Showing NP-Card for theasaponin F1 (NP0031860)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 22:49:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:00:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0031860 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | theasaponin F1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 878049-13-9 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. theasaponin F1 is found in Camellia sinensis. theasaponin F1 was first documented in 2006 (Morikawa, T., et al.). Based on a literature review very few articles have been published on 878049-13-9. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0031860 (theasaponin F1)
Mrv1652306202100493D
175183 0 0 0 0 999 V2000
-3.4457 -2.8478 14.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4362 -1.8262 14.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0710 -0.3969 10.1696 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2417 0.8516 9.7992 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8308 2.0181 10.4090 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0360 1.1046 8.2746 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1027 2.1659 8.1449 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3169 1.7138 8.7438 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3889 -0.2110 7.5629 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4354 -1.4535 7.9704 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5302 -1.6836 9.4955 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.0383 0.2416 1.5387 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3259 1.0816 1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6933 0.0435 -6.7915 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5540 0.9639 -6.1188 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0630 2.0425 -7.0759 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.6762 2.0516 -7.8637 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0031860 (theasaponin F1)
RDKit 3D
175183 0 0 0 0 0 0 0 0999 V2000
-3.4457 -2.8478 14.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4362 -1.8262 14.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8058 -0.9201 13.7443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7855 0.0297 14.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1314 -0.7750 12.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2528 -0.8623 11.8274 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9858 -0.5239 11.6175 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0710 -0.3969 10.1696 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2417 0.8516 9.7992 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8308 2.0181 10.4090 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0360 1.1046 8.2746 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1027 2.1659 8.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3169 1.7138 8.7438 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3889 -0.2110 7.5629 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4354 -1.4535 7.9704 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5302 -1.6836 9.4955 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8426 -2.1053 10.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5027 -2.8569 9.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4704 -0.0792 6.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4887 -0.6899 5.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7487 -0.6703 3.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6588 0.0303 3.0737 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0383 0.2416 1.5387 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3259 1.0816 1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2784 -1.1521 0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3661 -1.1237 -0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
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75159 1 0
75160 1 0
M END
3D SDF for NP0031860 (theasaponin F1)
Mrv1652306202100493D
175183 0 0 0 0 999 V2000
-3.4457 -2.8478 14.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4362 -1.8262 14.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8058 -0.9201 13.7443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7855 0.0297 14.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1314 -0.7750 12.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2528 -0.8623 11.8274 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9858 -0.5239 11.6175 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0710 -0.3969 10.1696 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2417 0.8516 9.7992 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8308 2.0181 10.4090 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0360 1.1046 8.2746 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1027 2.1659 8.1449 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3169 1.7138 8.7438 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3889 -0.2110 7.5629 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4354 -1.4535 7.9704 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5302 -1.6836 9.4955 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8426 -2.1053 10.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5027 -2.8569 9.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4704 -0.0792 6.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4887 -0.6899 5.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7487 -0.6703 3.9161 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6588 0.0303 3.0737 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0383 0.2416 1.5387 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3259 1.0816 1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2784 -1.1521 0.8918 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.5540 0.9639 -6.1188 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0630 2.0425 -7.0759 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1477 3.2909 -6.3769 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1405 2.1915 -8.2901 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3712 3.4791 -8.8913 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6762 2.0516 -7.8637 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8748 2.2781 -9.0444 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4664 2.3335 -8.7799 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1027 1.0188 -8.8674 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2945 0.5926 -10.2206 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3687 1.4406 -10.9131 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6426 0.7825 -10.9067 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2027 0.9088 -0.7350 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7440 1.9893 -1.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6286 1.2650 -1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9039 2.1840 -1.9718 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9139 0.7545 -0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2174 0.8653 0.8400 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6157 2.1983 1.5084 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0233 1.9692 2.9663 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0530 1.2679 3.8446 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1656 2.3252 4.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3103 1.6925 7.6068 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4524 0.8723 7.8248 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2081 -3.8070 14.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1893 -1.8608 15.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2145 -0.2142 13.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0240 1.0597 14.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7479 -0.0043 15.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1150 -0.2266 9.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7321 0.7503 10.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0197 1.7703 11.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3361 2.3952 7.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8174 3.1040 8.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9660 2.4316 8.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4099 -0.4286 7.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0027 -2.3439 7.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4509 -1.3900 7.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5974 -1.3205 9.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2243 -2.9912 9.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7742 -2.3599 11.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5573 -3.1188 10.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5158 -2.6114 9.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1829 -3.7553 9.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2201 -1.2538 5.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8516 -1.7093 3.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7263 -0.2020 3.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1589 -0.7000 3.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8742 0.8153 0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1320 2.1524 1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0470 0.9410 2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2021 -1.5964 1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4657 -1.8363 1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2809 -0.6226 -0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4853 -2.1539 -0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6945 -1.2004 -1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5234 -0.4672 -3.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3206 -3.2725 -5.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4967 -3.5780 -2.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2585 -1.1136 -4.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1391 -1.5722 -6.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3348 -0.7028 -6.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0236 -0.0224 -7.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0365 1.3905 -5.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4032 0.3959 -5.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0768 1.8074 -7.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1801 3.9687 -7.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3783 1.4360 -9.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6229 3.6141 -9.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4342 2.8547 -7.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2934 2.6953 -7.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5831 -0.4631 -10.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6616 0.6665 -10.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1110 1.5566 -11.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8449 0.5481 -9.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2190 2.7457 -9.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9261 3.2961 -11.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4773 3.4869 -10.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9303 5.1097 -9.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1239 1.2094 -4.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3327 1.7133 -4.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4047 0.1247 -4.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0088 -1.6940 -3.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1517 -2.6336 -4.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2998 -3.2462 -4.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2624 -1.1859 -7.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2488 -1.8588 -7.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8384 0.9185 -7.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1593 -0.0128 -7.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8006 2.2963 -6.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2128 3.0114 -5.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7970 1.7386 -1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5656 2.9666 -0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5969 2.1292 -2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0745 0.8294 -2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5530 -0.0423 -0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1844 1.6922 -0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0352 0.1704 1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1806 2.9445 1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4764 2.6411 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9413 1.3783 2.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3066 2.9321 3.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6808 2.6446 3.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9321 1.9633 4.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7600 3.2510 4.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4756 -1.1674 4.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2755 -0.5597 5.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5758 0.2146 4.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1199 2.2252 5.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5145 2.8101 5.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5415 2.6614 8.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2424 1.4177 7.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
84 11 1 0 0 0 0
14 11 1 0 0 0 0
48 55 1 0 0 0 0
55 53 1 0 0 0 0
53 51 1 0 0 0 0
51 50 1 0 0 0 0
50 49 1 0 0 0 0
49 48 1 0 0 0 0
14 15 1 0 0 0 0
11 9 1 0 0 0 0
9 8 1 0 0 0 0
8 16 1 0 0 0 0
16 15 1 0 0 0 0
51 52 1 0 0 0 0
23 24 1 1 0 0 0
53 54 1 0 0 0 0
27 28 1 0 0 0 0
55 56 1 0 0 0 0
70 71 1 0 0 0 0
79 80 1 1 0 0 0
26 27 1 0 0 0 0
16 17 1 1 0 0 0
44 42 1 0 0 0 0
11 12 1 1 0 0 0
42 41 1 0 0 0 0
70 72 1 6 0 0 0
41 40 1 0 0 0 0
16 18 1 0 0 0 0
40 39 1 0 0 0 0
9 10 1 0 0 0 0
26 25 1 0 0 0 0
84 85 1 0 0 0 0
27 70 1 0 0 0 0
81 82 1 6 0 0 0
70 76 1 0 0 0 0
12 13 1 0 0 0 0
23 25 1 0 0 0 0
72 74 1 0 0 0 0
23 76 1 0 0 0 0
42 43 1 0 0 0 0
44 45 1 0 0 0 0
46 47 1 0 0 0 0
5 6 2 0 0 0 0
23 22 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
22 79 1 0 0 0 0
29 57 1 0 0 0 0
57 37 1 0 0 0 0
37 35 1 0 0 0 0
35 31 1 0 0 0 0
31 30 1 0 0 0 0
30 29 1 0 0 0 0
35 36 1 0 0 0 0
37 38 1 0 0 0 0
57 58 1 0 0 0 0
3 2 2 0 0 0 0
32 33 2 0 0 0 0
3 4 1 0 0 0 0
32 34 1 0 0 0 0
5 3 1 0 0 0 0
2 1 1 0 0 0 0
22 21 1 0 0 0 0
79 81 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
19 81 1 0 0 0 0
2 89 1 0 0 0 0
59 68 1 0 0 0 0
68 66 1 0 0 0 0
66 64 1 0 0 0 0
64 61 1 0 0 0 0
61 60 1 0 0 0 0
60 59 1 0 0 0 0
64 65 1 0 0 0 0
66 67 1 0 0 0 0
68 69 1 0 0 0 0
39 38 1 0 0 0 0
39 46 1 0 0 0 0
61 62 1 0 0 0 0
46 44 1 0 0 0 0
62 63 1 0 0 0 0
19 14 1 0 0 0 0
8 7 1 0 0 0 0
7 5 1 0 0 0 0
81 83 1 0 0 0 0
72 73 2 0 0 0 0
83 84 1 0 0 0 0
74 75 1 0 0 0 0
48 47 1 0 0 0 0
31 32 1 0 0 0 0
29 28 1 0 0 0 0
59 58 1 0 0 0 0
4 90 1 0 0 0 0
4 91 1 0 0 0 0
4 92 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
43130 1 0 0 0 0
39126 1 6 0 0 0
42129 1 6 0 0 0
44131 1 6 0 0 0
45132 1 0 0 0 0
46133 1 1 0 0 0
41127 1 0 0 0 0
41128 1 0 0 0 0
56142 1 0 0 0 0
48134 1 1 0 0 0
51137 1 6 0 0 0
52138 1 0 0 0 0
53139 1 1 0 0 0
54140 1 0 0 0 0
55141 1 6 0 0 0
50135 1 0 0 0 0
50136 1 0 0 0 0
26117 1 0 0 0 0
26118 1 0 0 0 0
27119 1 6 0 0 0
25115 1 0 0 0 0
25116 1 0 0 0 0
76161 1 6 0 0 0
77162 1 0 0 0 0
77163 1 0 0 0 0
78164 1 0 0 0 0
78165 1 0 0 0 0
22111 1 6 0 0 0
20108 1 0 0 0 0
21109 1 0 0 0 0
21110 1 0 0 0 0
83172 1 0 0 0 0
83173 1 0 0 0 0
84174 1 1 0 0 0
14 99 1 1 0 0 0
9 94 1 1 0 0 0
8 93 1 1 0 0 0
15100 1 0 0 0 0
15101 1 0 0 0 0
24112 1 0 0 0 0
24113 1 0 0 0 0
24114 1 0 0 0 0
71155 1 0 0 0 0
71156 1 0 0 0 0
71157 1 0 0 0 0
80166 1 0 0 0 0
80167 1 0 0 0 0
80168 1 0 0 0 0
17102 1 0 0 0 0
17103 1 0 0 0 0
17104 1 0 0 0 0
12 96 1 0 0 0 0
12 97 1 0 0 0 0
18105 1 0 0 0 0
18106 1 0 0 0 0
18107 1 0 0 0 0
10 95 1 0 0 0 0
85175 1 0 0 0 0
82169 1 0 0 0 0
82170 1 0 0 0 0
82171 1 0 0 0 0
13 98 1 0 0 0 0
29120 1 1 0 0 0
35123 1 1 0 0 0
36124 1 0 0 0 0
37125 1 6 0 0 0
57143 1 1 0 0 0
31121 1 6 0 0 0
34122 1 0 0 0 0
65150 1 0 0 0 0
59144 1 1 0 0 0
64149 1 6 0 0 0
66151 1 6 0 0 0
67152 1 0 0 0 0
68153 1 6 0 0 0
69154 1 0 0 0 0
61145 1 6 0 0 0
62146 1 0 0 0 0
62147 1 0 0 0 0
63148 1 0 0 0 0
75158 1 0 0 0 0
75159 1 0 0 0 0
75160 1 0 0 0 0
M END
> <DATABASE_ID>
NP0031860
> <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])(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(O[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])[C@@]2(C(=O)OC([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/C58H90O27/c1-10-23(2)47(74)85-45-44(71)58(22-60)25(17-53(45,3)4)24-11-12-29-54(5)15-14-32(57(8,52(75)76-9)30(54)13-16-55(29,6)56(24,7)18-31(58)63)80-51-43(84-49-38(69)36(67)35(66)28(19-59)79-49)40(39(70)41(82-51)46(72)73)81-50-42(34(65)27(62)21-78-50)83-48-37(68)33(64)26(61)20-77-48/h10-11,25-45,48-51,59-71H,12-22H2,1-9H3,(H,72,73)/b23-10-/t25-,26+,27-,28+,29+,30+,31+,32-,33-,34-,35-,36-,37+,38+,39-,40-,41-,42+,43+,44-,45-,48-,49-,50-,51+,54+,55+,56+,57-,58-/m0/s1
> <INCHI_KEY>
SFVKZECGNFQXOY-PXSNNGDRSA-N
> <FORMULA>
C58H90O27
> <MOLECULAR_WEIGHT>
1219.331
> <EXACT_MASS>
1218.566947638
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
175
> <JCHEM_AVERAGE_POLARIZABILITY>
126.02278234699287
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-dihydroxy-8a-(hydroxymethyl)-4-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-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>
0.64
> <JCHEM_LOGP>
-1.2101228743333312
> <ALOGPS_LOGS>
-2.81
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.911942612136297
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1675633195303727
> <JCHEM_PKA_STRONGEST_BASIC>
-3.672687979278791
> <JCHEM_POLAR_SURFACE_AREA>
426.73000000000013
> <JCHEM_REFRACTIVITY>
285.8322
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.90e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-dihydroxy-8a-(hydroxymethyl)-4-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-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 NP0031860 (theasaponin F1)
RDKit 3D
175183 0 0 0 0 0 0 0 0999 V2000
-3.4457 -2.8478 14.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4362 -1.8262 14.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8058 -0.9201 13.7443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7855 0.0297 14.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1314 -0.7750 12.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2528 -0.8623 11.8274 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9858 -0.5239 11.6175 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0710 -0.3969 10.1696 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2417 0.8516 9.7992 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8308 2.0181 10.4090 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0360 1.1046 8.2746 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1027 2.1659 8.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3169 1.7138 8.7438 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3889 -0.2110 7.5629 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4354 -1.4535 7.9704 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5302 -1.6836 9.4955 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8426 -2.1053 10.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5027 -2.8569 9.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4704 -0.0792 6.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4887 -0.6899 5.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7487 -0.6703 3.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6588 0.0303 3.0737 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0383 0.2416 1.5387 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3259 1.0816 1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2784 -1.1521 0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3661 -1.1237 -0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1420 -0.5017 -1.3169 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4892 -0.4299 -2.7117 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5691 -0.6913 -3.6364 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6084 -2.0737 -3.9843 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6146 -2.5591 -4.5719 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3027 -3.3981 -3.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4989 -3.6131 -3.3817 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3892 -3.9296 -2.6264 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5607 -1.4990 -5.1545 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3546 -2.1438 -6.1673 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7657 -0.3470 -5.7937 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5856 0.8023 -6.1062 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4641 0.6527 -7.2205 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6933 0.0435 -6.7915 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5540 0.9639 -6.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0630 2.0425 -7.0759 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1477 3.2909 -6.3769 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1405 2.1915 -8.2901 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3712 3.4791 -8.8913 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6762 2.0516 -7.8637 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8748 2.2781 -9.0444 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4664 2.3335 -8.7799 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1027 1.0188 -8.8674 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2945 0.5926 -10.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3687 1.4406 -10.9131 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6426 0.7825 -10.9067 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5332 2.8032 -10.2326 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1311 3.7431 -11.1402 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1770 3.3279 -9.7789 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3435 4.6222 -9.1774 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3704 0.1891 -4.8897 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5241 0.2870 -5.7518 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6580 0.9313 -5.1742 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4225 -0.0087 -4.4226 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5660 -0.5698 -5.0875 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9274 -1.8728 -4.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1738 -2.3797 -4.8300 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3486 -0.7903 -6.5937 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3248 -1.7784 -6.8169 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9596 0.5268 -7.2963 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9601 0.2491 -8.3006 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4540 1.5996 -6.3147 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5636 2.3540 -5.8095 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2027 0.9088 -0.7350 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7440 1.9893 -1.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6286 1.2650 -1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9039 2.1840 -1.9718 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5573 0.4197 -0.6769 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9139 0.7545 -0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2174 0.8653 0.8400 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0031860 (theasaponin F1)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 -3.446 -2.848 14.095 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.436 -1.826 14.517 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.806 -0.920 13.744 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.786 0.030 14.299 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.131 -0.775 12.298 0.00 0.00 C+0 HETATM 6 O UNK 0 -3.253 -0.862 11.827 0.00 0.00 O+0 HETATM 7 O UNK 0 -0.986 -0.524 11.617 0.00 0.00 O+0 HETATM 8 C UNK 0 -1.071 -0.397 10.170 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.242 0.852 9.799 0.00 0.00 C+0 HETATM 10 O UNK 0 -0.831 2.018 10.409 0.00 0.00 O+0 HETATM 11 C UNK 0 -0.036 1.105 8.275 0.00 0.00 C+0 HETATM 12 C UNK 0 1.103 2.166 8.145 0.00 0.00 C+0 HETATM 13 O UNK 0 2.317 1.714 8.744 0.00 0.00 O+0 HETATM 14 C UNK 0 0.389 -0.211 7.563 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.435 -1.454 7.970 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.530 -1.684 9.495 0.00 0.00 C+0 HETATM 17 C UNK 0 0.843 -2.105 10.064 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.503 -2.857 9.746 0.00 0.00 C+0 HETATM 19 C UNK 0 0.470 -0.079 6.034 0.00 0.00 C+0 HETATM 20 C UNK 0 1.489 -0.690 5.394 0.00 0.00 C+0 HETATM 21 C UNK 0 1.749 -0.670 3.916 0.00 0.00 C+0 HETATM 22 C UNK 0 0.659 0.030 3.074 0.00 0.00 C+0 HETATM 23 C UNK 0 1.038 0.242 1.539 0.00 0.00 C+0 HETATM 24 C UNK 0 2.326 1.082 1.348 0.00 0.00 C+0 HETATM 25 C UNK 0 1.278 -1.152 0.892 0.00 0.00 C+0 HETATM 26 C UNK 0 1.366 -1.124 -0.631 0.00 0.00 C+0 HETATM 27 C UNK 0 0.142 -0.502 -1.317 0.00 0.00 C+0 HETATM 28 O UNK 0 0.489 -0.430 -2.712 0.00 0.00 O+0 HETATM 29 C UNK 0 -0.569 -0.691 -3.636 0.00 0.00 C+0 HETATM 30 O UNK 0 -0.608 -2.074 -3.984 0.00 0.00 O+0 HETATM 31 C UNK 0 0.615 -2.559 -4.572 0.00 0.00 C+0 HETATM 32 C UNK 0 1.303 -3.398 -3.491 0.00 0.00 C+0 HETATM 33 O UNK 0 2.499 -3.613 -3.382 0.00 0.00 O+0 HETATM 34 O UNK 0 0.389 -3.930 -2.626 0.00 0.00 O+0 HETATM 35 C UNK 0 1.561 -1.499 -5.154 0.00 0.00 C+0 HETATM 36 O UNK 0 2.355 -2.144 -6.167 0.00 0.00 O+0 HETATM 37 C UNK 0 0.766 -0.347 -5.794 0.00 0.00 C+0 HETATM 38 O UNK 0 1.586 0.802 -6.106 0.00 0.00 O+0 HETATM 39 C UNK 0 2.464 0.653 -7.221 0.00 0.00 C+0 HETATM 40 O UNK 0 3.693 0.044 -6.792 0.00 0.00 O+0 HETATM 41 C UNK 0 4.554 0.964 -6.119 0.00 0.00 C+0 HETATM 42 C UNK 0 5.063 2.042 -7.076 0.00 0.00 C+0 HETATM 43 O UNK 0 5.148 3.291 -6.377 0.00 0.00 O+0 HETATM 44 C UNK 0 4.141 2.192 -8.290 0.00 0.00 C+0 HETATM 45 O UNK 0 4.371 3.479 -8.891 0.00 0.00 O+0 HETATM 46 C UNK 0 2.676 2.052 -7.864 0.00 0.00 C+0 HETATM 47 O UNK 0 1.875 2.278 -9.044 0.00 0.00 O+0 HETATM 48 C UNK 0 0.466 2.333 -8.780 0.00 0.00 C+0 HETATM 49 O UNK 0 -0.103 1.019 -8.867 0.00 0.00 O+0 HETATM 50 C UNK 0 -0.295 0.593 -10.221 0.00 0.00 C+0 HETATM 51 C UNK 0 -1.369 1.441 -10.913 0.00 0.00 C+0 HETATM 52 O UNK 0 -2.643 0.783 -10.907 0.00 0.00 O+0 HETATM 53 C UNK 0 -1.533 2.803 -10.233 0.00 0.00 C+0 HETATM 54 O UNK 0 -2.131 3.743 -11.140 0.00 0.00 O+0 HETATM 55 C UNK 0 -0.177 3.328 -9.779 0.00 0.00 C+0 HETATM 56 O UNK 0 -0.344 4.622 -9.177 0.00 0.00 O+0 HETATM 57 C UNK 0 -0.370 0.189 -4.890 0.00 0.00 C+0 HETATM 58 O UNK 0 -1.524 0.287 -5.752 0.00 0.00 O+0 HETATM 59 C UNK 0 -2.658 0.931 -5.174 0.00 0.00 C+0 HETATM 60 O UNK 0 -3.422 -0.009 -4.423 0.00 0.00 O+0 HETATM 61 C UNK 0 -4.566 -0.570 -5.088 0.00 0.00 C+0 HETATM 62 C UNK 0 -4.927 -1.873 -4.365 0.00 0.00 C+0 HETATM 63 O UNK 0 -6.174 -2.380 -4.830 0.00 0.00 O+0 HETATM 64 C UNK 0 -4.349 -0.790 -6.594 0.00 0.00 C+0 HETATM 65 O UNK 0 -3.325 -1.778 -6.817 0.00 0.00 O+0 HETATM 66 C UNK 0 -3.960 0.527 -7.296 0.00 0.00 C+0 HETATM 67 O UNK 0 -2.960 0.249 -8.301 0.00 0.00 O+0 HETATM 68 C UNK 0 -3.454 1.600 -6.315 0.00 0.00 C+0 HETATM 69 O UNK 0 -4.564 2.354 -5.809 0.00 0.00 O+0 HETATM 70 C UNK 0 -0.203 0.909 -0.735 0.00 0.00 C+0 HETATM 71 C UNK 0 0.744 1.989 -1.302 0.00 0.00 C+0 HETATM 72 C UNK 0 -1.629 1.265 -1.209 0.00 0.00 C+0 HETATM 73 O UNK 0 -1.904 2.184 -1.972 0.00 0.00 O+0 HETATM 74 O UNK 0 -2.557 0.420 -0.677 0.00 0.00 O+0 HETATM 75 C UNK 0 -3.914 0.755 -0.977 0.00 0.00 C+0 HETATM 76 C UNK 0 -0.217 0.865 0.840 0.00 0.00 C+0 HETATM 77 C UNK 0 -0.616 2.198 1.508 0.00 0.00 C+0 HETATM 78 C UNK 0 -1.023 1.969 2.966 0.00 0.00 C+0 HETATM 79 C UNK 0 0.053 1.268 3.845 0.00 0.00 C+0 HETATM 80 C UNK 0 1.166 2.325 4.127 0.00 0.00 C+0 HETATM 81 C UNK 0 -0.590 0.730 5.260 0.00 0.00 C+0 HETATM 82 C UNK 0 -1.782 -0.244 4.997 0.00 0.00 C+0 HETATM 83 C UNK 0 -1.147 1.929 6.096 0.00 0.00 C+0 HETATM 84 C UNK 0 -1.310 1.692 7.607 0.00 0.00 C+0 HETATM 85 O UNK 0 -2.452 0.872 7.825 0.00 0.00 O+0 HETATM 86 H UNK 0 -3.208 -3.807 14.567 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.464 -3.022 13.017 0.00 0.00 H+0 HETATM 88 H UNK 0 -4.444 -2.546 14.424 0.00 0.00 H+0 HETATM 89 H UNK 0 -2.189 -1.861 15.577 0.00 0.00 H+0 HETATM 90 H UNK 0 0.215 -0.214 13.926 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.024 1.060 14.013 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.748 -0.004 15.394 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.115 -0.227 9.891 0.00 0.00 H+0 HETATM 94 H UNK 0 0.732 0.750 10.292 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.020 1.770 11.332 0.00 0.00 H+0 HETATM 96 H UNK 0 1.336 2.395 7.103 0.00 0.00 H+0 HETATM 97 H UNK 0 0.817 3.104 8.634 0.00 0.00 H+0 HETATM 98 H UNK 0 2.966 2.432 8.642 0.00 0.00 H+0 HETATM 99 H UNK 0 1.410 -0.429 7.907 0.00 0.00 H+0 HETATM 100 H UNK 0 0.003 -2.344 7.498 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.451 -1.390 7.575 0.00 0.00 H+0 HETATM 102 H UNK 0 1.597 -1.321 9.966 0.00 0.00 H+0 HETATM 103 H UNK 0 1.224 -2.991 9.543 0.00 0.00 H+0 HETATM 104 H UNK 0 0.774 -2.360 11.128 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.557 -3.119 10.808 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.516 -2.611 9.409 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.183 -3.755 9.206 0.00 0.00 H+0 HETATM 108 H UNK 0 2.220 -1.254 5.972 0.00 0.00 H+0 HETATM 109 H UNK 0 1.852 -1.709 3.582 0.00 0.00 H+0 HETATM 110 H UNK 0 2.726 -0.202 3.780 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.159 -0.700 3.020 0.00 0.00 H+0 HETATM 112 H UNK 0 2.874 0.815 0.442 0.00 0.00 H+0 HETATM 113 H UNK 0 2.132 2.152 1.271 0.00 0.00 H+0 HETATM 114 H UNK 0 3.047 0.941 2.155 0.00 0.00 H+0 HETATM 115 H UNK 0 2.202 -1.596 1.282 0.00 0.00 H+0 HETATM 116 H UNK 0 0.466 -1.836 1.170 0.00 0.00 H+0 HETATM 117 H UNK 0 2.281 -0.623 -0.967 0.00 0.00 H+0 HETATM 118 H UNK 0 1.485 -2.154 -0.984 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.695 -1.200 -1.183 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.523 -0.467 -3.165 0.00 0.00 H+0 HETATM 121 H UNK 0 0.321 -3.272 -5.352 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.497 -3.578 -2.871 0.00 0.00 H+0 HETATM 123 H UNK 0 2.259 -1.114 -4.402 0.00 0.00 H+0 HETATM 124 H UNK 0 3.139 -1.572 -6.309 0.00 0.00 H+0 HETATM 125 H UNK 0 0.335 -0.703 -6.739 0.00 0.00 H+0 HETATM 126 H UNK 0 2.024 -0.022 -7.962 0.00 0.00 H+0 HETATM 127 H UNK 0 4.037 1.391 -5.251 0.00 0.00 H+0 HETATM 128 H UNK 0 5.403 0.396 -5.724 0.00 0.00 H+0 HETATM 129 H UNK 0 6.077 1.807 -7.419 0.00 0.00 H+0 HETATM 130 H UNK 0 5.180 3.969 -7.086 0.00 0.00 H+0 HETATM 131 H UNK 0 4.378 1.436 -9.049 0.00 0.00 H+0 HETATM 132 H UNK 0 3.623 3.614 -9.507 0.00 0.00 H+0 HETATM 133 H UNK 0 2.434 2.855 -7.154 0.00 0.00 H+0 HETATM 134 H UNK 0 0.293 2.695 -7.759 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.583 -0.463 -10.199 0.00 0.00 H+0 HETATM 136 H UNK 0 0.662 0.667 -10.752 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.111 1.557 -11.972 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.845 0.548 -9.971 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.219 2.746 -9.379 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.926 3.296 -11.494 0.00 0.00 H+0 HETATM 141 H UNK 0 0.477 3.487 -10.645 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.930 5.110 -9.792 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.124 1.209 -4.567 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.333 1.713 -4.481 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.405 0.125 -4.953 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.009 -1.694 -3.287 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.152 -2.634 -4.506 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.300 -3.246 -4.405 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.262 -1.186 -7.052 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.249 -1.859 -7.787 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.838 0.919 -7.822 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.159 -0.013 -7.787 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.801 2.296 -6.854 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.213 3.011 -5.181 0.00 0.00 H+0 HETATM 155 H UNK 0 1.797 1.739 -1.171 0.00 0.00 H+0 HETATM 156 H UNK 0 0.566 2.967 -0.842 0.00 0.00 H+0 HETATM 157 H UNK 0 0.597 2.129 -2.379 0.00 0.00 H+0 HETATM 158 H UNK 0 -4.074 0.829 -2.055 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.553 -0.042 -0.587 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.184 1.692 -0.482 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.035 0.170 1.090 0.00 0.00 H+0 HETATM 162 H UNK 0 0.181 2.945 1.450 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.476 2.641 0.994 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.941 1.378 2.930 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.307 2.932 3.409 0.00 0.00 H+0 HETATM 166 H UNK 0 1.681 2.645 3.224 0.00 0.00 H+0 HETATM 167 H UNK 0 1.932 1.963 4.816 0.00 0.00 H+0 HETATM 168 H UNK 0 0.760 3.251 4.544 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.476 -1.167 4.497 0.00 0.00 H+0 HETATM 170 H UNK 0 -2.276 -0.560 5.915 0.00 0.00 H+0 HETATM 171 H UNK 0 -2.576 0.215 4.404 0.00 0.00 H+0 HETATM 172 H UNK 0 -2.120 2.225 5.680 0.00 0.00 H+0 HETATM 173 H UNK 0 -0.515 2.810 5.993 0.00 0.00 H+0 HETATM 174 H UNK 0 -1.542 2.661 8.068 0.00 0.00 H+0 HETATM 175 H UNK 0 -3.242 1.418 7.664 0.00 0.00 H+0 CONECT 1 2 86 87 88 CONECT 2 3 1 89 CONECT 3 2 4 5 CONECT 4 3 90 91 92 CONECT 5 6 3 7 CONECT 6 5 CONECT 7 8 5 CONECT 8 9 16 7 93 CONECT 9 11 8 10 94 CONECT 10 9 95 CONECT 11 84 14 9 12 CONECT 12 11 13 96 97 CONECT 13 12 98 CONECT 14 11 15 19 99 CONECT 15 14 16 100 101 CONECT 16 8 15 17 18 CONECT 17 16 102 103 104 CONECT 18 16 105 106 107 CONECT 19 20 81 14 CONECT 20 19 21 108 CONECT 21 22 20 109 110 CONECT 22 23 79 21 111 CONECT 23 24 25 76 22 CONECT 24 23 112 113 114 CONECT 25 26 23 115 116 CONECT 26 27 25 117 118 CONECT 27 28 26 70 119 CONECT 28 27 29 CONECT 29 57 30 28 120 CONECT 30 31 29 CONECT 31 35 30 32 121 CONECT 32 33 34 31 CONECT 33 32 CONECT 34 32 122 CONECT 35 37 31 36 123 CONECT 36 35 124 CONECT 37 57 35 38 125 CONECT 38 37 39 CONECT 39 40 38 46 126 CONECT 40 41 39 CONECT 41 42 40 127 128 CONECT 42 44 41 43 129 CONECT 43 42 130 CONECT 44 42 45 46 131 CONECT 45 44 132 CONECT 46 47 39 44 133 CONECT 47 46 48 CONECT 48 55 49 47 134 CONECT 49 50 48 CONECT 50 51 49 135 136 CONECT 51 53 50 52 137 CONECT 52 51 138 CONECT 53 55 51 54 139 CONECT 54 53 140 CONECT 55 48 53 56 141 CONECT 56 55 142 CONECT 57 29 37 58 143 CONECT 58 57 59 CONECT 59 68 60 58 144 CONECT 60 61 59 CONECT 61 64 60 62 145 CONECT 62 61 63 146 147 CONECT 63 62 148 CONECT 64 66 61 65 149 CONECT 65 64 150 CONECT 66 68 64 67 151 CONECT 67 66 152 CONECT 68 59 66 69 153 CONECT 69 68 154 CONECT 70 71 72 27 76 CONECT 71 70 155 156 157 CONECT 72 70 74 73 CONECT 73 72 CONECT 74 72 75 CONECT 75 74 158 159 160 CONECT 76 70 23 77 161 CONECT 77 76 78 162 163 CONECT 78 77 79 164 165 CONECT 79 80 78 22 81 CONECT 80 79 166 167 168 CONECT 81 82 79 19 83 CONECT 82 81 169 170 171 CONECT 83 81 84 172 173 CONECT 84 11 85 83 174 CONECT 85 84 175 CONECT 86 1 CONECT 87 1 CONECT 88 1 CONECT 89 2 CONECT 90 4 CONECT 91 4 CONECT 92 4 CONECT 93 8 CONECT 94 9 CONECT 95 10 CONECT 96 12 CONECT 97 12 CONECT 98 13 CONECT 99 14 CONECT 100 15 CONECT 101 15 CONECT 102 17 CONECT 103 17 CONECT 104 17 CONECT 105 18 CONECT 106 18 CONECT 107 18 CONECT 108 20 CONECT 109 21 CONECT 110 21 CONECT 111 22 CONECT 112 24 CONECT 113 24 CONECT 114 24 CONECT 115 25 CONECT 116 25 CONECT 117 26 CONECT 118 26 CONECT 119 27 CONECT 120 29 CONECT 121 31 CONECT 122 34 CONECT 123 35 CONECT 124 36 CONECT 125 37 CONECT 126 39 CONECT 127 41 CONECT 128 41 CONECT 129 42 CONECT 130 43 CONECT 131 44 CONECT 132 45 CONECT 133 46 CONECT 134 48 CONECT 135 50 CONECT 136 50 CONECT 137 51 CONECT 138 52 CONECT 139 53 CONECT 140 54 CONECT 141 55 CONECT 142 56 CONECT 143 57 CONECT 144 59 CONECT 145 61 CONECT 146 62 CONECT 147 62 CONECT 148 63 CONECT 149 64 CONECT 150 65 CONECT 151 66 CONECT 152 67 CONECT 153 68 CONECT 154 69 CONECT 155 71 CONECT 156 71 CONECT 157 71 CONECT 158 75 CONECT 159 75 CONECT 160 75 CONECT 161 76 CONECT 162 77 CONECT 163 77 CONECT 164 78 CONECT 165 78 CONECT 166 80 CONECT 167 80 CONECT 168 80 CONECT 169 82 CONECT 170 82 CONECT 171 82 CONECT 172 83 CONECT 173 83 CONECT 174 84 CONECT 175 85 MASTER 0 0 0 0 0 0 0 0 175 0 366 0 END SMILES for NP0031860 (theasaponin F1)[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])(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(O[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])[C@@]2(C(=O)OC([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 NP0031860 (theasaponin F1)InChI=1S/C58H90O27/c1-10-23(2)47(74)85-45-44(71)58(22-60)25(17-53(45,3)4)24-11-12-29-54(5)15-14-32(57(8,52(75)76-9)30(54)13-16-55(29,6)56(24,7)18-31(58)63)80-51-43(84-49-38(69)36(67)35(66)28(19-59)79-49)40(39(70)41(82-51)46(72)73)81-50-42(34(65)27(62)21-78-50)83-48-37(68)33(64)26(61)20-77-48/h10-11,25-45,48-51,59-71H,12-22H2,1-9H3,(H,72,73)/b23-10-/t25-,26+,27-,28+,29+,30+,31+,32-,33-,34-,35-,36-,37+,38+,39-,40-,41-,42+,43+,44-,45-,48-,49-,50-,51+,54+,55+,56+,57-,58-/m0/s1 3D Structure for NP0031860 (theasaponin F1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C58H90O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1219.3310 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1218.56695 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-dihydroxy-8a-(hydroxymethyl)-4-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-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,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-dihydroxy-8a-(hydroxymethyl)-4-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-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])(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(O[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])[C@@]2(C(=O)OC([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/C58H90O27/c1-10-23(2)47(74)85-45-44(71)58(22-60)25(17-53(45,3)4)24-11-12-29-54(5)15-14-32(57(8,52(75)76-9)30(54)13-16-55(29,6)56(24,7)18-31(58)63)80-51-43(84-49-38(69)36(67)35(66)28(19-59)79-49)40(39(70)41(82-51)46(72)73)81-50-42(34(65)27(62)21-78-50)83-48-37(68)33(64)26(61)20-77-48/h10-11,25-45,48-51,59-71H,12-22H2,1-9H3,(H,72,73)/b23-10-/t25-,26+,27-,28+,29+,30+,31+,32-,33-,34-,35-,36-,37+,38+,39-,40-,41-,42+,43+,44-,45-,48-,49-,50-,51+,54+,55+,56+,57-,58-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SFVKZECGNFQXOY-PXSNNGDRSA-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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 102466135 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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