Showing NP-Card for floratheasaponin G (NP0032818)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 23:31:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:02:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0032818 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | floratheasaponin G | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Floratheasaponin G 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. floratheasaponin G is found in Camellia sinensis. It was first documented in 2007 (Yoshikawa, M., et al.). Based on a literature review very few articles have been published on Floratheasaponin G. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0032818 (floratheasaponin G)
Mrv1652306202101313D
180188 0 0 0 0 999 V2000
-10.8756 3.5971 -10.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9699 3.8070 -8.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8176 4.9275 -8.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5351 6.2271 -8.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8835 4.9451 -7.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9979 5.7362 -6.0868 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9139 4.0098 -7.1519 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9412 3.8714 -6.0814 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3603 2.6739 -5.1990 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6102 3.0128 -4.5465 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7371 2.3853 -4.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9102 2.8590 -4.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8092 1.5655 -5.8767 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3145 2.2260 -4.1208 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7143 0.7796 -3.6751 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9310 0.7569 -2.9376 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8902 2.1531 -4.7454 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5127 3.3549 -5.6368 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5486 3.6740 -6.7337 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5556 2.5643 -7.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1293 4.9839 -7.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7872 1.8547 -3.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8169 0.9801 -4.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6807 0.5345 -3.1815 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5439 1.3270 -1.8627 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3958 0.7963 -0.8912 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5396 -0.7065 -0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9853 0.9721 -1.6176 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0872 1.6303 -0.7822 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1359 1.1393 0.6653 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4785 -0.2584 0.6788 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8837 -0.5018 0.7612 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1748 -1.7917 0.2080 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4965 -2.8736 0.8713 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1970 -3.1948 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2604 -3.8488 0.5516 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2256 -2.7215 -1.1550 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2750 -2.6805 2.3830 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3679 -3.9642 3.0260 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3337 -1.7297 2.9625 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1318 -1.3709 4.3462 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3607 -2.3746 5.3378 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0504 -1.8105 6.6242 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0068 -0.8496 7.0645 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3979 -1.4644 7.2178 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3615 -0.6871 6.4698 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4384 -2.9055 6.6997 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8219 -3.3049 6.6481 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8061 -2.9432 5.3021 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7704 -4.3043 4.8434 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8170 -4.6240 3.9309 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2868 -4.5827 2.6074 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2979 -4.7595 1.5994 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7749 -3.3891 1.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4766 -5.6516 2.0529 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0777 -6.3313 0.9456 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9678 -6.6983 3.0492 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0442 -7.5523 3.4698 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3398 -6.0287 4.2770 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3089 -5.9055 5.3409 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3958 -0.3920 2.2077 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7894 -0.0093 2.1834 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0861 1.0333 3.1156 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5721 2.2535 2.5964 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8542 3.3998 3.4177 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2296 4.6281 2.7386 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8009 4.5695 2.7887 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3670 3.5865 3.6209 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0139 3.9342 2.3908 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9899 2.2991 4.1597 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4190 2.4480 4.1903 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6156 1.0924 3.2956 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1461 -0.0929 3.9235 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7843 1.4139 1.4175 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9918 2.7243 2.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4025 1.6733 0.4062 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.3161 3.1613 -2.8828 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.3469 0.0015 -1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.0054 0.0143 6.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6630 -0.4886 8.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.4890 -3.4776 0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9252 -2.7870 0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3037 3.1433 -2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0032818 (floratheasaponin G)
RDKit 3D
180188 0 0 0 0 0 0 0 0999 V2000
-10.8756 3.5971 -10.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9699 3.8070 -8.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8176 4.9275 -8.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5351 6.2271 -8.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8835 4.9451 -7.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9979 5.7362 -6.0868 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9139 4.0098 -7.1519 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9412 3.8714 -6.0814 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3603 2.6739 -5.1990 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6102 3.0128 -4.5465 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7371 2.3853 -4.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9102 2.8590 -4.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8092 1.5655 -5.8767 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3145 2.2260 -4.1208 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7143 0.7796 -3.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9310 0.7569 -2.9376 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8902 2.1531 -4.7454 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5127 3.3549 -5.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5486 3.6740 -6.7337 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5556 2.5643 -7.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1293 4.9839 -7.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
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4 93 1 0
M END
3D SDF for NP0032818 (floratheasaponin G)
Mrv1652306202101313D
180188 0 0 0 0 999 V2000
-10.8756 3.5971 -10.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9699 3.8070 -8.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.0861 1.0333 3.1156 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.8542 3.3998 3.4177 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.8009 4.5695 2.7887 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3670 3.5865 3.6209 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0139 3.9342 2.3908 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9899 2.2991 4.1597 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4190 2.4480 4.1903 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6156 1.0924 3.2956 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1461 -0.0929 3.9235 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7843 1.4139 1.4175 C 0 0 2 0 0 0 0 0 0 0 0 0
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-11.5150 2.7277 -9.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5297 4.4457 -10.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4052 2.9140 -8.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2668 6.3924 -7.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8239 7.0607 -8.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0633 6.2759 -9.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9346 4.7908 -5.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5284 1.8263 -5.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0643 3.9281 -4.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8079 2.3217 -4.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7420 2.6538 -3.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9498 0.3162 -3.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8393 0.1304 -4.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1561 -0.1792 -2.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9147 1.2895 -5.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5369 3.1631 -6.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3708 4.2546 -5.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2089 2.8236 -8.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8966 1.6020 -7.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5497 2.4122 -8.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1112 5.8241 -6.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8194 5.2445 -8.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1271 4.8944 -7.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8295 0.5184 -5.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8377 -0.5307 -2.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7552 0.6158 -3.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1608 2.3119 -2.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3286 -0.9269 0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7080 -1.3168 -1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3716 -1.1010 -0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3469 0.0015 -1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8793 1.5867 -2.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9465 2.7184 -0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0455 1.4425 -1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9350 1.6957 1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4171 0.2118 0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1296 -3.7542 0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0222 -2.1542 -1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2718 -2.3005 2.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2893 -4.2902 2.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3111 -2.2102 2.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6265 -3.1718 5.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0054 0.0143 6.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6630 -0.4886 8.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7265 -1.4218 8.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1809 -1.2304 6.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9212 -3.5875 7.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8415 -4.2653 6.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4198 -2.3420 4.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6379 -3.9004 4.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7954 -5.2372 0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4890 -3.4776 0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9252 -2.7870 0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2482 -2.8302 1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2700 -5.0603 2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4720 -5.6601 0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2266 -7.3366 2.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4802 -7.8325 2.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5394 -6.6662 4.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8866 -6.6939 5.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8131 0.3685 2.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6149 0.8050 4.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3635 3.2353 4.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5070 4.6761 1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5406 5.5562 3.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5323 4.5902 3.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5603 4.4134 4.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9715 3.8131 2.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6672 2.1315 5.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7778 1.5422 4.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1089 1.1591 2.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6937 -0.2008 4.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8059 2.6072 2.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2481 3.5657 1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0998 3.0032 2.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3305 0.1760 3.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2617 -0.6517 2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3777 0.5826 3.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2468 2.7042 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1240 0.6971 1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7834 2.2982 1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5065 3.3685 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7930 2.3797 0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6315 0.4307 -0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0289 -0.2380 -1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1424 -0.4369 -0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1531 3.8953 -2.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7228 4.5837 -3.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1337 4.4876 -1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2730 3.5004 -1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6763 1.8387 -1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3037 3.1433 -2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3852 5.0739 -2.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
29 30 1 0 0 0 0
57 58 1 0 0 0 0
55 57 1 0 0 0 0
29 28 1 0 0 0 0
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74 77 1 0 0 0 0
26 28 1 0 0 0 0
26 77 1 0 0 0 0
57 59 1 0 0 0 0
59 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
26 25 1 0 0 0 0
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78 79 1 0 0 0 0
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25 80 1 0 0 0 0
53 55 1 0 0 0 0
63 72 1 0 0 0 0
72 70 1 0 0 0 0
70 68 1 0 0 0 0
25 24 1 0 0 0 0
80 82 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
22 82 1 0 0 0 0
68 65 1 0 0 0 0
65 64 1 0 0 0 0
64 63 1 0 0 0 0
68 69 1 0 0 0 0
22 17 1 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
85 14 1 0 0 0 0
17 14 1 0 0 0 0
70 71 1 0 0 0 0
72 73 1 0 0 0 0
51 50 1 0 0 0 0
66 67 1 0 0 0 0
42 49 1 0 0 0 0
17 18 1 0 0 0 0
14 9 1 0 0 0 0
9 8 1 0 0 0 0
8 19 1 0 0 0 0
19 18 1 0 0 0 0
30 31 1 0 0 0 0
63 62 1 0 0 0 0
74 75 1 1 0 0 0
49 47 1 0 0 0 0
26 27 1 1 0 0 0
47 45 1 0 0 0 0
80 81 1 1 0 0 0
45 44 1 0 0 0 0
14 15 1 1 0 0 0
44 43 1 0 0 0 0
19 20 1 6 0 0 0
43 42 1 0 0 0 0
8 7 1 0 0 0 0
45 46 1 0 0 0 0
19 21 1 0 0 0 0
47 48 1 0 0 0 0
74 76 1 0 0 0 0
49 50 1 0 0 0 0
82 83 1 6 0 0 0
42 41 1 0 0 0 0
85 86 1 0 0 0 0
32 61 1 0 0 0 0
15 16 1 0 0 0 0
61 40 1 0 0 0 0
7 5 1 0 0 0 0
40 38 1 0 0 0 0
5 3 1 0 0 0 0
38 34 1 0 0 0 0
5 6 2 0 0 0 0
34 33 1 0 0 0 0
3 2 2 0 0 0 0
33 32 1 0 0 0 0
2 1 1 0 0 0 0
9 10 1 0 0 0 0
38 39 1 0 0 0 0
10 11 1 0 0 0 0
40 41 1 0 0 0 0
11 13 2 0 0 0 0
61 62 1 0 0 0 0
11 12 1 0 0 0 0
3 4 1 0 0 0 0
55 56 1 0 0 0 0
53 54 1 0 0 0 0
59 60 1 0 0 0 0
65 66 1 0 0 0 0
34 35 1 0 0 0 0
32 31 1 0 0 0 0
60147 1 0 0 0 0
56143 1 0 0 0 0
55142 1 1 0 0 0
51137 1 6 0 0 0
54139 1 0 0 0 0
54140 1 0 0 0 0
54141 1 0 0 0 0
53138 1 6 0 0 0
59146 1 1 0 0 0
57144 1 6 0 0 0
58145 1 0 0 0 0
42129 1 6 0 0 0
45132 1 1 0 0 0
46133 1 0 0 0 0
47134 1 1 0 0 0
48135 1 0 0 0 0
49136 1 6 0 0 0
44130 1 0 0 0 0
44131 1 0 0 0 0
63149 1 1 0 0 0
68154 1 1 0 0 0
69155 1 0 0 0 0
70156 1 1 0 0 0
71157 1 0 0 0 0
72158 1 6 0 0 0
73159 1 0 0 0 0
66151 1 0 0 0 0
66152 1 0 0 0 0
65150 1 1 0 0 0
67153 1 0 0 0 0
32123 1 6 0 0 0
38126 1 6 0 0 0
39127 1 0 0 0 0
40128 1 1 0 0 0
61148 1 1 0 0 0
34124 1 1 0 0 0
37125 1 0 0 0 0
29120 1 0 0 0 0
29121 1 0 0 0 0
30122 1 1 0 0 0
28118 1 0 0 0 0
28119 1 0 0 0 0
77166 1 6 0 0 0
78167 1 0 0 0 0
78168 1 0 0 0 0
79169 1 0 0 0 0
79170 1 0 0 0 0
25114 1 6 0 0 0
23111 1 0 0 0 0
24112 1 0 0 0 0
24113 1 0 0 0 0
84177 1 0 0 0 0
84178 1 0 0 0 0
85179 1 1 0 0 0
17102 1 6 0 0 0
9 95 1 6 0 0 0
8 94 1 1 0 0 0
18103 1 0 0 0 0
18104 1 0 0 0 0
75160 1 0 0 0 0
75161 1 0 0 0 0
75162 1 0 0 0 0
27115 1 0 0 0 0
27116 1 0 0 0 0
27117 1 0 0 0 0
81171 1 0 0 0 0
81172 1 0 0 0 0
81173 1 0 0 0 0
15 99 1 0 0 0 0
15100 1 0 0 0 0
20105 1 0 0 0 0
20106 1 0 0 0 0
20107 1 0 0 0 0
21108 1 0 0 0 0
21109 1 0 0 0 0
21110 1 0 0 0 0
76163 1 0 0 0 0
76164 1 0 0 0 0
76165 1 0 0 0 0
83174 1 0 0 0 0
83175 1 0 0 0 0
83176 1 0 0 0 0
86180 1 0 0 0 0
16101 1 0 0 0 0
2 90 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
12 96 1 0 0 0 0
12 97 1 0 0 0 0
12 98 1 0 0 0 0
4 91 1 0 0 0 0
4 92 1 0 0 0 0
4 93 1 0 0 0 0
M END
> <DATABASE_ID>
NP0032818
> <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])(OC(=O)C([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H94O26/c1-12-24(2)50(76)86-47-48(79-26(4)63)60(23-62)28(19-55(47,5)6)27-13-14-32-57(9)17-16-34(56(7,8)31(57)15-18-58(32,10)59(27,11)20-33(60)65)81-54-46(85-52-41(72)39(70)37(68)30(21-61)80-52)43(42(73)44(83-54)49(74)75)82-53-45(36(67)29(64)22-77-53)84-51-40(71)38(69)35(66)25(3)78-51/h12-13,25,28-48,51-54,61-62,64-73H,14-23H2,1-11H3,(H,74,75)/b24-12+/t25-,28-,29-,30+,31-,32+,33+,34-,35-,36-,37-,38+,39-,40+,41+,42-,43-,44-,45+,46+,47-,48-,51-,52-,53-,54+,57-,58+,59+,60-/m0/s1
> <INCHI_KEY>
QECHAIXWDZISOO-QMWWLFFJSA-N
> <FORMULA>
C60H94O26
> <MOLECULAR_WEIGHT>
1231.3728
> <EXACT_MASS>
1230.60333318
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
180
> <JCHEM_AVERAGE_POLARIZABILITY>
129.25458334332566
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-(acetyloxy)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2E)-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,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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>
1.49
> <JCHEM_LOGP>
0.3099909056666649
> <ALOGPS_LOGS>
-3.42
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.910844850544594
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3020643312192357
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765067029822633
> <JCHEM_POLAR_SURFACE_AREA>
406.50000000000006
> <JCHEM_REFRACTIVITY>
292.91620000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.73e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-(acetyloxy)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2E)-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,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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 NP0032818 (floratheasaponin G)
RDKit 3D
180188 0 0 0 0 0 0 0 0999 V2000
-10.8756 3.5971 -10.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9699 3.8070 -8.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8176 4.9275 -8.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5351 6.2271 -8.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8835 4.9451 -7.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9979 5.7362 -6.0868 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9139 4.0098 -7.1519 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9412 3.8714 -6.0814 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3603 2.6739 -5.1990 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6102 3.0128 -4.5465 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7371 2.3853 -4.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9102 2.8590 -4.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8092 1.5655 -5.8767 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3145 2.2260 -4.1208 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7143 0.7796 -3.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9310 0.7569 -2.9376 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8902 2.1531 -4.7454 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5127 3.3549 -5.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5486 3.6740 -6.7337 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5556 2.5643 -7.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1293 4.9839 -7.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7872 1.8547 -3.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8169 0.9801 -4.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6807 0.5345 -3.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5439 1.3270 -1.8627 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3958 0.7963 -0.8912 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5396 -0.7065 -0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9853 0.9721 -1.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0872 1.6303 -0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1359 1.1393 0.6653 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4785 -0.2584 0.6788 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8837 -0.5018 0.7612 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1748 -1.7917 0.2080 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4965 -2.8736 0.8713 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1970 -3.1948 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2604 -3.8488 0.5516 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2256 -2.7215 -1.1550 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2750 -2.6805 2.3830 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3679 -3.9642 3.0260 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3337 -1.7297 2.9625 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1318 -1.3709 4.3462 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3607 -2.3746 5.3378 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0504 -1.8105 6.6242 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0068 -0.8496 7.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3979 -1.4644 7.2178 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3615 -0.6871 6.4698 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4384 -2.9055 6.6997 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8219 -3.3049 6.6481 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8061 -2.9432 5.3021 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7704 -4.3043 4.8434 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8170 -4.6240 3.9309 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2868 -4.5827 2.6074 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2979 -4.7595 1.5994 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7749 -3.3891 1.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4766 -5.6516 2.0529 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0777 -6.3313 0.9456 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9678 -6.6983 3.0492 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0442 -7.5523 3.4698 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3398 -6.0287 4.2770 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3089 -5.9055 5.3409 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3958 -0.3920 2.2077 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7894 -0.0093 2.1834 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0032818 (floratheasaponin G)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 -10.876 3.597 -10.086 0.00 0.00 C+0 HETATM 2 C UNK 0 -9.970 3.807 -8.916 0.00 0.00 C+0 HETATM 3 C UNK 0 -9.818 4.928 -8.181 0.00 0.00 C+0 HETATM 4 C UNK 0 -10.535 6.227 -8.393 0.00 0.00 C+0 HETATM 5 C UNK 0 -8.883 4.945 -7.011 0.00 0.00 C+0 HETATM 6 O UNK 0 -8.998 5.736 -6.087 0.00 0.00 O+0 HETATM 7 O UNK 0 -7.914 4.010 -7.152 0.00 0.00 O+0 HETATM 8 C UNK 0 -6.941 3.871 -6.081 0.00 0.00 C+0 HETATM 9 C UNK 0 -7.360 2.674 -5.199 0.00 0.00 C+0 HETATM 10 O UNK 0 -8.610 3.013 -4.547 0.00 0.00 O+0 HETATM 11 C UNK 0 -9.737 2.385 -4.971 0.00 0.00 C+0 HETATM 12 C UNK 0 -10.910 2.859 -4.170 0.00 0.00 C+0 HETATM 13 O UNK 0 -9.809 1.565 -5.877 0.00 0.00 O+0 HETATM 14 C UNK 0 -6.314 2.226 -4.121 0.00 0.00 C+0 HETATM 15 C UNK 0 -6.714 0.780 -3.675 0.00 0.00 C+0 HETATM 16 O UNK 0 -7.931 0.757 -2.938 0.00 0.00 O+0 HETATM 17 C UNK 0 -4.890 2.153 -4.745 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.513 3.355 -5.637 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.549 3.674 -6.734 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.556 2.564 -7.809 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.129 4.984 -7.438 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.787 1.855 -3.718 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.817 0.980 -4.057 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.681 0.535 -3.182 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.544 1.327 -1.863 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.396 0.796 -0.891 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.540 -0.707 -0.565 0.00 0.00 C+0 HETATM 28 C UNK 0 0.985 0.972 -1.618 0.00 0.00 C+0 HETATM 29 C UNK 0 2.087 1.630 -0.782 0.00 0.00 C+0 HETATM 30 C UNK 0 2.136 1.139 0.665 0.00 0.00 C+0 HETATM 31 O UNK 0 2.478 -0.258 0.679 0.00 0.00 O+0 HETATM 32 C UNK 0 3.884 -0.502 0.761 0.00 0.00 C+0 HETATM 33 O UNK 0 4.175 -1.792 0.208 0.00 0.00 O+0 HETATM 34 C UNK 0 3.497 -2.874 0.871 0.00 0.00 C+0 HETATM 35 C UNK 0 2.197 -3.195 0.122 0.00 0.00 C+0 HETATM 36 O UNK 0 1.260 -3.849 0.552 0.00 0.00 O+0 HETATM 37 O UNK 0 2.226 -2.721 -1.155 0.00 0.00 O+0 HETATM 38 C UNK 0 3.275 -2.680 2.383 0.00 0.00 C+0 HETATM 39 O UNK 0 3.368 -3.964 3.026 0.00 0.00 O+0 HETATM 40 C UNK 0 4.334 -1.730 2.962 0.00 0.00 C+0 HETATM 41 O UNK 0 4.132 -1.371 4.346 0.00 0.00 O+0 HETATM 42 C UNK 0 4.361 -2.375 5.338 0.00 0.00 C+0 HETATM 43 O UNK 0 4.050 -1.811 6.624 0.00 0.00 O+0 HETATM 44 C UNK 0 5.007 -0.850 7.064 0.00 0.00 C+0 HETATM 45 C UNK 0 6.398 -1.464 7.218 0.00 0.00 C+0 HETATM 46 O UNK 0 7.362 -0.687 6.470 0.00 0.00 O+0 HETATM 47 C UNK 0 6.438 -2.906 6.700 0.00 0.00 C+0 HETATM 48 O UNK 0 7.822 -3.305 6.648 0.00 0.00 O+0 HETATM 49 C UNK 0 5.806 -2.943 5.302 0.00 0.00 C+0 HETATM 50 O UNK 0 5.770 -4.304 4.843 0.00 0.00 O+0 HETATM 51 C UNK 0 6.817 -4.624 3.931 0.00 0.00 C+0 HETATM 52 O UNK 0 6.287 -4.583 2.607 0.00 0.00 O+0 HETATM 53 C UNK 0 7.298 -4.760 1.599 0.00 0.00 C+0 HETATM 54 C UNK 0 7.775 -3.389 1.125 0.00 0.00 C+0 HETATM 55 C UNK 0 8.477 -5.652 2.053 0.00 0.00 C+0 HETATM 56 O UNK 0 9.078 -6.331 0.946 0.00 0.00 O+0 HETATM 57 C UNK 0 7.968 -6.698 3.049 0.00 0.00 C+0 HETATM 58 O UNK 0 9.044 -7.552 3.470 0.00 0.00 O+0 HETATM 59 C UNK 0 7.340 -6.029 4.277 0.00 0.00 C+0 HETATM 60 O UNK 0 8.309 -5.906 5.341 0.00 0.00 O+0 HETATM 61 C UNK 0 4.396 -0.392 2.208 0.00 0.00 C+0 HETATM 62 O UNK 0 5.789 -0.009 2.183 0.00 0.00 O+0 HETATM 63 C UNK 0 6.086 1.033 3.116 0.00 0.00 C+0 HETATM 64 O UNK 0 5.572 2.253 2.596 0.00 0.00 O+0 HETATM 65 C UNK 0 5.854 3.400 3.418 0.00 0.00 C+0 HETATM 66 C UNK 0 5.230 4.628 2.739 0.00 0.00 C+0 HETATM 67 O UNK 0 3.801 4.569 2.789 0.00 0.00 O+0 HETATM 68 C UNK 0 7.367 3.587 3.621 0.00 0.00 C+0 HETATM 69 O UNK 0 8.014 3.934 2.391 0.00 0.00 O+0 HETATM 70 C UNK 0 7.990 2.299 4.160 0.00 0.00 C+0 HETATM 71 O UNK 0 9.419 2.448 4.190 0.00 0.00 O+0 HETATM 72 C UNK 0 7.616 1.092 3.296 0.00 0.00 C+0 HETATM 73 O UNK 0 8.146 -0.093 3.924 0.00 0.00 O+0 HETATM 74 C UNK 0 0.784 1.414 1.418 0.00 0.00 C+0 HETATM 75 C UNK 0 0.992 2.724 2.234 0.00 0.00 C+0 HETATM 76 C UNK 0 0.479 0.317 2.460 0.00 0.00 C+0 HETATM 77 C UNK 0 -0.403 1.673 0.406 0.00 0.00 C+0 HETATM 78 C UNK 0 -1.799 1.696 1.059 0.00 0.00 C+0 HETATM 79 C UNK 0 -2.824 2.332 0.118 0.00 0.00 C+0 HETATM 80 C UNK 0 -2.971 1.612 -1.249 0.00 0.00 C+0 HETATM 81 C UNK 0 -3.729 0.275 -0.979 0.00 0.00 C+0 HETATM 82 C UNK 0 -3.817 2.526 -2.326 0.00 0.00 C+0 HETATM 83 C UNK 0 -3.167 3.935 -2.485 0.00 0.00 C+0 HETATM 84 C UNK 0 -5.283 2.744 -1.822 0.00 0.00 C+0 HETATM 85 C UNK 0 -6.316 3.161 -2.883 0.00 0.00 C+0 HETATM 86 O UNK 0 -6.092 4.517 -3.255 0.00 0.00 O+0 HETATM 87 H UNK 0 -10.281 3.397 -10.982 0.00 0.00 H+0 HETATM 88 H UNK 0 -11.515 2.728 -9.902 0.00 0.00 H+0 HETATM 89 H UNK 0 -11.530 4.446 -10.294 0.00 0.00 H+0 HETATM 90 H UNK 0 -9.405 2.914 -8.645 0.00 0.00 H+0 HETATM 91 H UNK 0 -11.267 6.392 -7.595 0.00 0.00 H+0 HETATM 92 H UNK 0 -9.824 7.061 -8.387 0.00 0.00 H+0 HETATM 93 H UNK 0 -11.063 6.276 -9.348 0.00 0.00 H+0 HETATM 94 H UNK 0 -6.935 4.791 -5.487 0.00 0.00 H+0 HETATM 95 H UNK 0 -7.528 1.826 -5.875 0.00 0.00 H+0 HETATM 96 H UNK 0 -11.064 3.928 -4.336 0.00 0.00 H+0 HETATM 97 H UNK 0 -11.808 2.322 -4.488 0.00 0.00 H+0 HETATM 98 H UNK 0 -10.742 2.654 -3.109 0.00 0.00 H+0 HETATM 99 H UNK 0 -5.950 0.316 -3.048 0.00 0.00 H+0 HETATM 100 H UNK 0 -6.839 0.130 -4.550 0.00 0.00 H+0 HETATM 101 H UNK 0 -8.156 -0.179 -2.792 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.915 1.290 -5.427 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.537 3.163 -6.105 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.371 4.255 -5.036 0.00 0.00 H+0 HETATM 105 H UNK 0 -6.209 2.824 -8.650 0.00 0.00 H+0 HETATM 106 H UNK 0 -5.897 1.602 -7.418 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.550 2.412 -8.217 0.00 0.00 H+0 HETATM 108 H UNK 0 -5.111 5.824 -6.735 0.00 0.00 H+0 HETATM 109 H UNK 0 -5.819 5.245 -8.248 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.127 4.894 -7.873 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.829 0.518 -5.043 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.838 -0.531 -2.990 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.755 0.616 -3.762 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.161 2.312 -2.156 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.329 -0.927 0.152 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.708 -1.317 -1.455 0.00 0.00 H+0 HETATM 117 H UNK 0 0.372 -1.101 -0.119 0.00 0.00 H+0 HETATM 118 H UNK 0 1.347 0.002 -1.981 0.00 0.00 H+0 HETATM 119 H UNK 0 0.879 1.587 -2.520 0.00 0.00 H+0 HETATM 120 H UNK 0 1.946 2.718 -0.792 0.00 0.00 H+0 HETATM 121 H UNK 0 3.046 1.442 -1.281 0.00 0.00 H+0 HETATM 122 H UNK 0 2.935 1.696 1.172 0.00 0.00 H+0 HETATM 123 H UNK 0 4.417 0.212 0.123 0.00 0.00 H+0 HETATM 124 H UNK 0 4.130 -3.754 0.703 0.00 0.00 H+0 HETATM 125 H UNK 0 3.022 -2.154 -1.256 0.00 0.00 H+0 HETATM 126 H UNK 0 2.272 -2.301 2.603 0.00 0.00 H+0 HETATM 127 H UNK 0 4.289 -4.290 2.961 0.00 0.00 H+0 HETATM 128 H UNK 0 5.311 -2.210 2.875 0.00 0.00 H+0 HETATM 129 H UNK 0 3.627 -3.172 5.205 0.00 0.00 H+0 HETATM 130 H UNK 0 5.005 0.014 6.390 0.00 0.00 H+0 HETATM 131 H UNK 0 4.663 -0.489 8.040 0.00 0.00 H+0 HETATM 132 H UNK 0 6.726 -1.422 8.262 0.00 0.00 H+0 HETATM 133 H UNK 0 8.181 -1.230 6.552 0.00 0.00 H+0 HETATM 134 H UNK 0 5.921 -3.587 7.385 0.00 0.00 H+0 HETATM 135 H UNK 0 7.841 -4.265 6.436 0.00 0.00 H+0 HETATM 136 H UNK 0 6.420 -2.342 4.622 0.00 0.00 H+0 HETATM 137 H UNK 0 7.638 -3.900 4.022 0.00 0.00 H+0 HETATM 138 H UNK 0 6.795 -5.237 0.749 0.00 0.00 H+0 HETATM 139 H UNK 0 8.489 -3.478 0.302 0.00 0.00 H+0 HETATM 140 H UNK 0 6.925 -2.787 0.787 0.00 0.00 H+0 HETATM 141 H UNK 0 8.248 -2.830 1.940 0.00 0.00 H+0 HETATM 142 H UNK 0 9.270 -5.060 2.527 0.00 0.00 H+0 HETATM 143 H UNK 0 9.472 -5.660 0.360 0.00 0.00 H+0 HETATM 144 H UNK 0 7.227 -7.337 2.552 0.00 0.00 H+0 HETATM 145 H UNK 0 9.480 -7.832 2.638 0.00 0.00 H+0 HETATM 146 H UNK 0 6.539 -6.666 4.670 0.00 0.00 H+0 HETATM 147 H UNK 0 8.887 -6.694 5.226 0.00 0.00 H+0 HETATM 148 H UNK 0 3.813 0.369 2.742 0.00 0.00 H+0 HETATM 149 H UNK 0 5.615 0.805 4.080 0.00 0.00 H+0 HETATM 150 H UNK 0 5.364 3.235 4.386 0.00 0.00 H+0 HETATM 151 H UNK 0 5.507 4.676 1.681 0.00 0.00 H+0 HETATM 152 H UNK 0 5.541 5.556 3.229 0.00 0.00 H+0 HETATM 153 H UNK 0 3.532 4.590 3.722 0.00 0.00 H+0 HETATM 154 H UNK 0 7.560 4.413 4.314 0.00 0.00 H+0 HETATM 155 H UNK 0 8.972 3.813 2.560 0.00 0.00 H+0 HETATM 156 H UNK 0 7.667 2.131 5.194 0.00 0.00 H+0 HETATM 157 H UNK 0 9.778 1.542 4.286 0.00 0.00 H+0 HETATM 158 H UNK 0 8.109 1.159 2.319 0.00 0.00 H+0 HETATM 159 H UNK 0 7.694 -0.201 4.788 0.00 0.00 H+0 HETATM 160 H UNK 0 1.806 2.607 2.959 0.00 0.00 H+0 HETATM 161 H UNK 0 1.248 3.566 1.581 0.00 0.00 H+0 HETATM 162 H UNK 0 0.100 3.003 2.803 0.00 0.00 H+0 HETATM 163 H UNK 0 1.331 0.176 3.137 0.00 0.00 H+0 HETATM 164 H UNK 0 0.262 -0.652 2.008 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.378 0.583 3.089 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.247 2.704 0.047 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.124 0.697 1.362 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.783 2.298 1.974 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.506 3.369 -0.018 0.00 0.00 H+0 HETATM 170 H UNK 0 -3.793 2.380 0.629 0.00 0.00 H+0 HETATM 171 H UNK 0 -4.632 0.431 -0.380 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.029 -0.238 -1.895 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.142 -0.437 -0.405 0.00 0.00 H+0 HETATM 174 H UNK 0 -2.153 3.895 -2.893 0.00 0.00 H+0 HETATM 175 H UNK 0 -3.723 4.584 -3.160 0.00 0.00 H+0 HETATM 176 H UNK 0 -3.134 4.488 -1.543 0.00 0.00 H+0 HETATM 177 H UNK 0 -5.273 3.500 -1.025 0.00 0.00 H+0 HETATM 178 H UNK 0 -5.676 1.839 -1.359 0.00 0.00 H+0 HETATM 179 H UNK 0 -7.304 3.143 -2.406 0.00 0.00 H+0 HETATM 180 H UNK 0 -6.385 5.074 -2.512 0.00 0.00 H+0 CONECT 1 2 87 88 89 CONECT 2 3 1 90 CONECT 3 5 2 4 CONECT 4 3 91 92 93 CONECT 5 7 3 6 CONECT 6 5 CONECT 7 8 5 CONECT 8 9 19 7 94 CONECT 9 14 8 10 95 CONECT 10 9 11 CONECT 11 10 13 12 CONECT 12 11 96 97 98 CONECT 13 11 CONECT 14 85 17 9 15 CONECT 15 14 16 99 100 CONECT 16 15 101 CONECT 17 22 14 18 102 CONECT 18 17 19 103 104 CONECT 19 8 18 20 21 CONECT 20 19 105 106 107 CONECT 21 19 108 109 110 CONECT 22 23 82 17 CONECT 23 22 24 111 CONECT 24 25 23 112 113 CONECT 25 26 80 24 114 CONECT 26 28 77 25 27 CONECT 27 26 115 116 117 CONECT 28 29 26 118 119 CONECT 29 30 28 120 121 CONECT 30 29 74 31 122 CONECT 31 30 32 CONECT 32 61 33 31 123 CONECT 33 34 32 CONECT 34 38 33 35 124 CONECT 35 36 37 34 CONECT 36 35 CONECT 37 35 125 CONECT 38 40 34 39 126 CONECT 39 38 127 CONECT 40 61 38 41 128 CONECT 41 42 40 CONECT 42 49 43 41 129 CONECT 43 44 42 CONECT 44 45 43 130 131 CONECT 45 47 44 46 132 CONECT 46 45 133 CONECT 47 49 45 48 134 CONECT 48 47 135 CONECT 49 42 47 50 136 CONECT 50 51 49 CONECT 51 59 52 50 137 CONECT 52 51 53 CONECT 53 52 55 54 138 CONECT 54 53 139 140 141 CONECT 55 57 53 56 142 CONECT 56 55 143 CONECT 57 58 55 59 144 CONECT 58 57 145 CONECT 59 57 51 60 146 CONECT 60 59 147 CONECT 61 32 40 62 148 CONECT 62 63 61 CONECT 63 72 64 62 149 CONECT 64 65 63 CONECT 65 68 64 66 150 CONECT 66 67 65 151 152 CONECT 67 66 153 CONECT 68 70 65 69 154 CONECT 69 68 155 CONECT 70 72 68 71 156 CONECT 71 70 157 CONECT 72 63 70 73 158 CONECT 73 72 159 CONECT 74 30 77 75 76 CONECT 75 74 160 161 162 CONECT 76 74 163 164 165 CONECT 77 74 26 78 166 CONECT 78 77 79 167 168 CONECT 79 78 80 169 170 CONECT 80 79 25 82 81 CONECT 81 80 171 172 173 CONECT 82 80 22 84 83 CONECT 83 82 174 175 176 CONECT 84 82 85 177 178 CONECT 85 84 14 86 179 CONECT 86 85 180 CONECT 87 1 CONECT 88 1 CONECT 89 1 CONECT 90 2 CONECT 91 4 CONECT 92 4 CONECT 93 4 CONECT 94 8 CONECT 95 9 CONECT 96 12 CONECT 97 12 CONECT 98 12 CONECT 99 15 CONECT 100 15 CONECT 101 16 CONECT 102 17 CONECT 103 18 CONECT 104 18 CONECT 105 20 CONECT 106 20 CONECT 107 20 CONECT 108 21 CONECT 109 21 CONECT 110 21 CONECT 111 23 CONECT 112 24 CONECT 113 24 CONECT 114 25 CONECT 115 27 CONECT 116 27 CONECT 117 27 CONECT 118 28 CONECT 119 28 CONECT 120 29 CONECT 121 29 CONECT 122 30 CONECT 123 32 CONECT 124 34 CONECT 125 37 CONECT 126 38 CONECT 127 39 CONECT 128 40 CONECT 129 42 CONECT 130 44 CONECT 131 44 CONECT 132 45 CONECT 133 46 CONECT 134 47 CONECT 135 48 CONECT 136 49 CONECT 137 51 CONECT 138 53 CONECT 139 54 CONECT 140 54 CONECT 141 54 CONECT 142 55 CONECT 143 56 CONECT 144 57 CONECT 145 58 CONECT 146 59 CONECT 147 60 CONECT 148 61 CONECT 149 63 CONECT 150 65 CONECT 151 66 CONECT 152 66 CONECT 153 67 CONECT 154 68 CONECT 155 69 CONECT 156 70 CONECT 157 71 CONECT 158 72 CONECT 159 73 CONECT 160 75 CONECT 161 75 CONECT 162 75 CONECT 163 76 CONECT 164 76 CONECT 165 76 CONECT 166 77 CONECT 167 78 CONECT 168 78 CONECT 169 79 CONECT 170 79 CONECT 171 81 CONECT 172 81 CONECT 173 81 CONECT 174 83 CONECT 175 83 CONECT 176 83 CONECT 177 84 CONECT 178 84 CONECT 179 85 CONECT 180 86 MASTER 0 0 0 0 0 0 0 0 180 0 376 0 END SMILES for NP0032818 (floratheasaponin G)[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])(OC(=O)C([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] INCHI for NP0032818 (floratheasaponin G)InChI=1S/C60H94O26/c1-12-24(2)50(76)86-47-48(79-26(4)63)60(23-62)28(19-55(47,5)6)27-13-14-32-57(9)17-16-34(56(7,8)31(57)15-18-58(32,10)59(27,11)20-33(60)65)81-54-46(85-52-41(72)39(70)37(68)30(21-61)80-52)43(42(73)44(83-54)49(74)75)82-53-45(36(67)29(64)22-77-53)84-51-40(71)38(69)35(66)25(3)78-51/h12-13,25,28-48,51-54,61-62,64-73H,14-23H2,1-11H3,(H,74,75)/b24-12+/t25-,28-,29-,30+,31-,32+,33+,34-,35-,36-,37-,38+,39-,40+,41+,42-,43-,44-,45+,46+,47-,48-,51-,52-,53-,54+,57-,58+,59+,60-/m0/s1 3D Structure for NP0032818 (floratheasaponin G) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H94O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1231.3728 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1230.60333 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-(acetyloxy)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2E)-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,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-(acetyloxy)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2E)-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,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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])(OC(=O)C([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H94O26/c1-12-24(2)50(76)86-47-48(79-26(4)63)60(23-62)28(19-55(47,5)6)27-13-14-32-57(9)17-16-34(56(7,8)31(57)15-18-58(32,10)59(27,11)20-33(60)65)81-54-46(85-52-41(72)39(70)37(68)30(21-61)80-52)43(42(73)44(83-54)49(74)75)82-53-45(36(67)29(64)22-77-53)84-51-40(71)38(69)35(66)25(3)78-51/h12-13,25,28-48,51-54,61-62,64-73H,14-23H2,1-11H3,(H,74,75)/b24-12+/t25-,28-,29-,30+,31-,32+,33+,34-,35-,36-,37-,38+,39-,40+,41+,42-,43-,44-,45+,46+,47-,48-,51-,52-,53-,54+,57-,58+,59+,60-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QECHAIXWDZISOO-QMWWLFFJSA-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 | FDB001813 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00030275 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 17588724 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16655412 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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