326 4.769 1.125 0.00 0.00 H+0 HETATM 175 H UNK 0 0.957 2.420 1.891 0.00 0.00 H+0 HETATM 176 H UNK 0 0.116 1.800 0.482 0.00 0.00 H+0 HETATM 177 H UNK 0 -1.264 1.860 2.508 0.00 0.00 H+0 HETATM 178 H UNK 0 -0.894 3.515 2.784 0.00 0.00 H+0 HETATM 179 H UNK 0 -2.902 4.601 2.837 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.987 5.397 1.592 0.00 0.00 H+0 HETATM 181 H UNK 0 -3.694 5.023 1.325 0.00 0.00 H+0 HETATM 182 H UNK 0 -3.337 2.389 3.498 0.00 0.00 H+0 HETATM 183 H UNK 0 -4.762 1.503 3.079 0.00 0.00 H+0 HETATM 184 H UNK 0 -4.756 3.240 2.860 0.00 0.00 H+0 HETATM 185 H UNK 0 -2.462 0.391 1.893 0.00 0.00 H+0 HETATM 186 H UNK 0 -2.555 0.633 0.168 0.00 0.00 H+0 HETATM 187 H UNK 0 -3.844 -1.278 0.625 0.00 0.00 H+0 HETATM 188 H UNK 0 -3.856 -1.082 2.805 0.00 0.00 H+0 CONECT 1 2 91 92 93 CONECT 2 4 22 1 3 CONECT 3 2 94 95 96 CONECT 4 5 2 97 98 CONECT 5 6 4 99 100 CONECT 6 5 7 89 21 CONECT 7 6 9 8 CONECT 8 7 CONECT 9 7 10 CONECT 10 19 11 9 101 CONECT 11 12 10 CONECT 12 15 11 13 102 CONECT 13 12 14 103 104 CONECT 14 13 105 CONECT 15 17 12 16 106 CONECT 16 15 107 CONECT 17 19 15 18 108 CONECT 18 17 109 CONECT 19 10 17 20 110 CONECT 20 19 111 CONECT 21 22 23 6 112 CONECT 22 21 2 113 114 CONECT 23 24 86 21 CONECT 24 23 25 115 CONECT 25 26 24 116 117 CONECT 26 27 84 25 118 CONECT 27 28 29 81 26 CONECT 28 27 119 120 121 CONECT 29 30 27 122 123 CONECT 30 31 29 124 125 CONECT 31 30 77 32 126 CONECT 32 31 33 CONECT 33 64 34 32 127 CONECT 34 35 33 CONECT 35 38 34 36 128 CONECT 36 37 35 129 130 CONECT 37 36 131 CONECT 38 40 35 39 132 CONECT 39 38 133 CONECT 40 64 38 41 134 CONECT 41 40 42 CONECT 42 51 43 41 135 CONECT 43 44 42 CONECT 44 47 43 45 136 CONECT 45 46 44 137 138 CONECT 46 45 139 CONECT 47 49 44 48 140 CONECT 48 47 141 CONECT 49 51 47 50 142 CONECT 50 49 143 CONECT 51 42 49 52 144 CONECT 52 51 53 CONECT 53 62 54 52 145 CONECT 54 55 53 CONECT 55 58 54 56 146 CONECT 56 57 55 147 148 CONECT 57 56 149 CONECT 58 60 55 59 150 CONECT 59 58 151 CONECT 60 62 58 61 152 CONECT 61 60 153 CONECT 62 53 60 63 154 CONECT 63 62 155 CONECT 64 33 40 65 156 CONECT 65 64 66 CONECT 66 75 67 65 157 CONECT 67 68 66 CONECT 68 71 67 69 158 CONECT 69 70 68 159 160 CONECT 70 69 161 CONECT 71 73 68 72 162 CONECT 72 71 163 CONECT 73 75 71 74 164 CONECT 74 73 165 CONECT 75 66 73 76 166 CONECT 76 75 167 CONECT 77 79 78 31 81 CONECT 78 77 168 169 170 CONECT 79 77 80 171 172 CONECT 80 79 173 CONECT 81 77 27 82 174 CONECT 82 81 83 175 176 CONECT 83 82 84 177 178 CONECT 84 85 83 26 86 CONECT 85 84 179 180 181 CONECT 86 87 84 23 88 CONECT 87 86 182 183 184 CONECT 88 86 89 185 186 CONECT 89 88 6 90 187 CONECT 90 89 188 CONECT 91 1 CONECT 92 1 CONECT 93 1 CONECT 94 3 CONECT 95 3 CONECT 96 3 CONECT 97 4 CONECT 98 4 CONECT 99 5 CONECT 100 5 CONECT 101 10 CONECT 102 12 CONECT 103 13 CONECT 104 13 CONECT 105 14 CONECT 106 15 CONECT 107 16 CONECT 108 17 CONECT 109 18 CONECT 110 19 CONECT 111 20 CONECT 112 21 CONECT 113 22 CONECT 114 22 CONECT 115 24 CONECT 116 25 CONECT 117 25 CONECT 118 26 CONECT 119 28 CONECT 120 28 CONECT 121 28 CONECT 122 29 CONECT 123 29 CONECT 124 30 CONECT 125 30 CONECT 126 31 CONECT 127 33 CONECT 128 35 CONECT 129 36 CONECT 130 36 CONECT 131 37 CONECT 132 38 CONECT 133 39 CONECT 134 40 CONECT 135 42 CONECT 136 44 CONECT 137 45 CONECT 138 45 CONECT 139 46 CONECT 140 47 CONECT 141 48 CONECT 142 49 CONECT 143 50 CONECT 144 51 CONECT 145 53 CONECT 146 55 CONECT 147 56 CONECT 148 56 CONECT 149 57 CONECT 150 58 CONECT 151 59 CONECT 152 60 CONECT 153 61 CONECT 154 62 CONECT 155 63 CONECT 156 64 CONECT 157 66 CONECT 158 68 CONECT 159 69 CONECT 160 69 CONECT 161 70 CONECT 162 71 CONECT 163 72 CONECT 164 73 CONECT 165 74 CONECT 166 75 CONECT 167 76 CONECT 168 78 CONECT 169 78 CONECT 170 78 CONECT 171 79 CONECT 172 79 CONECT 173 80 CONECT 174 81 CONECT 175 82 CONECT 176 82 CONECT 177 83 CONECT 178 83 CONECT 179 85 CONECT 180 85 CONECT 181 85 CONECT 182 87 CONECT 183 87 CONECT 184 87 CONECT 185 88 CONECT 186 88 CONECT 187 89 CONECT 188 90 MASTER 0 0 0 0 0 0 0 0 188 0 394 0 END SMILES for NP0031377 (Aralia-saponin VIII)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]23C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]2([H])C2=C([H])C([H])([H])[C@@]4([H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]5([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0031377 (Aralia-saponin VIII)InChI=1S/C60H98O30/c1-55(2)13-14-60(54(80)90-51-45(79)41(75)36(70)27(19-63)83-51)24(15-55)23-7-8-31-56(3)11-10-33(57(4,22-66)30(56)9-12-58(31,5)59(23,6)16-32(60)67)86-53-48(89-50-44(78)40(74)35(69)26(18-62)82-50)46(38(72)29(21-65)85-53)87-52-47(42(76)37(71)28(20-64)84-52)88-49-43(77)39(73)34(68)25(17-61)81-49/h7,24-53,61-79H,8-22H2,1-6H3/t24-,25+,26+,27+,28+,29+,30+,31-,32+,33-,34+,35+,36+,37+,38+,39-,40-,41-,42-,43+,44+,45+,46-,47+,48+,49-,50-,51-,52-,53-,56+,57-,58-,59+,60+/m0/s1 3D Structure for NP0031377 (Aralia-saponin VIII) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H98O30 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1299.4140 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1298.61429 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aR,5R,6aS,6bS,8aR,9R,10S,12aS,12bS,14bS)-10-{[(2R,3R,4S,5R,6R)-4-{[(2S,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}-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aR,5R,6aS,6bS,8aR,9R,10S,12aS,12bS,14bS)-10-{[(2R,3R,4S,5R,6R)-4-{[(2S,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}-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]23C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]2([H])C2=C([H])C([H])([H])[C@@]4([H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]5([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H98O30/c1-55(2)13-14-60(54(80)90-51-45(79)41(75)36(70)27(19-63)83-51)24(15-55)23-7-8-31-56(3)11-10-33(57(4,22-66)30(56)9-12-58(31,5)59(23,6)16-32(60)67)86-53-48(89-50-44(78)40(74)35(69)26(18-62)82-50)46(38(72)29(21-65)85-53)87-52-47(42(76)37(71)28(20-64)84-52)88-49-43(77)39(73)34(68)25(17-61)81-49/h7,24-53,61-79H,8-22H2,1-6H3/t24-,25+,26+,27+,28+,29+,30+,31-,32+,33-,34+,35+,36+,37+,38+,39-,40-,41-,42-,43+,44+,45+,46-,47+,48+,49-,50-,51-,52-,53-,56+,57-,58-,59+,60+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZAXSPHRRDMHCPB-FHQRXJCHSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
