Showing NP-Card for gordonoside O (NP0035902)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 19:13:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:07:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0035902 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | gordonoside O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Gordonoside O belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. gordonoside O is found in Gordonia chrysandra. It was first documented in 2011 (PMID: 21473609). Based on a literature review very few articles have been published on gordonoside O. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0035902 (gordonoside O)
Mrv1652306202121133D
178187 0 0 0 0 999 V2000
4.0037 6.2564 4.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1929 6.6976 3.2494 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1046 7.6798 3.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1493 7.4034 2.2545 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6535 7.3084 0.8112 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5812 5.8351 0.2991 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8924 5.5750 -0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1999 6.1405 -1.5128 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6913 4.6576 0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8129 4.1903 -0.6462 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1299 2.8936 -0.1264 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2360 2.2728 -0.8027 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3810 0.8593 -0.2310 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1398 0.1614 -0.3759 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5061 3.1004 -0.6000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6118 2.5299 -1.2996 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2675 4.5208 -1.1120 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4233 5.3224 -0.8170 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0164 5.1503 -0.4926 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8522 6.4339 -1.1214 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3846 4.8472 1.4902 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5059 5.4650 2.5972 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9671 3.4244 1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5104 2.3962 1.7815 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2645 0.9380 1.5385 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1211 0.6533 0.5450 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9067 -0.8896 0.2013 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1699 -1.5575 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5802 -1.6458 1.5260 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9822 -3.0381 1.3343 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2507 -3.0141 0.4299 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7623 -4.3441 0.2920 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7061 -4.7045 1.3032 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7333 -6.1231 1.4809 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9332 -6.8467 0.2605 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5949 -7.1651 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3188 -7.0951 -1.6061 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3436 -7.6079 0.4516 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8841 -6.1372 -0.7138 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6672 -7.1068 -1.4372 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8522 -5.1927 0.0137 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5359 -4.4739 -1.0382 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7302 -3.8070 -0.6313 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8437 -4.6699 -0.8759 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0760 -3.9563 -0.8416 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1954 -3.0011 -2.0368 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8339 -3.6426 -3.1577 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8233 -2.4915 -2.5184 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3272 -3.3004 -3.5937 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8020 -2.4446 -1.3787 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2034 -1.4250 -0.4368 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5501 -0.1730 -0.6905 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2254 -0.2511 -0.1528 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4986 0.9664 -0.3132 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1726 2.1022 0.4515 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4614 3.3293 0.2955 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5985 2.2708 -0.0731 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2984 3.2543 0.7052 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3605 0.9450 -0.0028 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6442 1.1122 -0.6259 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1286 -4.2069 0.9579 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8987 -4.1290 2.1814 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0800 -2.7895 2.6552 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8530 -2.0717 2.7410 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0811 -0.7064 3.1367 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7633 0.0614 3.0270 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9750 1.4650 3.1665 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6999 -0.6295 4.5431 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7761 -1.1053 5.5305 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9736 -1.4790 4.5981 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4205 -1.5644 5.9608 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7351 -2.8850 4.0441 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9959 -3.5727 3.9844 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0440 -2.4004 -0.9750 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3140 -2.2741 -1.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9119 -3.3308 -1.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6553 -0.9714 -0.7479 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8839 -0.1390 -2.0247 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0264 1.3432 -1.6724 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1627 1.6693 -0.6636 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5128 1.5419 -1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9972 3.1926 -0.0724 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5547 3.4230 0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2601 4.2369 -1.2045 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4477 5.6905 -0.7509 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2096 6.2173 -0.2773 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5048 7.1112 4.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3575 5.7953 5.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7737 5.5247 4.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5448 8.5442 4.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5120 8.0574 2.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4161 7.1952 4.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1537 6.9624 2.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2732 8.4582 2.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3151 7.9101 0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6746 7.7978 0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5174 4.0800 -1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9850 2.1829 -1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6128 0.8867 0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1581 0.2898 -0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4607 0.7673 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7757 3.1386 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3174 3.2085 -1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1873 4.5170 -2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1456 6.2444 -0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1910 5.3556 0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9255 6.5260 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3654 4.7332 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2707 4.7175 3.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5423 5.7706 2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2118 2.6011 2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0332 0.4756 2.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2113 0.5081 1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2094 0.9032 1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2261 -1.4805 -1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2240 -2.6250 -0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0953 -1.1448 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8703 -1.0584 2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4835 -1.7399 2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7117 -3.4390 2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7256 -3.7438 0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0078 -2.3815 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3902 -4.2998 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3555 -7.8204 0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1293 -7.7494 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3317 -5.5776 -1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3105 -6.5818 -1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6020 -5.7889 0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7117 -3.6196 0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8847 -4.6939 -0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1417 -3.4077 0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8338 -2.1594 -1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6827 -4.0043 -2.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9684 -1.4912 -2.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1268 -3.7242 -3.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8025 -2.2142 -1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5102 0.0105 -1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3932 1.2028 -1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4835 0.8122 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2182 1.8823 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6577 3.2580 0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5916 2.6549 -1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7009 4.0293 0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5555 0.6770 1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0182 1.9216 -0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0928 -3.2195 0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7575 -2.2866 1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7919 -0.2589 2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3260 -0.1046 2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0198 -0.2784 3.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7953 1.6742 4.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9335 0.4068 4.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3225 -1.2777 6.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7739 -0.9880 4.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1352 -2.2342 5.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1003 -3.4592 4.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7996 -4.4274 3.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9764 -1.5613 -1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1855 -1.9471 -2.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8390 -3.2334 -1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8132 -3.6741 -1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2136 -2.8414 -2.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3589 -4.2352 -2.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1448 -0.4378 -0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0281 -0.2187 -2.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7486 -0.4846 -2.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0565 1.6521 -1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1615 1.9146 -2.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7615 0.5154 -1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3580 1.9437 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4816 2.0660 -2.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4646 4.3356 1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2090 2.6233 1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1733 3.5204 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1636 3.9814 -1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4337 4.1974 -1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6943 6.2899 -1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5791 6.2073 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
59 57 1 0 0 0 0
57 55 1 0 0 0 0
26 25 1 0 0 0 0
80 82 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
23 82 1 0 0 0 0
55 54 1 0 0 0 0
54 53 1 0 0 0 0
53 52 1 0 0 0 0
23 21 1 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
85 6 1 0 0 0 0
21 6 1 0 0 0 0
55 56 1 0 0 0 0
57 58 1 0 0 0 0
33 61 1 0 0 0 0
61 41 1 0 0 0 0
41 39 1 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
39 35 1 0 0 0 0
2 1 1 1 0 0 0
35 34 1 0 0 0 0
2 3 1 0 0 0 0
34 33 1 0 0 0 0
82 83 1 1 0 0 0
6 7 1 6 0 0 0
31 32 1 0 0 0 0
39 40 1 0 0 0 0
27 28 1 6 0 0 0
41 42 1 0 0 0 0
80 81 1 6 0 0 0
61 62 1 0 0 0 0
74 75 1 6 0 0 0
74 76 1 0 0 0 0
52 59 1 0 0 0 0
85 86 1 0 0 0 0
36 37 2 0 0 0 0
7 9 1 0 0 0 0
43 50 1 0 0 0 0
7 8 2 0 0 0 0
36 38 1 0 0 0 0
30 31 1 0 0 0 0
50 48 1 0 0 0 0
48 46 1 0 0 0 0
46 45 1 0 0 0 0
45 44 1 0 0 0 0
30 29 1 0 0 0 0
31 74 1 0 0 0 0
10 19 1 0 0 0 0
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63 72 1 0 0 0 0
72 70 1 0 0 0 0
70 68 1 0 0 0 0
68 65 1 0 0 0 0
65 64 1 0 0 0 0
64 63 1 0 0 0 0
68 69 1 0 0 0 0
70 71 1 0 0 0 0
26 80 1 0 0 0 0
66 67 1 0 0 0 0
50 51 1 0 0 0 0
59 60 1 0 0 0 0
72 73 1 0 0 0 0
52 51 1 0 0 0 0
43 42 1 0 0 0 0
35 36 1 0 0 0 0
33 32 1 0 0 0 0
12 13 1 0 0 0 0
10 9 1 0 0 0 0
65 66 1 0 0 0 0
63 62 1 0 0 0 0
52137 1 6 0 0 0
55140 1 1 0 0 0
56141 1 0 0 0 0
57142 1 6 0 0 0
59144 1 1 0 0 0
54138 1 0 0 0 0
54139 1 0 0 0 0
58143 1 0 0 0 0
60145 1 0 0 0 0
43129 1 1 0 0 0
46132 1 1 0 0 0
47133 1 0 0 0 0
48134 1 6 0 0 0
49135 1 0 0 0 0
50136 1 6 0 0 0
45130 1 0 0 0 0
45131 1 0 0 0 0
33123 1 1 0 0 0
39126 1 6 0 0 0
40127 1 0 0 0 0
41128 1 1 0 0 0
61146 1 6 0 0 0
35124 1 1 0 0 0
38125 1 0 0 0 0
30120 1 0 0 0 0
30121 1 0 0 0 0
31122 1 1 0 0 0
29118 1 0 0 0 0
29119 1 0 0 0 0
77164 1 1 0 0 0
78165 1 0 0 0 0
78166 1 0 0 0 0
79167 1 0 0 0 0
79168 1 0 0 0 0
26114 1 1 0 0 0
24111 1 0 0 0 0
25112 1 0 0 0 0
25113 1 0 0 0 0
84175 1 0 0 0 0
84176 1 0 0 0 0
85177 1 6 0 0 0
21108 1 1 0 0 0
5 95 1 0 0 0 0
5 96 1 0 0 0 0
4 93 1 0 0 0 0
4 94 1 0 0 0 0
22109 1 0 0 0 0
22110 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
3 90 1 0 0 0 0
3 91 1 0 0 0 0
3 92 1 0 0 0 0
83172 1 0 0 0 0
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81171 1 0 0 0 0
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76163 1 0 0 0 0
86178 1 0 0 0 0
10 97 1 6 0 0 0
15102 1 1 0 0 0
16103 1 0 0 0 0
17104 1 6 0 0 0
19106 1 1 0 0 0
13 99 1 0 0 0 0
13100 1 0 0 0 0
12 98 1 6 0 0 0
14101 1 0 0 0 0
18105 1 0 0 0 0
20107 1 0 0 0 0
63147 1 6 0 0 0
68152 1 1 0 0 0
69153 1 0 0 0 0
70154 1 6 0 0 0
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66149 1 0 0 0 0
66150 1 0 0 0 0
65148 1 6 0 0 0
67151 1 0 0 0 0
71155 1 0 0 0 0
73157 1 0 0 0 0
M END
3D MOL for NP0035902 (gordonoside O)
RDKit 3D
178187 0 0 0 0 0 0 0 0999 V2000
4.0037 6.2564 4.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1929 6.6976 3.2494 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1046 7.6798 3.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1493 7.4034 2.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6535 7.3084 0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5812 5.8351 0.2991 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8924 5.5750 -0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1999 6.1405 -1.5128 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6913 4.6576 0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8129 4.1903 -0.6462 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1299 2.8936 -0.1264 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2360 2.2728 -0.8027 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3810 0.8593 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1398 0.1614 -0.3759 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5061 3.1004 -0.6000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6118 2.5299 -1.2996 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2675 4.5208 -1.1120 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4233 5.3224 -0.8170 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0164 5.1503 -0.4926 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8522 6.4339 -1.1214 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3846 4.8472 1.4902 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5059 5.4650 2.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9671 3.4244 1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5104 2.3962 1.7815 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2645 0.9380 1.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1211 0.6533 0.5450 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9067 -0.8896 0.2013 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1699 -1.5575 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5802 -1.6458 1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9822 -3.0381 1.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2507 -3.0141 0.4299 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7623 -4.3441 0.2920 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7061 -4.7045 1.3032 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7333 -6.1231 1.4809 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9332 -6.8467 0.2605 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5949 -7.1651 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5985 2.2708 -0.0731 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2984 3.2543 0.7052 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3605 0.9450 -0.0028 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6442 1.1122 -0.6259 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1286 -4.2069 0.9579 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8987 -4.1290 2.1814 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0800 -2.7895 2.6552 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8530 -2.0717 2.7410 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0811 -0.7064 3.1367 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7633 0.0614 3.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9750 1.4650 3.1665 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9736 -1.4790 4.5981 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.0440 -2.4004 -0.9750 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.9119 -3.3308 -1.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8839 -0.1390 -2.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0264 1.3432 -1.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1627 1.6693 -0.6636 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5128 1.5419 -1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9972 3.1926 -0.0724 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5547 3.4230 0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2601 4.2369 -1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4477 5.6905 -0.7509 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2096 6.2173 -0.2773 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5048 7.1112 4.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3575 5.7953 5.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7737 5.5247 4.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5448 8.5442 4.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5120 8.0574 2.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4161 7.1952 4.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1537 6.9624 2.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2732 8.4582 2.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3151 7.9101 0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6746 7.7978 0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5174 4.0800 -1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9850 2.1829 -1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6128 0.8867 0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1581 0.2898 -0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4607 0.7673 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7757 3.1386 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3174 3.2085 -1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1873 4.5170 -2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1456 6.2444 -0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1910 5.3556 0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9255 6.5260 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3654 4.7332 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2707 4.7175 3.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5423 5.7706 2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2118 2.6011 2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0332 0.4756 2.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2113 0.5081 1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2094 0.9032 1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2261 -1.4805 -1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2240 -2.6250 -0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0953 -1.1448 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8703 -1.0584 2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4835 -1.7399 2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7117 -3.4390 2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7256 -3.7438 0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0078 -2.3815 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1293 -7.7494 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2182 1.8823 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6577 3.2580 0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5916 2.6549 -1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7009 4.0293 0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5555 0.6770 1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0182 1.9216 -0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0928 -3.2195 0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7575 -2.2866 1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7919 -0.2589 2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3260 -0.1046 2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0198 -0.2784 3.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7953 1.6742 4.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9335 0.4068 4.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3225 -1.2777 6.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7739 -0.9880 4.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1352 -2.2342 5.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7996 -4.4274 3.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9764 -1.5613 -1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1855 -1.9471 -2.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8390 -3.2334 -1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8132 -3.6741 -1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2136 -2.8414 -2.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3589 -4.2352 -2.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0281 -0.2187 -2.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7486 -0.4846 -2.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0565 1.6521 -1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1615 1.9146 -2.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7615 0.5154 -1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3580 1.9437 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4816 2.0660 -2.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4646 4.3356 1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2090 2.6233 1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1733 3.5204 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1636 3.9814 -1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4337 4.1974 -1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6943 6.2899 -1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5791 6.2073 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
59 57 1 0
57 55 1 0
26 25 1 0
80 82 1 0
23 24 2 0
24 25 1 0
23 82 1 0
55 54 1 0
54 53 1 0
53 52 1 0
23 21 1 0
82 84 1 0
84 85 1 0
85 6 1 0
21 6 1 0
55 56 1 0
57 58 1 0
33 61 1 0
61 41 1 0
41 39 1 0
21 22 1 0
6 5 1 0
5 4 1 0
4 2 1 0
2 22 1 0
39 35 1 0
2 1 1 1
35 34 1 0
2 3 1 0
34 33 1 0
82 83 1 1
6 7 1 6
31 32 1 0
39 40 1 0
27 28 1 6
41 42 1 0
80 81 1 6
61 62 1 0
74 75 1 6
74 76 1 0
52 59 1 0
85 86 1 0
36 37 2 0
7 9 1 0
43 50 1 0
7 8 2 0
36 38 1 0
30 31 1 0
50 48 1 0
48 46 1 0
46 45 1 0
45 44 1 0
30 29 1 0
31 74 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
74 77 1 0
13 14 1 0
27 29 1 0
27 77 1 0
19 20 1 0
44 43 1 0
46 47 1 0
48 49 1 0
27 26 1 0
77 78 1 0
78 79 1 0
79 80 1 0
63 72 1 0
72 70 1 0
70 68 1 0
68 65 1 0
65 64 1 0
64 63 1 0
68 69 1 0
70 71 1 0
26 80 1 0
66 67 1 0
50 51 1 0
59 60 1 0
72 73 1 0
52 51 1 0
43 42 1 0
35 36 1 0
33 32 1 0
12 13 1 0
10 9 1 0
65 66 1 0
63 62 1 0
52137 1 6
55140 1 1
56141 1 0
57142 1 6
59144 1 1
54138 1 0
54139 1 0
58143 1 0
60145 1 0
43129 1 1
46132 1 1
47133 1 0
48134 1 6
49135 1 0
50136 1 6
45130 1 0
45131 1 0
33123 1 1
39126 1 6
40127 1 0
41128 1 1
61146 1 6
35124 1 1
38125 1 0
30120 1 0
30121 1 0
31122 1 1
29118 1 0
29119 1 0
77164 1 1
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26114 1 1
24111 1 0
25112 1 0
25113 1 0
84175 1 0
84176 1 0
85177 1 6
21108 1 1
5 95 1 0
5 96 1 0
4 93 1 0
4 94 1 0
22109 1 0
22110 1 0
1 87 1 0
1 88 1 0
1 89 1 0
3 90 1 0
3 91 1 0
3 92 1 0
83172 1 0
83173 1 0
83174 1 0
28115 1 0
28116 1 0
28117 1 0
81169 1 0
81170 1 0
81171 1 0
75158 1 0
75159 1 0
75160 1 0
76161 1 0
76162 1 0
76163 1 0
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10 97 1 6
15102 1 1
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19106 1 1
13 99 1 0
13100 1 0
12 98 1 6
14101 1 0
18105 1 0
20107 1 0
63147 1 6
68152 1 1
69153 1 0
70154 1 6
72156 1 1
66149 1 0
66150 1 0
65148 1 6
67151 1 0
71155 1 0
73157 1 0
M END
3D SDF for NP0035902 (gordonoside O)
Mrv1652306202121133D
178187 0 0 0 0 999 V2000
4.0037 6.2564 4.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1929 6.6976 3.2494 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1046 7.6798 3.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1493 7.4034 2.2545 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6535 7.3084 0.8112 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5812 5.8351 0.2991 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8924 5.5750 -0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1999 6.1405 -1.5128 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6913 4.6576 0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8129 4.1903 -0.6462 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1299 2.8936 -0.1264 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2360 2.2728 -0.8027 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3810 0.8593 -0.2310 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1398 0.1614 -0.3759 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5061 3.1004 -0.6000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6118 2.5299 -1.2996 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2675 4.5208 -1.1120 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4233 5.3224 -0.8170 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0164 5.1503 -0.4926 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8522 6.4339 -1.1214 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3846 4.8472 1.4902 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5059 5.4650 2.5972 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9671 3.4244 1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5104 2.3962 1.7815 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2645 0.9380 1.5385 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1211 0.6533 0.5450 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9067 -0.8896 0.2013 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1699 -1.5575 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5802 -1.6458 1.5260 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9822 -3.0381 1.3343 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2507 -3.0141 0.4299 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7623 -4.3441 0.2920 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7061 -4.7045 1.3032 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7333 -6.1231 1.4809 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9332 -6.8467 0.2605 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5949 -7.1651 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3188 -7.0951 -1.6061 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3436 -7.6079 0.4516 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8841 -6.1372 -0.7138 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6672 -7.1068 -1.4372 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8522 -5.1927 0.0137 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5359 -4.4739 -1.0382 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7302 -3.8070 -0.6313 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8437 -4.6699 -0.8759 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0760 -3.9563 -0.8416 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1954 -3.0011 -2.0368 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8339 -3.6426 -3.1577 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8233 -2.4915 -2.5184 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3272 -3.3004 -3.5937 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8020 -2.4446 -1.3787 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2034 -1.4250 -0.4368 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5501 -0.1730 -0.6905 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2254 -0.2511 -0.1528 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4986 0.9664 -0.3132 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1726 2.1022 0.4515 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4614 3.3293 0.2955 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5985 2.2708 -0.0731 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2984 3.2543 0.7052 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3605 0.9450 -0.0028 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6442 1.1122 -0.6259 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1286 -4.2069 0.9579 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8987 -4.1290 2.1814 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0800 -2.7895 2.6552 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8530 -2.0717 2.7410 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0811 -0.7064 3.1367 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7633 0.0614 3.0270 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9750 1.4650 3.1665 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6999 -0.6295 4.5431 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7761 -1.1053 5.5305 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9736 -1.4790 4.5981 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4205 -1.5644 5.9608 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7351 -2.8850 4.0441 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9959 -3.5727 3.9844 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0440 -2.4004 -0.9750 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3140 -2.2741 -1.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9119 -3.3308 -1.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6553 -0.9714 -0.7479 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8839 -0.1390 -2.0247 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0264 1.3432 -1.6724 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1627 1.6693 -0.6636 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5128 1.5419 -1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9972 3.1926 -0.0724 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5547 3.4230 0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2601 4.2369 -1.2045 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4477 5.6905 -0.7509 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2096 6.2173 -0.2773 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5048 7.1112 4.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3575 5.7953 5.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7737 5.5247 4.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5448 8.5442 4.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5120 8.0574 2.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4161 7.1952 4.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1537 6.9624 2.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2732 8.4582 2.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3151 7.9101 0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6746 7.7978 0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5174 4.0800 -1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9850 2.1829 -1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6128 0.8867 0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1581 0.2898 -0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4607 0.7673 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7757 3.1386 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3174 3.2085 -1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1873 4.5170 -2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1456 6.2444 -0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1910 5.3556 0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9255 6.5260 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3654 4.7332 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2707 4.7175 3.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5423 5.7706 2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2118 2.6011 2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0332 0.4756 2.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2113 0.5081 1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2094 0.9032 1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2261 -1.4805 -1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2240 -2.6250 -0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0953 -1.1448 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8703 -1.0584 2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4835 -1.7399 2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7117 -3.4390 2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7256 -3.7438 0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0078 -2.3815 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3902 -4.2998 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3555 -7.8204 0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1293 -7.7494 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3317 -5.5776 -1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3105 -6.5818 -1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6020 -5.7889 0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7117 -3.6196 0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8847 -4.6939 -0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1417 -3.4077 0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8338 -2.1594 -1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6827 -4.0043 -2.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9684 -1.4912 -2.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1268 -3.7242 -3.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8025 -2.2142 -1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5102 0.0105 -1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3932 1.2028 -1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4835 0.8122 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2182 1.8823 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6577 3.2580 0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5916 2.6549 -1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7009 4.0293 0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5555 0.6770 1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0182 1.9216 -0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0928 -3.2195 0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7575 -2.2866 1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7919 -0.2589 2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3260 -0.1046 2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0198 -0.2784 3.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7953 1.6742 4.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9335 0.4068 4.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3225 -1.2777 6.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7739 -0.9880 4.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1352 -2.2342 5.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1003 -3.4592 4.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7996 -4.4274 3.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9764 -1.5613 -1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1855 -1.9471 -2.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8390 -3.2334 -1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8132 -3.6741 -1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2136 -2.8414 -2.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3589 -4.2352 -2.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1448 -0.4378 -0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0281 -0.2187 -2.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7486 -0.4846 -2.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0565 1.6521 -1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1615 1.9146 -2.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7615 0.5154 -1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3580 1.9437 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4816 2.0660 -2.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4646 4.3356 1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2090 2.6233 1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1733 3.5204 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1636 3.9814 -1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4337 4.1974 -1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6943 6.2899 -1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5791 6.2073 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
59 57 1 0 0 0 0
57 55 1 0 0 0 0
26 25 1 0 0 0 0
80 82 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
23 82 1 0 0 0 0
55 54 1 0 0 0 0
54 53 1 0 0 0 0
53 52 1 0 0 0 0
23 21 1 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
85 6 1 0 0 0 0
21 6 1 0 0 0 0
55 56 1 0 0 0 0
57 58 1 0 0 0 0
33 61 1 0 0 0 0
61 41 1 0 0 0 0
41 39 1 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
39 35 1 0 0 0 0
2 1 1 1 0 0 0
35 34 1 0 0 0 0
2 3 1 0 0 0 0
34 33 1 0 0 0 0
82 83 1 1 0 0 0
6 7 1 6 0 0 0
31 32 1 0 0 0 0
39 40 1 0 0 0 0
27 28 1 6 0 0 0
41 42 1 0 0 0 0
80 81 1 6 0 0 0
61 62 1 0 0 0 0
74 75 1 6 0 0 0
74 76 1 0 0 0 0
52 59 1 0 0 0 0
85 86 1 0 0 0 0
36 37 2 0 0 0 0
7 9 1 0 0 0 0
43 50 1 0 0 0 0
7 8 2 0 0 0 0
36 38 1 0 0 0 0
30 31 1 0 0 0 0
50 48 1 0 0 0 0
48 46 1 0 0 0 0
46 45 1 0 0 0 0
45 44 1 0 0 0 0
30 29 1 0 0 0 0
31 74 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
74 77 1 0 0 0 0
13 14 1 0 0 0 0
27 29 1 0 0 0 0
27 77 1 0 0 0 0
19 20 1 0 0 0 0
44 43 1 0 0 0 0
46 47 1 0 0 0 0
48 49 1 0 0 0 0
27 26 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
63 72 1 0 0 0 0
72 70 1 0 0 0 0
70 68 1 0 0 0 0
68 65 1 0 0 0 0
65 64 1 0 0 0 0
64 63 1 0 0 0 0
68 69 1 0 0 0 0
70 71 1 0 0 0 0
26 80 1 0 0 0 0
66 67 1 0 0 0 0
50 51 1 0 0 0 0
59 60 1 0 0 0 0
72 73 1 0 0 0 0
52 51 1 0 0 0 0
43 42 1 0 0 0 0
35 36 1 0 0 0 0
33 32 1 0 0 0 0
12 13 1 0 0 0 0
10 9 1 0 0 0 0
65 66 1 0 0 0 0
63 62 1 0 0 0 0
52137 1 6 0 0 0
55140 1 1 0 0 0
56141 1 0 0 0 0
57142 1 6 0 0 0
59144 1 1 0 0 0
54138 1 0 0 0 0
54139 1 0 0 0 0
58143 1 0 0 0 0
60145 1 0 0 0 0
43129 1 1 0 0 0
46132 1 1 0 0 0
47133 1 0 0 0 0
48134 1 6 0 0 0
49135 1 0 0 0 0
50136 1 6 0 0 0
45130 1 0 0 0 0
45131 1 0 0 0 0
33123 1 1 0 0 0
39126 1 6 0 0 0
40127 1 0 0 0 0
41128 1 1 0 0 0
61146 1 6 0 0 0
35124 1 1 0 0 0
38125 1 0 0 0 0
30120 1 0 0 0 0
30121 1 0 0 0 0
31122 1 1 0 0 0
29118 1 0 0 0 0
29119 1 0 0 0 0
77164 1 1 0 0 0
78165 1 0 0 0 0
78166 1 0 0 0 0
79167 1 0 0 0 0
79168 1 0 0 0 0
26114 1 1 0 0 0
24111 1 0 0 0 0
25112 1 0 0 0 0
25113 1 0 0 0 0
84175 1 0 0 0 0
84176 1 0 0 0 0
85177 1 6 0 0 0
21108 1 1 0 0 0
5 95 1 0 0 0 0
5 96 1 0 0 0 0
4 93 1 0 0 0 0
4 94 1 0 0 0 0
22109 1 0 0 0 0
22110 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
3 90 1 0 0 0 0
3 91 1 0 0 0 0
3 92 1 0 0 0 0
83172 1 0 0 0 0
83173 1 0 0 0 0
83174 1 0 0 0 0
28115 1 0 0 0 0
28116 1 0 0 0 0
28117 1 0 0 0 0
81169 1 0 0 0 0
81170 1 0 0 0 0
81171 1 0 0 0 0
75158 1 0 0 0 0
75159 1 0 0 0 0
75160 1 0 0 0 0
76161 1 0 0 0 0
76162 1 0 0 0 0
76163 1 0 0 0 0
86178 1 0 0 0 0
10 97 1 6 0 0 0
15102 1 1 0 0 0
16103 1 0 0 0 0
17104 1 6 0 0 0
19106 1 1 0 0 0
13 99 1 0 0 0 0
13100 1 0 0 0 0
12 98 1 6 0 0 0
14101 1 0 0 0 0
18105 1 0 0 0 0
20107 1 0 0 0 0
63147 1 6 0 0 0
68152 1 1 0 0 0
69153 1 0 0 0 0
70154 1 6 0 0 0
72156 1 1 0 0 0
66149 1 0 0 0 0
66150 1 0 0 0 0
65148 1 6 0 0 0
67151 1 0 0 0 0
71155 1 0 0 0 0
73157 1 0 0 0 0
M END
> <DATABASE_ID>
NP0035902
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C58H92O28/c1-53(2)14-15-58(52(76)86-49-40(72)37(69)35(67)27(19-60)80-49)23(16-53)22-8-9-29-55(5)12-11-31(54(3,4)28(55)10-13-56(29,6)57(22,7)17-30(58)63)81-51-45(85-48-39(71)36(68)34(66)26(18-59)79-48)42(41(73)43(83-51)46(74)75)82-50-44(33(65)25(62)21-78-50)84-47-38(70)32(64)24(61)20-77-47/h8,23-45,47-51,59-73H,9-21H2,1-7H3,(H,74,75)/t23-,24+,25-,26+,27+,28-,29+,30+,31-,32-,33-,34-,35+,36-,37-,38+,39+,40+,41-,42-,43-,44+,45+,47-,48-,49-,50-,51+,55-,56+,57+,58+/m0/s1
> <INCHI_KEY>
GNQHWAAORKJVMT-UFJWLZDESA-N
> <FORMULA>
C58H92O28
> <MOLECULAR_WEIGHT>
1237.346
> <EXACT_MASS>
1236.577512322
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
178
> <JCHEM_AVERAGE_POLARIZABILITY>
125.84418889267124
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.12
> <JCHEM_LOGP>
-2.4064438876666663
> <ALOGPS_LOGS>
-2.58
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.804382500377331
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3020643309222515
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6790186115978187
> <JCHEM_POLAR_SURFACE_AREA>
450.1200000000002
> <JCHEM_REFRACTIVITY>
285.1668
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.27e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0035902 (gordonoside O)
RDKit 3D
178187 0 0 0 0 0 0 0 0999 V2000
4.0037 6.2564 4.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1929 6.6976 3.2494 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1046 7.6798 3.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1493 7.4034 2.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6535 7.3084 0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5812 5.8351 0.2991 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8924 5.5750 -0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1999 6.1405 -1.5128 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6913 4.6576 0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8129 4.1903 -0.6462 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1299 2.8936 -0.1264 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2360 2.2728 -0.8027 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3810 0.8593 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1398 0.1614 -0.3759 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5061 3.1004 -0.6000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6118 2.5299 -1.2996 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2675 4.5208 -1.1120 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4233 5.3224 -0.8170 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0164 5.1503 -0.4926 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8522 6.4339 -1.1214 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3846 4.8472 1.4902 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5059 5.4650 2.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9671 3.4244 1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5104 2.3962 1.7815 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2645 0.9380 1.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1211 0.6533 0.5450 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9067 -0.8896 0.2013 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1699 -1.5575 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5802 -1.6458 1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9822 -3.0381 1.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2507 -3.0141 0.4299 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7623 -4.3441 0.2920 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7061 -4.7045 1.3032 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7333 -6.1231 1.4809 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9332 -6.8467 0.2605 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5949 -7.1651 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3188 -7.0951 -1.6061 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3436 -7.6079 0.4516 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8841 -6.1372 -0.7138 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6672 -7.1068 -1.4372 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8522 -5.1927 0.0137 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5359 -4.4739 -1.0382 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7302 -3.8070 -0.6313 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8437 -4.6699 -0.8759 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0760 -3.9563 -0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1954 -3.0011 -2.0368 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8339 -3.6426 -3.1577 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8233 -2.4915 -2.5184 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3272 -3.3004 -3.5937 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8020 -2.4446 -1.3787 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2034 -1.4250 -0.4368 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5501 -0.1730 -0.6905 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2254 -0.2511 -0.1528 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4986 0.9664 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1726 2.1022 0.4515 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4614 3.3293 0.2955 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5985 2.2708 -0.0731 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2984 3.2543 0.7052 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3605 0.9450 -0.0028 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6442 1.1122 -0.6259 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1286 -4.2069 0.9579 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8987 -4.1290 2.1814 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0800 -2.7895 2.6552 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8530 -2.0717 2.7410 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0811 -0.7064 3.1367 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7633 0.0614 3.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9750 1.4650 3.1665 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6999 -0.6295 4.5431 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0035902 (gordonoside O)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 4.004 6.256 4.483 0.00 0.00 C+0 HETATM 2 C UNK 0 3.193 6.698 3.249 0.00 0.00 C+0 HETATM 3 C UNK 0 2.105 7.680 3.724 0.00 0.00 C+0 HETATM 4 C UNK 0 4.149 7.403 2.255 0.00 0.00 C+0 HETATM 5 C UNK 0 3.654 7.308 0.811 0.00 0.00 C+0 HETATM 6 C UNK 0 3.581 5.835 0.299 0.00 0.00 C+0 HETATM 7 C UNK 0 4.892 5.575 -0.467 0.00 0.00 C+0 HETATM 8 O UNK 0 5.200 6.141 -1.513 0.00 0.00 O+0 HETATM 9 O UNK 0 5.691 4.658 0.120 0.00 0.00 O+0 HETATM 10 C UNK 0 6.813 4.190 -0.646 0.00 0.00 C+0 HETATM 11 O UNK 0 7.130 2.894 -0.126 0.00 0.00 O+0 HETATM 12 C UNK 0 8.236 2.273 -0.803 0.00 0.00 C+0 HETATM 13 C UNK 0 8.381 0.859 -0.231 0.00 0.00 C+0 HETATM 14 O UNK 0 7.140 0.161 -0.376 0.00 0.00 O+0 HETATM 15 C UNK 0 9.506 3.100 -0.600 0.00 0.00 C+0 HETATM 16 O UNK 0 10.612 2.530 -1.300 0.00 0.00 O+0 HETATM 17 C UNK 0 9.268 4.521 -1.112 0.00 0.00 C+0 HETATM 18 O UNK 0 10.423 5.322 -0.817 0.00 0.00 O+0 HETATM 19 C UNK 0 8.016 5.150 -0.493 0.00 0.00 C+0 HETATM 20 O UNK 0 7.852 6.434 -1.121 0.00 0.00 O+0 HETATM 21 C UNK 0 3.385 4.847 1.490 0.00 0.00 C+0 HETATM 22 C UNK 0 2.506 5.465 2.597 0.00 0.00 C+0 HETATM 23 C UNK 0 2.967 3.424 1.097 0.00 0.00 C+0 HETATM 24 C UNK 0 3.510 2.396 1.782 0.00 0.00 C+0 HETATM 25 C UNK 0 3.264 0.938 1.539 0.00 0.00 C+0 HETATM 26 C UNK 0 2.121 0.653 0.545 0.00 0.00 C+0 HETATM 27 C UNK 0 1.907 -0.890 0.201 0.00 0.00 C+0 HETATM 28 C UNK 0 3.170 -1.558 -0.397 0.00 0.00 C+0 HETATM 29 C UNK 0 1.580 -1.646 1.526 0.00 0.00 C+0 HETATM 30 C UNK 0 0.982 -3.038 1.334 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.251 -3.014 0.430 0.00 0.00 C+0 HETATM 32 O UNK 0 -0.762 -4.344 0.292 0.00 0.00 O+0 HETATM 33 C UNK 0 -1.706 -4.705 1.303 0.00 0.00 C+0 HETATM 34 O UNK 0 -1.733 -6.123 1.481 0.00 0.00 O+0 HETATM 35 C UNK 0 -1.933 -6.847 0.261 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.595 -7.165 -0.418 0.00 0.00 C+0 HETATM 37 O UNK 0 -0.319 -7.095 -1.606 0.00 0.00 O+0 HETATM 38 O UNK 0 0.344 -7.608 0.452 0.00 0.00 O+0 HETATM 39 C UNK 0 -2.884 -6.137 -0.714 0.00 0.00 C+0 HETATM 40 O UNK 0 -3.667 -7.107 -1.437 0.00 0.00 O+0 HETATM 41 C UNK 0 -3.852 -5.193 0.014 0.00 0.00 C+0 HETATM 42 O UNK 0 -4.536 -4.474 -1.038 0.00 0.00 O+0 HETATM 43 C UNK 0 -5.730 -3.807 -0.631 0.00 0.00 C+0 HETATM 44 O UNK 0 -6.844 -4.670 -0.876 0.00 0.00 O+0 HETATM 45 C UNK 0 -8.076 -3.956 -0.842 0.00 0.00 C+0 HETATM 46 C UNK 0 -8.195 -3.001 -2.037 0.00 0.00 C+0 HETATM 47 O UNK 0 -8.834 -3.643 -3.158 0.00 0.00 O+0 HETATM 48 C UNK 0 -6.823 -2.491 -2.518 0.00 0.00 C+0 HETATM 49 O UNK 0 -6.327 -3.300 -3.594 0.00 0.00 O+0 HETATM 50 C UNK 0 -5.802 -2.445 -1.379 0.00 0.00 C+0 HETATM 51 O UNK 0 -6.203 -1.425 -0.437 0.00 0.00 O+0 HETATM 52 C UNK 0 -5.550 -0.173 -0.691 0.00 0.00 C+0 HETATM 53 O UNK 0 -4.225 -0.251 -0.153 0.00 0.00 O+0 HETATM 54 C UNK 0 -3.499 0.966 -0.313 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.173 2.102 0.452 0.00 0.00 C+0 HETATM 56 O UNK 0 -3.461 3.329 0.296 0.00 0.00 O+0 HETATM 57 C UNK 0 -5.598 2.271 -0.073 0.00 0.00 C+0 HETATM 58 O UNK 0 -6.298 3.254 0.705 0.00 0.00 O+0 HETATM 59 C UNK 0 -6.361 0.945 -0.003 0.00 0.00 C+0 HETATM 60 O UNK 0 -7.644 1.112 -0.626 0.00 0.00 O+0 HETATM 61 C UNK 0 -3.129 -4.207 0.958 0.00 0.00 C+0 HETATM 62 O UNK 0 -3.899 -4.129 2.181 0.00 0.00 O+0 HETATM 63 C UNK 0 -4.080 -2.789 2.655 0.00 0.00 C+0 HETATM 64 O UNK 0 -2.853 -2.072 2.741 0.00 0.00 O+0 HETATM 65 C UNK 0 -3.081 -0.706 3.137 0.00 0.00 C+0 HETATM 66 C UNK 0 -1.763 0.061 3.027 0.00 0.00 C+0 HETATM 67 O UNK 0 -1.975 1.465 3.167 0.00 0.00 O+0 HETATM 68 C UNK 0 -3.700 -0.630 4.543 0.00 0.00 C+0 HETATM 69 O UNK 0 -2.776 -1.105 5.531 0.00 0.00 O+0 HETATM 70 C UNK 0 -4.974 -1.479 4.598 0.00 0.00 C+0 HETATM 71 O UNK 0 -5.420 -1.564 5.961 0.00 0.00 O+0 HETATM 72 C UNK 0 -4.735 -2.885 4.044 0.00 0.00 C+0 HETATM 73 O UNK 0 -5.996 -3.573 3.984 0.00 0.00 O+0 HETATM 74 C UNK 0 0.044 -2.400 -0.975 0.00 0.00 C+0 HETATM 75 C UNK 0 -1.314 -2.274 -1.721 0.00 0.00 C+0 HETATM 76 C UNK 0 0.912 -3.331 -1.843 0.00 0.00 C+0 HETATM 77 C UNK 0 0.655 -0.971 -0.748 0.00 0.00 C+0 HETATM 78 C UNK 0 0.884 -0.139 -2.025 0.00 0.00 C+0 HETATM 79 C UNK 0 1.026 1.343 -1.672 0.00 0.00 C+0 HETATM 80 C UNK 0 2.163 1.669 -0.664 0.00 0.00 C+0 HETATM 81 C UNK 0 3.513 1.542 -1.433 0.00 0.00 C+0 HETATM 82 C UNK 0 1.997 3.193 -0.072 0.00 0.00 C+0 HETATM 83 C UNK 0 0.555 3.423 0.472 0.00 0.00 C+0 HETATM 84 C UNK 0 2.260 4.237 -1.204 0.00 0.00 C+0 HETATM 85 C UNK 0 2.448 5.691 -0.751 0.00 0.00 C+0 HETATM 86 O UNK 0 1.210 6.217 -0.277 0.00 0.00 O+0 HETATM 87 H UNK 0 4.505 7.111 4.952 0.00 0.00 H+0 HETATM 88 H UNK 0 3.357 5.795 5.239 0.00 0.00 H+0 HETATM 89 H UNK 0 4.774 5.525 4.216 0.00 0.00 H+0 HETATM 90 H UNK 0 2.545 8.544 4.234 0.00 0.00 H+0 HETATM 91 H UNK 0 1.512 8.057 2.884 0.00 0.00 H+0 HETATM 92 H UNK 0 1.416 7.195 4.426 0.00 0.00 H+0 HETATM 93 H UNK 0 5.154 6.962 2.305 0.00 0.00 H+0 HETATM 94 H UNK 0 4.273 8.458 2.530 0.00 0.00 H+0 HETATM 95 H UNK 0 4.315 7.910 0.175 0.00 0.00 H+0 HETATM 96 H UNK 0 2.675 7.798 0.757 0.00 0.00 H+0 HETATM 97 H UNK 0 6.517 4.080 -1.698 0.00 0.00 H+0 HETATM 98 H UNK 0 7.985 2.183 -1.868 0.00 0.00 H+0 HETATM 99 H UNK 0 8.613 0.887 0.839 0.00 0.00 H+0 HETATM 100 H UNK 0 9.158 0.290 -0.749 0.00 0.00 H+0 HETATM 101 H UNK 0 6.461 0.767 -0.021 0.00 0.00 H+0 HETATM 102 H UNK 0 9.776 3.139 0.463 0.00 0.00 H+0 HETATM 103 H UNK 0 11.317 3.208 -1.265 0.00 0.00 H+0 HETATM 104 H UNK 0 9.187 4.517 -2.207 0.00 0.00 H+0 HETATM 105 H UNK 0 10.146 6.244 -0.999 0.00 0.00 H+0 HETATM 106 H UNK 0 8.191 5.356 0.570 0.00 0.00 H+0 HETATM 107 H UNK 0 6.926 6.526 -1.430 0.00 0.00 H+0 HETATM 108 H UNK 0 4.365 4.733 1.975 0.00 0.00 H+0 HETATM 109 H UNK 0 2.271 4.718 3.366 0.00 0.00 H+0 HETATM 110 H UNK 0 1.542 5.771 2.179 0.00 0.00 H+0 HETATM 111 H UNK 0 4.212 2.601 2.590 0.00 0.00 H+0 HETATM 112 H UNK 0 3.033 0.476 2.505 0.00 0.00 H+0 HETATM 113 H UNK 0 4.211 0.508 1.202 0.00 0.00 H+0 HETATM 114 H UNK 0 1.209 0.903 1.102 0.00 0.00 H+0 HETATM 115 H UNK 0 3.226 -1.480 -1.483 0.00 0.00 H+0 HETATM 116 H UNK 0 3.224 -2.625 -0.170 0.00 0.00 H+0 HETATM 117 H UNK 0 4.095 -1.145 0.010 0.00 0.00 H+0 HETATM 118 H UNK 0 0.870 -1.058 2.120 0.00 0.00 H+0 HETATM 119 H UNK 0 2.483 -1.740 2.142 0.00 0.00 H+0 HETATM 120 H UNK 0 0.712 -3.439 2.319 0.00 0.00 H+0 HETATM 121 H UNK 0 1.726 -3.744 0.949 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.008 -2.381 0.909 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.390 -4.300 2.271 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.356 -7.820 0.538 0.00 0.00 H+0 HETATM 125 H UNK 0 1.129 -7.749 -0.114 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.332 -5.578 -1.478 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.311 -6.582 -1.957 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.602 -5.789 0.551 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.712 -3.620 0.445 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.885 -4.694 -0.852 0.00 0.00 H+0 HETATM 131 H UNK 0 -8.142 -3.408 0.106 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.834 -2.159 -1.745 0.00 0.00 H+0 HETATM 133 H UNK 0 -9.683 -4.004 -2.846 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.968 -1.491 -2.942 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.127 -3.724 -3.974 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.803 -2.214 -1.772 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.510 0.011 -1.773 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.393 1.203 -1.379 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.483 0.812 0.066 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.218 1.882 1.524 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.658 3.258 0.848 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.592 2.655 -1.101 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.701 4.029 0.735 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.556 0.677 1.043 0.00 0.00 H+0 HETATM 145 H UNK 0 -8.018 1.922 -0.222 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.093 -3.220 0.484 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.758 -2.287 1.955 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.792 -0.259 2.433 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.326 -0.105 2.038 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.020 -0.278 3.756 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.795 1.674 4.103 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.934 0.407 4.812 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.322 -1.278 6.327 0.00 0.00 H+0 HETATM 154 H UNK 0 -5.774 -0.988 4.030 0.00 0.00 H+0 HETATM 155 H UNK 0 -6.135 -2.234 5.954 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.100 -3.459 4.730 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.800 -4.427 3.549 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.976 -1.561 -1.220 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.186 -1.947 -2.757 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.839 -3.233 -1.767 0.00 0.00 H+0 HETATM 161 H UNK 0 1.813 -3.674 -1.336 0.00 0.00 H+0 HETATM 162 H UNK 0 1.214 -2.841 -2.775 0.00 0.00 H+0 HETATM 163 H UNK 0 0.359 -4.235 -2.124 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.145 -0.438 -0.207 0.00 0.00 H+0 HETATM 165 H UNK 0 0.028 -0.219 -2.701 0.00 0.00 H+0 HETATM 166 H UNK 0 1.749 -0.485 -2.597 0.00 0.00 H+0 HETATM 167 H UNK 0 0.057 1.652 -1.271 0.00 0.00 H+0 HETATM 168 H UNK 0 1.161 1.915 -2.599 0.00 0.00 H+0 HETATM 169 H UNK 0 3.761 0.515 -1.690 0.00 0.00 H+0 HETATM 170 H UNK 0 4.358 1.944 -0.868 0.00 0.00 H+0 HETATM 171 H UNK 0 3.482 2.066 -2.394 0.00 0.00 H+0 HETATM 172 H UNK 0 0.465 4.336 1.062 0.00 0.00 H+0 HETATM 173 H UNK 0 0.209 2.623 1.130 0.00 0.00 H+0 HETATM 174 H UNK 0 -0.173 3.520 -0.341 0.00 0.00 H+0 HETATM 175 H UNK 0 3.164 3.981 -1.763 0.00 0.00 H+0 HETATM 176 H UNK 0 1.434 4.197 -1.926 0.00 0.00 H+0 HETATM 177 H UNK 0 2.694 6.290 -1.637 0.00 0.00 H+0 HETATM 178 H UNK 0 0.579 6.207 -1.019 0.00 0.00 H+0 CONECT 1 2 87 88 89 CONECT 2 4 22 1 3 CONECT 3 2 90 91 92 CONECT 4 5 2 93 94 CONECT 5 6 4 95 96 CONECT 6 85 21 5 7 CONECT 7 6 9 8 CONECT 8 7 CONECT 9 7 10 CONECT 10 19 11 9 97 CONECT 11 12 10 CONECT 12 15 11 13 98 CONECT 13 14 12 99 100 CONECT 14 13 101 CONECT 15 17 12 16 102 CONECT 16 15 103 CONECT 17 19 15 18 104 CONECT 18 17 105 CONECT 19 10 17 20 106 CONECT 20 19 107 CONECT 21 23 6 22 108 CONECT 22 21 2 109 110 CONECT 23 24 82 21 CONECT 24 23 25 111 CONECT 25 26 24 112 113 CONECT 26 25 27 80 114 CONECT 27 28 29 77 26 CONECT 28 27 115 116 117 CONECT 29 30 27 118 119 CONECT 30 31 29 120 121 CONECT 31 32 30 74 122 CONECT 32 31 33 CONECT 33 61 34 32 123 CONECT 34 35 33 CONECT 35 39 34 36 124 CONECT 36 37 38 35 CONECT 37 36 CONECT 38 36 125 CONECT 39 41 35 40 126 CONECT 40 39 127 CONECT 41 61 39 42 128 CONECT 42 41 43 CONECT 43 50 44 42 129 CONECT 44 45 43 CONECT 45 46 44 130 131 CONECT 46 48 45 47 132 CONECT 47 46 133 CONECT 48 50 46 49 134 CONECT 49 48 135 CONECT 50 43 48 51 136 CONECT 51 50 52 CONECT 52 53 59 51 137 CONECT 53 54 52 CONECT 54 55 53 138 139 CONECT 55 57 54 56 140 CONECT 56 55 141 CONECT 57 59 55 58 142 CONECT 58 57 143 CONECT 59 57 52 60 144 CONECT 60 59 145 CONECT 61 33 41 62 146 CONECT 62 61 63 CONECT 63 72 64 62 147 CONECT 64 65 63 CONECT 65 68 64 66 148 CONECT 66 67 65 149 150 CONECT 67 66 151 CONECT 68 70 65 69 152 CONECT 69 68 153 CONECT 70 72 68 71 154 CONECT 71 70 155 CONECT 72 63 70 73 156 CONECT 73 72 157 CONECT 74 75 76 31 77 CONECT 75 74 158 159 160 CONECT 76 74 161 162 163 CONECT 77 74 27 78 164 CONECT 78 77 79 165 166 CONECT 79 78 80 167 168 CONECT 80 82 81 79 26 CONECT 81 80 169 170 171 CONECT 82 80 23 84 83 CONECT 83 82 172 173 174 CONECT 84 82 85 175 176 CONECT 85 84 6 86 177 CONECT 86 85 178 CONECT 87 1 CONECT 88 1 CONECT 89 1 CONECT 90 3 CONECT 91 3 CONECT 92 3 CONECT 93 4 CONECT 94 4 CONECT 95 5 CONECT 96 5 CONECT 97 10 CONECT 98 12 CONECT 99 13 CONECT 100 13 CONECT 101 14 CONECT 102 15 CONECT 103 16 CONECT 104 17 CONECT 105 18 CONECT 106 19 CONECT 107 20 CONECT 108 21 CONECT 109 22 CONECT 110 22 CONECT 111 24 CONECT 112 25 CONECT 113 25 CONECT 114 26 CONECT 115 28 CONECT 116 28 CONECT 117 28 CONECT 118 29 CONECT 119 29 CONECT 120 30 CONECT 121 30 CONECT 122 31 CONECT 123 33 CONECT 124 35 CONECT 125 38 CONECT 126 39 CONECT 127 40 CONECT 128 41 CONECT 129 43 CONECT 130 45 CONECT 131 45 CONECT 132 46 CONECT 133 47 CONECT 134 48 CONECT 135 49 CONECT 136 50 CONECT 137 52 CONECT 138 54 CONECT 139 54 CONECT 140 55 CONECT 141 56 CONECT 142 57 CONECT 143 58 CONECT 144 59 CONECT 145 60 CONECT 146 61 CONECT 147 63 CONECT 148 65 CONECT 149 66 CONECT 150 66 CONECT 151 67 CONECT 152 68 CONECT 153 69 CONECT 154 70 CONECT 155 71 CONECT 156 72 CONECT 157 73 CONECT 158 75 CONECT 159 75 CONECT 160 75 CONECT 161 76 CONECT 162 76 CONECT 163 76 CONECT 164 77 CONECT 165 78 CONECT 166 78 CONECT 167 79 CONECT 168 79 CONECT 169 81 CONECT 170 81 CONECT 171 81 CONECT 172 83 CONECT 173 83 CONECT 174 83 CONECT 175 84 CONECT 176 84 CONECT 177 85 CONECT 178 86 MASTER 0 0 0 0 0 0 0 0 178 0 374 0 END SMILES for NP0035902 (gordonoside O)[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] INCHI for NP0035902 (gordonoside O)InChI=1S/C58H92O28/c1-53(2)14-15-58(52(76)86-49-40(72)37(69)35(67)27(19-60)80-49)23(16-53)22-8-9-29-55(5)12-11-31(54(3,4)28(55)10-13-56(29,6)57(22,7)17-30(58)63)81-51-45(85-48-39(71)36(68)34(66)26(18-59)79-48)42(41(73)43(83-51)46(74)75)82-50-44(33(65)25(62)21-78-50)84-47-38(70)32(64)24(61)20-77-47/h8,23-45,47-51,59-73H,9-21H2,1-7H3,(H,74,75)/t23-,24+,25-,26+,27+,28-,29+,30+,31-,32-,33-,34-,35+,36-,37-,38+,39+,40+,41-,42-,43-,44+,45+,47-,48-,49-,50-,51+,55-,56+,57+,58+/m0/s1 3D Structure for NP0035902 (gordonoside O) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C58H92O28 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1237.3460 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1236.57751 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H92O28/c1-53(2)14-15-58(52(76)86-49-40(72)37(69)35(67)27(19-60)80-49)23(16-53)22-8-9-29-55(5)12-11-31(54(3,4)28(55)10-13-56(29,6)57(22,7)17-30(58)63)81-51-45(85-48-39(71)36(68)34(66)26(18-59)79-48)42(41(73)43(83-51)46(74)75)82-50-44(33(65)25(62)21-78-50)84-47-38(70)32(64)24(61)20-77-47/h8,23-45,47-51,59-73H,9-21H2,1-7H3,(H,74,75)/t23-,24+,25-,26+,27+,28-,29+,30+,31-,32-,33-,34-,35+,36-,37-,38+,39+,40+,41-,42-,43-,44+,45+,47-,48-,49-,50-,51+,55-,56+,57+,58+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GNQHWAAORKJVMT-UFJWLZDESA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
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| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 26398503 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 67503 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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