Showing NP-Card for yemuoside YM23 (NP0037459)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 20:22:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:09:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0037459 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | yemuoside YM23 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | yemuoside YM23 is found in Stauntonia chinensis. yemuoside YM23 was first documented in 2008 (Hao, G.,et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0037459 (yemuoside YM23)
Mrv1652306202122223D
176185 0 0 0 0 999 V2000
2.9958 -4.1946 -1.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1901 -3.6617 -0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7374 -4.4485 0.7390 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3600 -3.9706 1.1970 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3505 -2.4635 1.6142 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6622 -2.4306 3.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7352 -2.1176 3.6233 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4073 -2.8705 3.8465 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1023 -3.2510 5.1981 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6650 -4.4468 5.1718 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9231 -5.0366 6.4490 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7480 -6.3254 6.2323 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0456 -7.3785 5.5490 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8400 -7.1151 4.1534 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5294 -6.7598 3.9356 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4415 -7.8370 3.6946 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7360 -8.6673 4.9558 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6469 -9.4880 5.3492 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0347 -8.6883 2.4647 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.9142 -9.1498 0.2536 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8367 -8.8209 -0.6390 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9271 -7.4812 -1.1630 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.2199 -7.2788 -1.9641 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.4317 -7.6646 -1.1095 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6025 -7.6267 -1.9446 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2553 -9.0576 -0.5012 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.4338 -8.4417 2.0741 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9509 -9.5215 1.2736 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3130 -8.3163 3.3102 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6804 -8.1342 2.8912 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3745 -5.3190 7.2170 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.0584 -1.8958 1.3293 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1461 -0.4002 1.6281 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1757 0.4773 0.7844 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6535 0.4084 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2383 -0.1253 0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3352 0.6574 0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3560 2.1554 0.8799 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9852 2.8113 0.6119 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9758 4.4023 0.7443 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4237 4.8882 2.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9797 4.9896 -0.2934 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8591 6.4980 -0.5020 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4414 6.9250 -0.8827 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4122 8.3562 -0.9691 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4002 8.8506 -2.3130 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5714 8.4814 -3.0410 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6198 9.4330 -2.9033 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2515 10.7544 -3.5843 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0206 11.8068 -2.9952 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7366 11.0438 -3.4984 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5291 12.4685 -3.4592 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6656 12.8749 -4.1302 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3468 13.2622 -5.4682 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4647 14.4414 -5.6102 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8718 14.0841 -6.1154 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6988 13.5410 -5.0863 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5022 15.3565 -4.3777 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8929 16.6839 -4.7574 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8905 15.3917 -3.7611 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9127 16.3098 -2.6503 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3468 13.9998 -3.3153 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7804 13.9466 -3.4409 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1707 10.3810 -2.2375 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2297 10.6610 -2.0740 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.4397 -1.6482 0.8453 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6865 -2.2372 -0.5629 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3582 -5.2152 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3181 -3.6224 -2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4626 -4.3263 1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5511 -4.3429 7.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0448 -6.7325 7.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6709 -6.1038 5.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4400 -6.2536 3.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3404 -7.9556 -2.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2185 -7.4141 -1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3350 -6.2299 -2.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0946 -9.2662 0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4153 -10.1881 -1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5337 -7.5367 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5869 -9.3901 0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3159 -9.2465 3.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8347 -8.8500 2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0838 1.0642 -1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7132 0.6640 -0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3207 0.1944 0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0698 2.4788 0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7709 2.4596 1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8101 2.6545 -0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9153 5.8632 2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1592 4.2277 2.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5955 4.9943 2.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0107 4.7659 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8296 4.5035 -1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2004 7.0539 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5555 6.7947 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2063 6.4802 -1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4557 8.3955 -2.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8634 9.5716 -1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5212 9.0202 -3.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5324 10.7095 -4.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6945 12.6211 -3.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2521 10.6152 -4.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3721 12.0410 -4.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3705 14.9794 -6.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8085 13.3395 -6.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5787 13.4085 -5.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6596 10.8073 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3984 7.3325 1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2703 6.8461 2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8482 6.5330 0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6483 4.4713 -0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3881 4.4872 2.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5308 4.5870 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3162 2.2829 1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8499 2.5455 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2039 3.0114 3.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9009 1.4055 3.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8343 1.6393 3.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3918 -1.8085 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4088 -1.6198 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7596 -2.2477 -1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 1 2 3 0 0 0
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M END
3D MOL for NP0037459 (yemuoside YM23)
RDKit 3D
176185 0 0 0 0 0 0 0 0999 V2000
2.9958 -4.1946 -1.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1901 -3.6617 -0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7374 -4.4485 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 -3.9706 1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3505 -2.4635 1.6142 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6622 -2.4306 3.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7352 -2.1176 3.6233 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4073 -2.8705 3.8465 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1023 -3.2510 5.1981 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6650 -4.4468 5.1718 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9231 -5.0366 6.4490 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7480 -6.3254 6.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0456 -7.3785 5.5490 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8400 -7.1151 4.1534 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5294 -6.7598 3.9356 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4415 -7.8370 3.6946 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7360 -8.6673 4.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6469 -9.4880 5.3492 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0347 -8.6883 2.4647 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9268 -8.2959 1.3898 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9142 -9.1498 0.2536 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8367 -8.8209 -0.6390 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9271 -7.4812 -1.1630 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3083 -7.2479 -2.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2199 -7.2788 -1.9641 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3561 -5.9191 -2.3847 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4317 -7.6646 -1.1095 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6025 -7.6267 -1.9446 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2553 -9.0576 -0.5012 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3266 -10.0267 -1.5675 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4338 -8.4417 2.0741 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9509 -9.5215 1.2736 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3130 -8.3163 3.3102 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6804 -8.1342 2.8912 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3745 -5.3190 7.2170 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0931 -5.7528 8.5510 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2303 -4.0541 7.2813 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4895 -4.3717 7.8983 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4572 -3.4894 5.8841 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2218 -2.2774 5.9985 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0584 -1.8958 1.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1461 -0.4002 1.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1757 0.4773 0.7844 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6535 0.4084 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2383 -0.1253 0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3352 0.6574 0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3560 2.1554 0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9852 2.8113 0.6119 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9758 4.4023 0.7443 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4237 4.8882 2.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9797 4.9896 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8591 6.4980 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4414 6.9250 -0.8827 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4122 8.3562 -0.9691 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4002 8.8506 -2.3130 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5714 8.4814 -3.0410 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6198 9.4330 -2.9033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2515 10.7544 -3.5843 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0206 11.8068 -2.9952 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7366 11.0438 -3.4984 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5291 12.4685 -3.4592 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6656 12.8749 -4.1302 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3468 13.2622 -5.4682 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4647 14.4414 -5.6102 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8718 14.0841 -6.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6988 13.5410 -5.0863 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5022 15.3565 -4.3777 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8929 16.6839 -4.7574 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8905 15.3917 -3.7611 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9127 16.3098 -2.6503 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3468 13.9998 -3.3153 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7804 13.9466 -3.4409 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1707 10.3810 -2.2375 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2297 10.6610 -2.0740 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6385 6.4416 0.1385 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6005 7.2635 1.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0264 6.7286 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4664 4.8926 0.3531 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5283 4.2346 1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5317 2.7159 1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1697 2.0184 1.3389 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0469 2.0171 2.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4397 -1.6482 0.8453 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6865 -2.2372 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3582 -5.2152 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3181 -3.6224 -2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4626 -4.3263 1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6884 -5.5180 0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0202 -4.6110 2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3512 -4.1408 0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4435 -2.4415 5.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5511 -4.3429 7.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0448 -6.7325 7.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6709 -6.1038 5.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4400 -6.2536 3.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3891 -7.3333 3.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3404 -7.9556 -2.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2185 -7.4141 -1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3350 -6.2299 -2.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2802 -5.8335 -2.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5847 -6.9158 -0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6999 -8.5320 -2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0946 -9.2662 0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4153 -10.1881 -1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5337 -7.5367 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5869 -9.3901 0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3159 -9.2465 3.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8347 -8.8500 2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9509 -6.1142 6.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9602 -5.7618 9.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7625 -3.3054 7.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0447 -3.5766 7.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0699 -4.1862 5.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2993 -1.9190 5.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3411 -2.0819 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8171 -2.4156 1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1806 -0.0745 1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9582 -0.2851 2.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5609 -0.5932 -1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0838 1.0642 -1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7132 0.6640 -0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3207 0.1944 0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0698 2.4788 0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7709 2.4596 1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8101 2.6545 -0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9153 5.8632 2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1592 4.2277 2.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5955 4.9943 2.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0107 4.7659 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8296 4.5035 -1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2004 7.0539 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5555 6.7947 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2063 6.4802 -1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4557 8.3955 -2.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8634 9.5716 -1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5212 9.0202 -3.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5324 10.7095 -4.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6945 12.6211 -3.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2521 10.6152 -4.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3721 12.0410 -4.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0058 14.9962 -6.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3705 14.9794 -6.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8085 13.3395 -6.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5787 13.4085 -5.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2271 15.0203 -3.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5368 17.2787 -4.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5981 15.8143 -4.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3062 15.9656 -1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1389 13.8467 -2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1311 14.7010 -2.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6596 10.8073 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4924 10.2261 -1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3984 7.3325 1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2703 6.8461 2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9278 8.2959 1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1204 7.7779 -0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1856 6.1153 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8482 6.5330 0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6483 4.4713 -0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3881 4.4872 2.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5308 4.5870 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3162 2.2829 1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8499 2.5455 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2039 3.0114 3.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9009 1.4055 3.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8343 1.6393 3.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3918 -1.8085 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4088 -1.6198 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7596 -2.2477 -1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
64 63 1 0
63 62 1 0
55 73 1 0
73 60 1 0
60 58 1 0
58 57 1 0
57 56 1 0
4 3 1 0
3 2 1 0
2 84 1 0
2 1 2 3
48 47 1 0
5 6 1 1
81 43 1 0
45 46 2 0
46 47 1 0
49 48 1 0
52 53 1 0
43 44 1 6
53 54 1 0
75 76 1 1
49 50 1 1
52 51 1 0
81 82 1 1
53 75 1 0
45 43 1 0
75 78 1 0
49 51 1 0
49 78 1 0
45 83 1 0
43 42 1 0
42 41 1 0
41 5 1 0
83 5 1 0
78 79 1 0
79 80 1 0
6 7 2 0
80 81 1 0
48 81 1 0
83 84 1 0
5 4 1 0
56 55 1 0
75 77 1 0
58 59 1 0
6 8 1 0
48132 1 6
60 61 1 0
78166 1 6
73 74 1 0
83174 1 1
67 68 1 0
69 70 1 0
71 72 1 0
29 27 1 0
27 25 1 0
25 23 1 0
23 22 1 0
22 21 1 0
14 33 1 0
33 31 1 0
31 19 1 0
19 16 1 0
16 15 1 0
15 14 1 0
19 20 1 0
31 32 1 0
33 34 1 0
21 29 1 0
17 18 1 0
21 20 1 0
23 24 1 0
25 26 1 0
27 28 1 0
65 66 1 0
62 71 1 0
71 69 1 0
69 67 1 0
67 64 1 0
9 39 1 0
39 37 1 0
37 35 1 0
35 11 1 0
11 10 1 0
10 9 1 0
35 36 1 0
37 38 1 0
39 40 1 0
12 13 1 0
64 65 1 0
62 61 1 0
29 30 1 0
55 54 1 0
14 13 1 0
16 17 1 0
11 12 1 0
9 8 1 0
62147 1 6
67152 1 1
68153 1 0
69154 1 6
70155 1 0
71156 1 1
72157 1 0
65149 1 0
65150 1 0
64148 1 6
66151 1 0
74159 1 0
30111 1 0
29110 1 1
23102 1 1
24103 1 0
24104 1 0
24105 1 0
21101 1 1
25106 1 6
26107 1 0
27108 1 1
28109 1 0
59145 1 0
55141 1 6
58144 1 6
60146 1 6
73158 1 1
57142 1 0
57143 1 0
52138 1 0
52139 1 0
53140 1 6
51136 1 0
51137 1 0
79167 1 0
79168 1 0
80169 1 0
80170 1 0
46129 1 0
47130 1 0
47131 1 0
44126 1 0
44127 1 0
44128 1 0
76160 1 0
76161 1 0
76162 1 0
50133 1 0
50134 1 0
50135 1 0
82171 1 0
82172 1 0
82173 1 0
42124 1 0
42125 1 0
41122 1 0
41123 1 0
4 89 1 0
4 90 1 0
3 87 1 0
3 88 1 0
84175 1 0
84176 1 0
1 85 1 0
1 86 1 0
77163 1 0
77164 1 0
77165 1 0
14 95 1 6
19100 1 1
31112 1 6
32113 1 0
33114 1 1
34115 1 0
17 97 1 0
17 98 1 0
16 96 1 6
18 99 1 0
9 91 1 1
35116 1 6
36117 1 0
37118 1 1
38119 1 0
39120 1 6
40121 1 0
12 93 1 0
12 94 1 0
11 92 1 1
M END
3D SDF for NP0037459 (yemuoside YM23)
Mrv1652306202122223D
176185 0 0 0 0 999 V2000
2.9958 -4.1946 -1.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1901 -3.6617 -0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7374 -4.4485 0.7390 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3600 -3.9706 1.1970 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3505 -2.4635 1.6142 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6622 -2.4306 3.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7352 -2.1176 3.6233 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4073 -2.8705 3.8465 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1023 -3.2510 5.1981 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6650 -4.4468 5.1718 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9231 -5.0366 6.4490 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7480 -6.3254 6.2323 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0456 -7.3785 5.5490 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8400 -7.1151 4.1534 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5294 -6.7598 3.9356 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4415 -7.8370 3.6946 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7360 -8.6673 4.9558 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6469 -9.4880 5.3492 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0347 -8.6883 2.4647 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9268 -8.2959 1.3898 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9142 -9.1498 0.2536 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8367 -8.8209 -0.6390 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9271 -7.4812 -1.1630 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3083 -7.2479 -2.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2199 -7.2788 -1.9641 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3561 -5.9191 -2.3847 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4317 -7.6646 -1.1095 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6025 -7.6267 -1.9446 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2553 -9.0576 -0.5012 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3266 -10.0267 -1.5675 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4338 -8.4417 2.0741 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9509 -9.5215 1.2736 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3130 -8.3163 3.3102 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6804 -8.1342 2.8912 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3745 -5.3190 7.2170 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0931 -5.7528 8.5510 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2303 -4.0541 7.2813 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4895 -4.3717 7.8983 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4572 -3.4894 5.8841 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2218 -2.2774 5.9985 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0584 -1.8958 1.3293 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1461 -0.4002 1.6281 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1757 0.4773 0.7844 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6535 0.4084 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2383 -0.1253 0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3352 0.6574 0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3560 2.1554 0.8799 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9852 2.8113 0.6119 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9758 4.4023 0.7443 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4237 4.8882 2.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9797 4.9896 -0.2934 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8591 6.4980 -0.5020 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4414 6.9250 -0.8827 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4122 8.3562 -0.9691 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4002 8.8506 -2.3130 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5714 8.4814 -3.0410 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6198 9.4330 -2.9033 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2515 10.7544 -3.5843 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0206 11.8068 -2.9952 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7366 11.0438 -3.4984 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5291 12.4685 -3.4592 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6656 12.8749 -4.1302 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3468 13.2622 -5.4682 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4647 14.4414 -5.6102 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8718 14.0841 -6.1154 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6988 13.5410 -5.0863 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5022 15.3565 -4.3777 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8929 16.6839 -4.7574 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8905 15.3917 -3.7611 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9127 16.3098 -2.6503 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3468 13.9998 -3.3153 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7804 13.9466 -3.4409 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1707 10.3810 -2.2375 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2297 10.6610 -2.0740 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6385 6.4416 0.1385 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6005 7.2635 1.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0264 6.7286 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4664 4.8926 0.3531 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5283 4.2346 1.2575 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5317 2.7159 1.0662 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1697 2.0184 1.3389 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0469 2.0171 2.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4397 -1.6482 0.8453 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6865 -2.2372 -0.5629 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3582 -5.2152 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3181 -3.6224 -2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4626 -4.3263 1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6884 -5.5180 0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0202 -4.6110 2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3512 -4.1408 0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4435 -2.4415 5.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5511 -4.3429 7.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0448 -6.7325 7.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6709 -6.1038 5.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4400 -6.2536 3.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3891 -7.3333 3.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9935 -8.0172 5.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5882 -9.3288 4.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0084 -8.8979 5.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2210 -9.7505 2.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7683 -10.1930 0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8839 -6.7626 -0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3404 -7.9556 -2.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2185 -7.4141 -1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3350 -6.2299 -2.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2037 -7.8933 -2.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2802 -5.8335 -2.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5847 -6.9158 -0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6999 -8.5320 -2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0946 -9.2662 0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4153 -10.1881 -1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5337 -7.5367 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5869 -9.3901 0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3159 -9.2465 3.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8347 -8.8500 2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9509 -6.1142 6.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9602 -5.7618 9.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7625 -3.3054 7.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0447 -3.5766 7.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0699 -4.1862 5.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2993 -1.9190 5.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3411 -2.0819 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8171 -2.4156 1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1806 -0.0745 1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9582 -0.2851 2.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5609 -0.5932 -1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0838 1.0642 -1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7132 0.6640 -0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3207 0.1944 0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0698 2.4788 0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7709 2.4596 1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8101 2.6545 -0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9153 5.8632 2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1592 4.2277 2.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5955 4.9943 2.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0107 4.7659 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8296 4.5035 -1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2004 7.0539 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5555 6.7947 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2063 6.4802 -1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4557 8.3955 -2.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8634 9.5716 -1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5212 9.0202 -3.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5324 10.7095 -4.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6945 12.6211 -3.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2521 10.6152 -4.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3721 12.0410 -4.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0058 14.9962 -6.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3705 14.9794 -6.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8085 13.3395 -6.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5787 13.4085 -5.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2271 15.0203 -3.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5368 17.2787 -4.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5981 15.8143 -4.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3062 15.9656 -1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1389 13.8467 -2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1311 14.7010 -2.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6596 10.8073 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4924 10.2261 -1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3984 7.3325 1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2703 6.8461 2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9278 8.2959 1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1204 7.7779 -0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1856 6.1153 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8482 6.5330 0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6483 4.4713 -0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3881 4.4872 2.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5308 4.5870 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3162 2.2829 1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8499 2.5455 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2039 3.0114 3.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9009 1.4055 3.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8343 1.6393 3.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3918 -1.8085 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4088 -1.6198 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7596 -2.2477 -1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
64 63 1 0 0 0 0
63 62 1 0 0 0 0
55 73 1 0 0 0 0
73 60 1 0 0 0 0
60 58 1 0 0 0 0
58 57 1 0 0 0 0
57 56 1 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
2 84 1 0 0 0 0
2 1 2 3 0 0 0
48 47 1 0 0 0 0
5 6 1 1 0 0 0
81 43 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
49 48 1 0 0 0 0
52 53 1 0 0 0 0
43 44 1 6 0 0 0
53 54 1 0 0 0 0
75 76 1 1 0 0 0
49 50 1 1 0 0 0
52 51 1 0 0 0 0
81 82 1 1 0 0 0
53 75 1 0 0 0 0
45 43 1 0 0 0 0
75 78 1 0 0 0 0
49 51 1 0 0 0 0
49 78 1 0 0 0 0
45 83 1 0 0 0 0
43 42 1 0 0 0 0
42 41 1 0 0 0 0
41 5 1 0 0 0 0
83 5 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
6 7 2 0 0 0 0
80 81 1 0 0 0 0
48 81 1 0 0 0 0
83 84 1 0 0 0 0
5 4 1 0 0 0 0
56 55 1 0 0 0 0
75 77 1 0 0 0 0
58 59 1 0 0 0 0
6 8 1 0 0 0 0
48132 1 6 0 0 0
60 61 1 0 0 0 0
78166 1 6 0 0 0
73 74 1 0 0 0 0
83174 1 1 0 0 0
67 68 1 0 0 0 0
69 70 1 0 0 0 0
71 72 1 0 0 0 0
29 27 1 0 0 0 0
27 25 1 0 0 0 0
25 23 1 0 0 0 0
23 22 1 0 0 0 0
22 21 1 0 0 0 0
14 33 1 0 0 0 0
33 31 1 0 0 0 0
31 19 1 0 0 0 0
19 16 1 0 0 0 0
16 15 1 0 0 0 0
15 14 1 0 0 0 0
19 20 1 0 0 0 0
31 32 1 0 0 0 0
33 34 1 0 0 0 0
21 29 1 0 0 0 0
17 18 1 0 0 0 0
21 20 1 0 0 0 0
23 24 1 0 0 0 0
25 26 1 0 0 0 0
27 28 1 0 0 0 0
65 66 1 0 0 0 0
62 71 1 0 0 0 0
71 69 1 0 0 0 0
69 67 1 0 0 0 0
67 64 1 0 0 0 0
9 39 1 0 0 0 0
39 37 1 0 0 0 0
37 35 1 0 0 0 0
35 11 1 0 0 0 0
11 10 1 0 0 0 0
10 9 1 0 0 0 0
35 36 1 0 0 0 0
37 38 1 0 0 0 0
39 40 1 0 0 0 0
12 13 1 0 0 0 0
64 65 1 0 0 0 0
62 61 1 0 0 0 0
29 30 1 0 0 0 0
55 54 1 0 0 0 0
14 13 1 0 0 0 0
16 17 1 0 0 0 0
11 12 1 0 0 0 0
9 8 1 0 0 0 0
62147 1 6 0 0 0
67152 1 1 0 0 0
68153 1 0 0 0 0
69154 1 6 0 0 0
70155 1 0 0 0 0
71156 1 1 0 0 0
72157 1 0 0 0 0
65149 1 0 0 0 0
65150 1 0 0 0 0
64148 1 6 0 0 0
66151 1 0 0 0 0
74159 1 0 0 0 0
30111 1 0 0 0 0
29110 1 1 0 0 0
23102 1 1 0 0 0
24103 1 0 0 0 0
24104 1 0 0 0 0
24105 1 0 0 0 0
21101 1 1 0 0 0
25106 1 6 0 0 0
26107 1 0 0 0 0
27108 1 1 0 0 0
28109 1 0 0 0 0
59145 1 0 0 0 0
55141 1 6 0 0 0
58144 1 6 0 0 0
60146 1 6 0 0 0
73158 1 1 0 0 0
57142 1 0 0 0 0
57143 1 0 0 0 0
52138 1 0 0 0 0
52139 1 0 0 0 0
53140 1 6 0 0 0
51136 1 0 0 0 0
51137 1 0 0 0 0
79167 1 0 0 0 0
79168 1 0 0 0 0
80169 1 0 0 0 0
80170 1 0 0 0 0
46129 1 0 0 0 0
47130 1 0 0 0 0
47131 1 0 0 0 0
44126 1 0 0 0 0
44127 1 0 0 0 0
44128 1 0 0 0 0
76160 1 0 0 0 0
76161 1 0 0 0 0
76162 1 0 0 0 0
50133 1 0 0 0 0
50134 1 0 0 0 0
50135 1 0 0 0 0
82171 1 0 0 0 0
82172 1 0 0 0 0
82173 1 0 0 0 0
42124 1 0 0 0 0
42125 1 0 0 0 0
41122 1 0 0 0 0
41123 1 0 0 0 0
4 89 1 0 0 0 0
4 90 1 0 0 0 0
3 87 1 0 0 0 0
3 88 1 0 0 0 0
84175 1 0 0 0 0
84176 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
77163 1 0 0 0 0
77164 1 0 0 0 0
77165 1 0 0 0 0
14 95 1 6 0 0 0
19100 1 1 0 0 0
31112 1 6 0 0 0
32113 1 0 0 0 0
33114 1 1 0 0 0
34115 1 0 0 0 0
17 97 1 0 0 0 0
17 98 1 0 0 0 0
16 96 1 6 0 0 0
18 99 1 0 0 0 0
9 91 1 1 0 0 0
35116 1 6 0 0 0
36117 1 0 0 0 0
37118 1 1 0 0 0
38119 1 0 0 0 0
39120 1 6 0 0 0
40121 1 0 0 0 0
12 93 1 0 0 0 0
12 94 1 0 0 0 0
11 92 1 1 0 0 0
M END
> <DATABASE_ID>
NP0037459
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[H])C([H])([H])O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])=C6[C@]7([H])C([H])([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]7(C(=O)O[C@]7([H])O[C@]([H])(C([H])([H])O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]9([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]9([H])O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])C([H])([H])[C@@]6(C([H])([H])[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])C3(C([H])([H])[H])C([H])([H])[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C58H92O26/c1-23-10-15-58(53(74)84-52-43(71)39(67)36(64)30(80-52)22-76-48-44(72)40(68)47(29(20-60)79-48)83-50-41(69)37(65)34(62)24(2)77-50)17-16-56(6)25(26(58)18-23)8-9-32-55(5)13-12-33(54(3,4)31(55)11-14-57(32,56)7)81-49-45(73)46(27(61)21-75-49)82-51-42(70)38(66)35(63)28(19-59)78-51/h8,24,26-52,59-73H,1,9-22H2,2-7H3/t24-,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-,55-,56+,57+,58-/m0/s1
> <INCHI_KEY>
XRXZEJLEQDOOAZ-REMFEHQDSA-N
> <FORMULA>
C58H92O26
> <MOLECULAR_WEIGHT>
1205.348
> <EXACT_MASS>
1204.587683082
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
176
> <JCHEM_AVERAGE_POLARIZABILITY>
126.04028394307966
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6a,6b,9,9,12a-pentamethyl-2-methylidene-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>
0.14
> <JCHEM_LOGP>
-1.7270252650000009
> <ALOGPS_LOGS>
-2.91
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.004258843068898
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.608701008391499
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786216334181905
> <JCHEM_POLAR_SURFACE_AREA>
412.8200000000001
> <JCHEM_REFRACTIVITY>
283.5051000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.49e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0037459 (yemuoside YM23)
RDKit 3D
176185 0 0 0 0 0 0 0 0999 V2000
2.9958 -4.1946 -1.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1901 -3.6617 -0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7374 -4.4485 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 -3.9706 1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3505 -2.4635 1.6142 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6622 -2.4306 3.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7352 -2.1176 3.6233 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4073 -2.8705 3.8465 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1023 -3.2510 5.1981 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6650 -4.4468 5.1718 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9231 -5.0366 6.4490 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7480 -6.3254 6.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0456 -7.3785 5.5490 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8400 -7.1151 4.1534 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5294 -6.7598 3.9356 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4415 -7.8370 3.6946 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7360 -8.6673 4.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6469 -9.4880 5.3492 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0347 -8.6883 2.4647 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9268 -8.2959 1.3898 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9142 -9.1498 0.2536 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8367 -8.8209 -0.6390 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9271 -7.4812 -1.1630 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3083 -7.2479 -2.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2199 -7.2788 -1.9641 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3561 -5.9191 -2.3847 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4317 -7.6646 -1.1095 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6025 -7.6267 -1.9446 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2553 -9.0576 -0.5012 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3266 -10.0267 -1.5675 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4338 -8.4417 2.0741 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9509 -9.5215 1.2736 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3130 -8.3163 3.3102 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6804 -8.1342 2.8912 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3745 -5.3190 7.2170 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0931 -5.7528 8.5510 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2303 -4.0541 7.2813 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4895 -4.3717 7.8983 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4572 -3.4894 5.8841 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2218 -2.2774 5.9985 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0584 -1.8958 1.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1461 -0.4002 1.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1757 0.4773 0.7844 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6535 0.4084 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2383 -0.1253 0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3352 0.6574 0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3560 2.1554 0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9852 2.8113 0.6119 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9758 4.4023 0.7443 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4237 4.8882 2.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9797 4.9896 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8591 6.4980 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4414 6.9250 -0.8827 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4122 8.3562 -0.9691 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4002 8.8506 -2.3130 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5714 8.4814 -3.0410 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6198 9.4330 -2.9033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2515 10.7544 -3.5843 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0206 11.8068 -2.9952 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7366 11.0438 -3.4984 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5291 12.4685 -3.4592 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6656 12.8749 -4.1302 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3468 13.2622 -5.4682 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4647 14.4414 -5.6102 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8718 14.0841 -6.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6988 13.5410 -5.0863 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5022 15.3565 -4.3777 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8929 16.6839 -4.7574 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8905 15.3917 -3.7611 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9127 16.3098 -2.6503 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3468 13.9998 -3.3153 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7804 13.9466 -3.4409 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1707 10.3810 -2.2375 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2297 10.6610 -2.0740 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6385 6.4416 0.1385 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6005 7.2635 1.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0264 6.7286 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4664 4.8926 0.3531 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5283 4.2346 1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5317 2.7159 1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0037459 (yemuoside YM23)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 2.996 -4.195 -1.397 0.00 0.00 C+0 HETATM 2 C UNK 0 2.190 -3.662 -0.465 0.00 0.00 C+0 HETATM 3 C UNK 0 1.737 -4.449 0.739 0.00 0.00 C+0 HETATM 4 C UNK 0 0.360 -3.971 1.197 0.00 0.00 C+0 HETATM 5 C UNK 0 0.351 -2.463 1.614 0.00 0.00 C+0 HETATM 6 C UNK 0 0.662 -2.431 3.126 0.00 0.00 C+0 HETATM 7 O UNK 0 1.735 -2.118 3.623 0.00 0.00 O+0 HETATM 8 O UNK 0 -0.407 -2.870 3.846 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.102 -3.251 5.198 0.00 0.00 C+0 HETATM 10 O UNK 0 0.665 -4.447 5.172 0.00 0.00 O+0 HETATM 11 C UNK 0 0.923 -5.037 6.449 0.00 0.00 C+0 HETATM 12 C UNK 0 1.748 -6.325 6.232 0.00 0.00 C+0 HETATM 13 O UNK 0 1.046 -7.378 5.549 0.00 0.00 O+0 HETATM 14 C UNK 0 0.840 -7.115 4.153 0.00 0.00 C+0 HETATM 15 O UNK 0 -0.529 -6.760 3.936 0.00 0.00 O+0 HETATM 16 C UNK 0 -1.442 -7.837 3.695 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.736 -8.667 4.956 0.00 0.00 C+0 HETATM 18 O UNK 0 -0.647 -9.488 5.349 0.00 0.00 O+0 HETATM 19 C UNK 0 -1.035 -8.688 2.465 0.00 0.00 C+0 HETATM 20 O UNK 0 -1.927 -8.296 1.390 0.00 0.00 O+0 HETATM 21 C UNK 0 -1.914 -9.150 0.254 0.00 0.00 C+0 HETATM 22 O UNK 0 -0.837 -8.821 -0.639 0.00 0.00 O+0 HETATM 23 C UNK 0 -0.927 -7.481 -1.163 0.00 0.00 C+0 HETATM 24 C UNK 0 0.308 -7.248 -2.026 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.220 -7.279 -1.964 0.00 0.00 C+0 HETATM 26 O UNK 0 -2.356 -5.919 -2.385 0.00 0.00 O+0 HETATM 27 C UNK 0 -3.432 -7.665 -1.109 0.00 0.00 C+0 HETATM 28 O UNK 0 -4.603 -7.627 -1.945 0.00 0.00 O+0 HETATM 29 C UNK 0 -3.255 -9.058 -0.501 0.00 0.00 C+0 HETATM 30 O UNK 0 -3.327 -10.027 -1.567 0.00 0.00 O+0 HETATM 31 C UNK 0 0.434 -8.442 2.074 0.00 0.00 C+0 HETATM 32 O UNK 0 0.951 -9.521 1.274 0.00 0.00 O+0 HETATM 33 C UNK 0 1.313 -8.316 3.310 0.00 0.00 C+0 HETATM 34 O UNK 0 2.680 -8.134 2.891 0.00 0.00 O+0 HETATM 35 C UNK 0 -0.375 -5.319 7.217 0.00 0.00 C+0 HETATM 36 O UNK 0 -0.093 -5.753 8.551 0.00 0.00 O+0 HETATM 37 C UNK 0 -1.230 -4.054 7.281 0.00 0.00 C+0 HETATM 38 O UNK 0 -2.490 -4.372 7.898 0.00 0.00 O+0 HETATM 39 C UNK 0 -1.457 -3.489 5.884 0.00 0.00 C+0 HETATM 40 O UNK 0 -2.222 -2.277 5.999 0.00 0.00 O+0 HETATM 41 C UNK 0 -1.058 -1.896 1.329 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.146 -0.400 1.628 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.176 0.477 0.784 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.654 0.408 -0.697 0.00 0.00 C+0 HETATM 45 C UNK 0 1.238 -0.125 0.828 0.00 0.00 C+0 HETATM 46 C UNK 0 2.335 0.657 0.874 0.00 0.00 C+0 HETATM 47 C UNK 0 2.356 2.155 0.880 0.00 0.00 C+0 HETATM 48 C UNK 0 0.985 2.811 0.612 0.00 0.00 C+0 HETATM 49 C UNK 0 0.976 4.402 0.744 0.00 0.00 C+0 HETATM 50 C UNK 0 1.424 4.888 2.146 0.00 0.00 C+0 HETATM 51 C UNK 0 1.980 4.990 -0.293 0.00 0.00 C+0 HETATM 52 C UNK 0 1.859 6.498 -0.502 0.00 0.00 C+0 HETATM 53 C UNK 0 0.441 6.925 -0.883 0.00 0.00 C+0 HETATM 54 O UNK 0 0.412 8.356 -0.969 0.00 0.00 O+0 HETATM 55 C UNK 0 0.400 8.851 -2.313 0.00 0.00 C+0 HETATM 56 O UNK 0 1.571 8.481 -3.041 0.00 0.00 O+0 HETATM 57 C UNK 0 2.620 9.433 -2.903 0.00 0.00 C+0 HETATM 58 C UNK 0 2.252 10.754 -3.584 0.00 0.00 C+0 HETATM 59 O UNK 0 3.021 11.807 -2.995 0.00 0.00 O+0 HETATM 60 C UNK 0 0.737 11.044 -3.498 0.00 0.00 C+0 HETATM 61 O UNK 0 0.529 12.469 -3.459 0.00 0.00 O+0 HETATM 62 C UNK 0 -0.666 12.875 -4.130 0.00 0.00 C+0 HETATM 63 O UNK 0 -0.347 13.262 -5.468 0.00 0.00 O+0 HETATM 64 C UNK 0 0.465 14.441 -5.610 0.00 0.00 C+0 HETATM 65 C UNK 0 1.872 14.084 -6.115 0.00 0.00 C+0 HETATM 66 O UNK 0 2.699 13.541 -5.086 0.00 0.00 O+0 HETATM 67 C UNK 0 0.502 15.357 -4.378 0.00 0.00 C+0 HETATM 68 O UNK 0 0.893 16.684 -4.757 0.00 0.00 O+0 HETATM 69 C UNK 0 -0.891 15.392 -3.761 0.00 0.00 C+0 HETATM 70 O UNK 0 -0.913 16.310 -2.650 0.00 0.00 O+0 HETATM 71 C UNK 0 -1.347 14.000 -3.315 0.00 0.00 C+0 HETATM 72 O UNK 0 -2.780 13.947 -3.441 0.00 0.00 O+0 HETATM 73 C UNK 0 0.171 10.381 -2.237 0.00 0.00 C+0 HETATM 74 O UNK 0 -1.230 10.661 -2.074 0.00 0.00 O+0 HETATM 75 C UNK 0 -0.639 6.442 0.139 0.00 0.00 C+0 HETATM 76 C UNK 0 -0.601 7.263 1.443 0.00 0.00 C+0 HETATM 77 C UNK 0 -2.026 6.729 -0.502 0.00 0.00 C+0 HETATM 78 C UNK 0 -0.466 4.893 0.353 0.00 0.00 C+0 HETATM 79 C UNK 0 -1.528 4.235 1.258 0.00 0.00 C+0 HETATM 80 C UNK 0 -1.532 2.716 1.066 0.00 0.00 C+0 HETATM 81 C UNK 0 -0.170 2.018 1.339 0.00 0.00 C+0 HETATM 82 C UNK 0 0.047 2.017 2.882 0.00 0.00 C+0 HETATM 83 C UNK 0 1.440 -1.648 0.845 0.00 0.00 C+0 HETATM 84 C UNK 0 1.687 -2.237 -0.563 0.00 0.00 C+0 HETATM 85 H UNK 0 3.358 -5.215 -1.317 0.00 0.00 H+0 HETATM 86 H UNK 0 3.318 -3.622 -2.262 0.00 0.00 H+0 HETATM 87 H UNK 0 2.463 -4.326 1.552 0.00 0.00 H+0 HETATM 88 H UNK 0 1.688 -5.518 0.504 0.00 0.00 H+0 HETATM 89 H UNK 0 0.020 -4.611 2.020 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.351 -4.141 0.377 0.00 0.00 H+0 HETATM 91 H UNK 0 0.444 -2.442 5.700 0.00 0.00 H+0 HETATM 92 H UNK 0 1.551 -4.343 7.024 0.00 0.00 H+0 HETATM 93 H UNK 0 2.045 -6.732 7.205 0.00 0.00 H+0 HETATM 94 H UNK 0 2.671 -6.104 5.682 0.00 0.00 H+0 HETATM 95 H UNK 0 1.440 -6.254 3.839 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.389 -7.333 3.463 0.00 0.00 H+0 HETATM 97 H UNK 0 -1.994 -8.017 5.798 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.588 -9.329 4.769 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.008 -8.898 5.808 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.221 -9.751 2.665 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.768 -10.193 0.558 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.884 -6.763 -0.335 0.00 0.00 H+0 HETATM 103 H UNK 0 0.340 -7.956 -2.862 0.00 0.00 H+0 HETATM 104 H UNK 0 1.218 -7.414 -1.440 0.00 0.00 H+0 HETATM 105 H UNK 0 0.335 -6.230 -2.426 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.204 -7.893 -2.873 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.280 -5.833 -2.696 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.585 -6.916 -0.324 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.700 -8.532 -2.307 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.095 -9.266 0.171 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.415 -10.188 -1.881 0.00 0.00 H+0 HETATM 112 H UNK 0 0.534 -7.537 1.464 0.00 0.00 H+0 HETATM 113 H UNK 0 0.587 -9.390 0.373 0.00 0.00 H+0 HETATM 114 H UNK 0 1.316 -9.246 3.886 0.00 0.00 H+0 HETATM 115 H UNK 0 2.835 -8.850 2.242 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.951 -6.114 6.733 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.960 -5.762 9.005 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.763 -3.305 7.933 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.045 -3.577 7.764 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.070 -4.186 5.298 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.299 -1.919 5.093 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.341 -2.082 0.287 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.817 -2.416 1.928 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.181 -0.075 1.464 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.958 -0.285 2.699 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.561 -0.593 -1.121 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.084 1.064 -1.359 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.713 0.664 -0.795 0.00 0.00 H+0 HETATM 129 H UNK 0 3.321 0.194 0.925 0.00 0.00 H+0 HETATM 130 H UNK 0 3.070 2.479 0.114 0.00 0.00 H+0 HETATM 131 H UNK 0 2.771 2.460 1.844 0.00 0.00 H+0 HETATM 132 H UNK 0 0.810 2.655 -0.461 0.00 0.00 H+0 HETATM 133 H UNK 0 1.915 5.863 2.116 0.00 0.00 H+0 HETATM 134 H UNK 0 2.159 4.228 2.608 0.00 0.00 H+0 HETATM 135 H UNK 0 0.596 4.994 2.848 0.00 0.00 H+0 HETATM 136 H UNK 0 3.011 4.766 0.007 0.00 0.00 H+0 HETATM 137 H UNK 0 1.830 4.503 -1.267 0.00 0.00 H+0 HETATM 138 H UNK 0 2.200 7.054 0.378 0.00 0.00 H+0 HETATM 139 H UNK 0 2.555 6.795 -1.295 0.00 0.00 H+0 HETATM 140 H UNK 0 0.206 6.480 -1.861 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.456 8.396 -2.827 0.00 0.00 H+0 HETATM 142 H UNK 0 2.863 9.572 -1.842 0.00 0.00 H+0 HETATM 143 H UNK 0 3.521 9.020 -3.370 0.00 0.00 H+0 HETATM 144 H UNK 0 2.532 10.710 -4.643 0.00 0.00 H+0 HETATM 145 H UNK 0 2.695 12.621 -3.445 0.00 0.00 H+0 HETATM 146 H UNK 0 0.252 10.615 -4.387 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.372 12.041 -4.211 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.006 14.996 -6.433 0.00 0.00 H+0 HETATM 149 H UNK 0 2.370 14.979 -6.501 0.00 0.00 H+0 HETATM 150 H UNK 0 1.809 13.339 -6.915 0.00 0.00 H+0 HETATM 151 H UNK 0 3.579 13.409 -5.485 0.00 0.00 H+0 HETATM 152 H UNK 0 1.227 15.020 -3.628 0.00 0.00 H+0 HETATM 153 H UNK 0 0.537 17.279 -4.068 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.598 15.814 -4.486 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.306 15.966 -1.968 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.139 13.847 -2.249 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.131 14.701 -2.932 0.00 0.00 H+0 HETATM 158 H UNK 0 0.660 10.807 -1.352 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.492 10.226 -1.241 0.00 0.00 H+0 HETATM 160 H UNK 0 0.398 7.332 1.874 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.270 6.846 2.201 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.928 8.296 1.269 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.120 7.778 -0.804 0.00 0.00 H+0 HETATM 164 H UNK 0 -2.186 6.115 -1.396 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.848 6.533 0.194 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.648 4.471 -0.650 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.388 4.487 2.312 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.531 4.587 0.997 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.316 2.283 1.698 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.850 2.546 0.034 0.00 0.00 H+0 HETATM 171 H UNK 0 0.204 3.011 3.292 0.00 0.00 H+0 HETATM 172 H UNK 0 0.901 1.406 3.187 0.00 0.00 H+0 HETATM 173 H UNK 0 -0.834 1.639 3.412 0.00 0.00 H+0 HETATM 174 H UNK 0 2.392 -1.809 1.376 0.00 0.00 H+0 HETATM 175 H UNK 0 2.409 -1.620 -1.111 0.00 0.00 H+0 HETATM 176 H UNK 0 0.760 -2.248 -1.145 0.00 0.00 H+0 CONECT 1 2 85 86 CONECT 2 3 84 1 CONECT 3 4 2 87 88 CONECT 4 3 5 89 90 CONECT 5 6 41 83 4 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 CONECT 9 39 10 8 91 CONECT 10 11 9 CONECT 11 35 10 12 92 CONECT 12 13 11 93 94 CONECT 13 12 14 CONECT 14 33 15 13 95 CONECT 15 16 14 CONECT 16 19 15 17 96 CONECT 17 18 16 97 98 CONECT 18 17 99 CONECT 19 31 16 20 100 CONECT 20 19 21 CONECT 21 22 29 20 101 CONECT 22 23 21 CONECT 23 25 22 24 102 CONECT 24 23 103 104 105 CONECT 25 27 23 26 106 CONECT 26 25 107 CONECT 27 29 25 28 108 CONECT 28 27 109 CONECT 29 27 21 30 110 CONECT 30 29 111 CONECT 31 33 19 32 112 CONECT 32 31 113 CONECT 33 14 31 34 114 CONECT 34 33 115 CONECT 35 37 11 36 116 CONECT 36 35 117 CONECT 37 39 35 38 118 CONECT 38 37 119 CONECT 39 9 37 40 120 CONECT 40 39 121 CONECT 41 42 5 122 123 CONECT 42 43 41 124 125 CONECT 43 81 44 45 42 CONECT 44 43 126 127 128 CONECT 45 46 43 83 CONECT 46 45 47 129 CONECT 47 48 46 130 131 CONECT 48 47 49 81 132 CONECT 49 48 50 51 78 CONECT 50 49 133 134 135 CONECT 51 52 49 136 137 CONECT 52 53 51 138 139 CONECT 53 52 54 75 140 CONECT 54 53 55 CONECT 55 73 56 54 141 CONECT 56 57 55 CONECT 57 58 56 142 143 CONECT 58 60 57 59 144 CONECT 59 58 145 CONECT 60 73 58 61 146 CONECT 61 60 62 CONECT 62 63 71 61 147 CONECT 63 64 62 CONECT 64 63 67 65 148 CONECT 65 66 64 149 150 CONECT 66 65 151 CONECT 67 68 69 64 152 CONECT 68 67 153 CONECT 69 70 71 67 154 CONECT 70 69 155 CONECT 71 72 62 69 156 CONECT 72 71 157 CONECT 73 55 60 74 158 CONECT 74 73 159 CONECT 75 76 53 78 77 CONECT 76 75 160 161 162 CONECT 77 75 163 164 165 CONECT 78 75 49 79 166 CONECT 79 78 80 167 168 CONECT 80 79 81 169 170 CONECT 81 43 82 80 48 CONECT 82 81 171 172 173 CONECT 83 45 5 84 174 CONECT 84 2 83 175 176 CONECT 85 1 CONECT 86 1 CONECT 87 3 CONECT 88 3 CONECT 89 4 CONECT 90 4 CONECT 91 9 CONECT 92 11 CONECT 93 12 CONECT 94 12 CONECT 95 14 CONECT 96 16 CONECT 97 17 CONECT 98 17 CONECT 99 18 CONECT 100 19 CONECT 101 21 CONECT 102 23 CONECT 103 24 CONECT 104 24 CONECT 105 24 CONECT 106 25 CONECT 107 26 CONECT 108 27 CONECT 109 28 CONECT 110 29 CONECT 111 30 CONECT 112 31 CONECT 113 32 CONECT 114 33 CONECT 115 34 CONECT 116 35 CONECT 117 36 CONECT 118 37 CONECT 119 38 CONECT 120 39 CONECT 121 40 CONECT 122 41 CONECT 123 41 CONECT 124 42 CONECT 125 42 CONECT 126 44 CONECT 127 44 CONECT 128 44 CONECT 129 46 CONECT 130 47 CONECT 131 47 CONECT 132 48 CONECT 133 50 CONECT 134 50 CONECT 135 50 CONECT 136 51 CONECT 137 51 CONECT 138 52 CONECT 139 52 CONECT 140 53 CONECT 141 55 CONECT 142 57 CONECT 143 57 CONECT 144 58 CONECT 145 59 CONECT 146 60 CONECT 147 62 CONECT 148 64 CONECT 149 65 CONECT 150 65 CONECT 151 66 CONECT 152 67 CONECT 153 68 CONECT 154 69 CONECT 155 70 CONECT 156 71 CONECT 157 72 CONECT 158 73 CONECT 159 74 CONECT 160 76 CONECT 161 76 CONECT 162 76 CONECT 163 77 CONECT 164 77 CONECT 165 77 CONECT 166 78 CONECT 167 79 CONECT 168 79 CONECT 169 80 CONECT 170 80 CONECT 171 82 CONECT 172 82 CONECT 173 82 CONECT 174 83 CONECT 175 84 CONECT 176 84 MASTER 0 0 0 0 0 0 0 0 176 0 370 0 END SMILES for NP0037459 (yemuoside YM23)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[H])C([H])([H])O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])=C6[C@]7([H])C([H])([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]7(C(=O)O[C@]7([H])O[C@]([H])(C([H])([H])O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]9([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]9([H])O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])C([H])([H])[C@@]6(C([H])([H])[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])C3(C([H])([H])[H])C([H])([H])[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0037459 (yemuoside YM23)InChI=1S/C58H92O26/c1-23-10-15-58(53(74)84-52-43(71)39(67)36(64)30(80-52)22-76-48-44(72)40(68)47(29(20-60)79-48)83-50-41(69)37(65)34(62)24(2)77-50)17-16-56(6)25(26(58)18-23)8-9-32-55(5)13-12-33(54(3,4)31(55)11-14-57(32,56)7)81-49-45(73)46(27(61)21-75-49)82-51-42(70)38(66)35(63)28(19-59)78-51/h8,24,26-52,59-73H,1,9-22H2,2-7H3/t24-,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-,55-,56+,57+,58-/m0/s1 3D Structure for NP0037459 (yemuoside YM23) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C58H92O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1205.3480 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1204.58768 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6a,6b,9,9,12a-pentamethyl-2-methylidene-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)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6a,6b,9,9,12a-pentamethyl-2-methylidene-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])(O[C@@]2([H])[C@@]([H])(O[H])C([H])([H])O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])=C6[C@]7([H])C([H])([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]7(C(=O)O[C@]7([H])O[C@]([H])(C([H])([H])O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]9([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]9([H])O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])C([H])([H])[C@@]6(C([H])([H])[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])C3(C([H])([H])[H])C([H])([H])[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H92O26/c1-23-10-15-58(53(74)84-52-43(71)39(67)36(64)30(80-52)22-76-48-44(72)40(68)47(29(20-60)79-48)83-50-41(69)37(65)34(62)24(2)77-50)17-16-56(6)25(26(58)18-23)8-9-32-55(5)13-12-33(54(3,4)31(55)11-14-57(32,56)7)81-49-45(73)46(27(61)21-75-49)82-51-42(70)38(66)35(63)28(19-59)78-51/h8,24,26-52,59-73H,1,9-22H2,2-7H3/t24-,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-,55-,56+,57+,58-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XRXZEJLEQDOOAZ-REMFEHQDSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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