Showing NP-Card for sanchakasaponin F (NP0041365)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 23:17:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:15:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0041365 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | sanchakasaponin F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Yuchasaponin A 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. sanchakasaponin F is found in Camellia japonica and Camellia oleifera. It was first documented in 2021 (PMID: 34125202). Based on a literature review a significant number of articles have been published on Yuchasaponin A (PMID: 34122252) (PMID: 34100190) (PMID: 34098671) (PMID: 34098168). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0041365 (sanchakasaponin F)
Mrv1652306212101173D
192200 0 0 0 0 999 V2000
-6.7874 12.1822 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1891 10.8194 1.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1298 9.8413 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6940 9.9082 -1.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4599 8.5670 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1039 8.3170 1.6622 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3233 7.7512 -0.5530 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7488 6.4345 -0.3367 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8996 5.4072 -0.2871 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7123 5.6721 0.8863 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9089 6.2830 0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4203 6.5475 -0.3682 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5782 6.5575 2.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0578 6.7742 1.9023 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8570 6.6156 3.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3459 6.9125 4.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4822 3.8926 -0.2845 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.2617 4.7007 -1.3903 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.7561 -1.8630 -1.4202 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.8932 -8.3454 -0.9068 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8675 -7.0548 -2.7644 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3600 -7.0007 -0.0440 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9934 -8.2388 0.3244 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3652 -5.8604 0.1258 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.1179 -6.0465 1.7584 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2280 -7.4639 1.8029 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4750 -7.9900 2.2847 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1642 -8.9737 3.4258 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6966 -8.2867 4.5927 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5192 -6.9195 2.6433 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.5019 -5.4045 3.1052 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4022 -3.9667 2.9908 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6830 -3.3443 4.0610 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.2970 -1.4271 4.4411 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8598 -1.8446 4.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6586 -1.6235 5.9250 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2539 -0.4854 6.6881 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1681 -1.8322 6.0498 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.5577 -4.2051 6.1934 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7687 -4.5158 -0.2963 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.3119 1.6746 0.6645 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2001 6.4354 0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5086 5.5837 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7768 6.4660 3.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0041365 (sanchakasaponin F)
RDKit 3D
192200 0 0 0 0 0 0 0 0999 V2000
-6.7874 12.1822 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1891 10.8194 1.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1298 9.8413 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6940 9.9082 -1.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4599 8.5670 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2169 -4.0760 0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6595 -2.6508 1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6950 -0.4187 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8790 0.5099 -1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3713 0.3278 0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5169 0.5938 -1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2508 1.9547 0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
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52 53 1 0
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25 20 1 0
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3 4 1 0
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35 66 1 0
82 79 1 0
29 31 1 0
31 32 1 0
32 33 1 0
33 79 1 0
33 34 1 0
66 43 1 0
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43 41 1 0
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36 35 1 0
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14102 1 0
14103 1 0
14104 1 0
M END
3D SDF for NP0041365 (sanchakasaponin F)
Mrv1652306212101173D
192200 0 0 0 0 999 V2000
-6.7874 12.1822 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1891 10.8194 1.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1298 9.8413 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6940 9.9082 -1.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4599 8.5670 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1039 8.3170 1.6622 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3233 7.7512 -0.5530 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7488 6.4345 -0.3367 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8996 5.4072 -0.2871 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7123 5.6721 0.8863 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9089 6.2830 0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4203 6.5475 -0.3682 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5782 6.5575 2.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0578 6.7742 1.9023 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8570 6.6156 3.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3459 6.9125 4.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4822 3.8926 -0.2845 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8038 3.1392 -0.6510 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6709 1.7407 -0.8098 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3755 3.6265 -1.3480 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2617 4.7007 -1.3903 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7670 6.1517 -1.5009 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4035 6.3970 -2.8870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5563 7.1051 -1.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7369 2.2278 -1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4290 1.6144 -2.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7525 0.2812 -2.5966 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2831 -0.3665 -1.2722 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7561 -1.8630 -1.4202 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8290 -2.8237 -1.9939 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5567 -1.8611 -2.4150 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2706 -3.1435 -2.4107 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7765 -3.5086 -1.0139 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4730 -4.7605 -1.0789 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8284 -4.6736 -1.5068 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1232 -5.8617 -2.2593 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9173 -7.0824 -1.5138 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.8932 -8.3454 -0.9068 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.3600 -7.0007 -0.0440 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9934 -8.2388 0.3244 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3652 -5.8604 0.1258 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7415 -5.7354 1.5145 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1179 -6.0465 1.7584 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2280 -7.4639 1.8029 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4750 -7.9900 2.2847 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1642 -8.9737 3.4258 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6966 -8.2867 4.5927 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5192 -6.9195 2.6433 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6672 -7.4884 3.2730 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9475 -5.7623 3.4755 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0292 -6.0619 4.8855 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5019 -5.4045 3.1052 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4022 -3.9667 2.9908 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6830 -3.3443 4.0610 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1949 -2.1049 3.5440 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2970 -1.4271 4.4411 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8598 -1.8446 4.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6586 -1.6235 5.9250 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2539 -0.4854 6.6881 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1681 -1.8322 6.0498 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5161 -1.9338 7.4400 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6040 -3.0894 5.2810 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5577 -4.2051 6.1934 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7687 -4.5158 -0.2963 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9002 -3.6861 -0.6279 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9153 -2.4543 0.0972 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9595 -1.5710 -0.4794 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9382 -0.2795 0.1557 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8202 0.5574 -0.4822 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5396 0.0423 -0.1098 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2984 0.4094 -0.0008 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3119 1.6746 0.6645 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3908 -0.4744 0.5998 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6702 0.1326 0.3512 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3470 -1.8827 0.0122 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3152 -2.6911 0.7117 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3776 -3.6247 0.0348 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2095 -4.9076 -0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2922 -3.7724 1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2277 -2.3034 -0.0065 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3490 -2.2113 1.0472 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8342 -0.7670 1.2074 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3007 -0.0697 -0.1039 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6927 -0.6815 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4034 1.5739 0.0741 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0098 2.1515 0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4719 1.9605 1.1634 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9320 1.7683 2.4895 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9995 3.4183 1.1101 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9967 4.2949 1.6323 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1356 12.4109 -0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6347 12.2845 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0412 12.9370 1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7525 10.6355 2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3635 9.0611 -1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8879 9.8838 -2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2798 10.8113 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2001 6.4354 0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5086 5.5837 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2639 7.7170 1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5674 6.8049 2.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5182 5.9595 1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7768 6.4660 3.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1802 6.0439 5.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7819 7.7548 4.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4046 7.1734 4.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2308 3.5287 -1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5575 3.2954 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2550 1.5799 -1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8843 3.6943 -2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6342 4.6355 -0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5899 4.4892 -2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6898 7.4465 -3.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2992 5.7922 -3.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6957 6.1535 -3.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8582 8.1536 -1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8149 6.8989 -2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0564 6.9941 -0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6536 2.1073 -3.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4481 -0.3643 -3.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8861 0.4224 -3.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3713 0.1822 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3930 -3.6295 -2.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5254 -2.3261 -2.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4256 -3.3134 -1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1176 -1.0278 -2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9134 -1.6851 -3.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1204 -3.0063 -3.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2870 -3.9812 -2.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4705 -2.7286 -0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9650 -3.8377 -2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5109 -7.8436 -2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4671 -6.3824 -3.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5133 -6.8681 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5225 -8.0586 1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2564 -6.0842 -0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7399 -5.6307 0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8844 -8.5971 1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3746 -9.6659 3.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0509 -9.5505 3.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2793 -8.9724 5.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8662 -6.4878 1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7211 -7.1058 4.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6037 -4.8934 3.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5437 -6.9157 5.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8091 -5.7717 3.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8229 -3.9714 4.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3775 -0.3619 4.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7061 -2.9117 4.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1483 -1.2771 4.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6269 -1.6794 3.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1332 -2.4867 6.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7824 -0.5241 7.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6852 -0.9480 5.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5661 -2.8978 7.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6507 -2.9732 4.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2068 -4.8662 5.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2169 -4.0760 0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6595 -2.6508 1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6950 -0.4187 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8790 0.5099 -1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8584 1.6065 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3713 0.3278 0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5169 0.5938 -1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2508 1.9547 0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2953 -0.5075 1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3305 -0.5704 0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6784 -1.8564 -1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9068 -2.9651 1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6203 -5.8023 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0842 -4.9289 0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5550 -5.0318 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9969 -4.6113 1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8488 -2.8681 1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4401 -3.9674 2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5069 -1.5246 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9849 -2.5292 2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1873 -2.8732 0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0059 -0.2267 1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6435 -0.7585 1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4248 -0.5200 0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6561 -1.7643 -0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1139 -0.2920 -1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0629 3.1945 0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5648 1.6382 1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2806 2.1254 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3384 1.3058 1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6932 1.6633 3.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8269 3.4870 1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5778 3.8045 2.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
52 53 1 0 0 0 0
54 55 1 0 0 0 0
5 3 1 0 0 0 0
60 58 1 0 0 0 0
3 2 2 0 0 0 0
58 57 1 0 0 0 0
89 91 1 0 0 0 0
91 17 1 0 0 0 0
20 17 1 0 0 0 0
29 28 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
28 85 1 0 0 0 0
20 21 1 0 0 0 0
17 9 1 0 0 0 0
9 8 1 0 0 0 0
8 22 1 0 0 0 0
22 21 1 0 0 0 0
22 23 1 6 0 0 0
87 88 1 1 0 0 0
28 27 1 0 0 0 0
85 86 1 6 0 0 0
85 87 1 0 0 0 0
17 18 1 6 0 0 0
25 26 2 0 0 0 0
25 87 1 0 0 0 0
26 27 1 0 0 0 0
29 30 1 6 0 0 0
25 20 1 0 0 0 0
87 89 1 0 0 0 0
2 1 1 0 0 0 0
22 24 1 0 0 0 0
82 29 1 0 0 0 0
57 56 1 0 0 0 0
3 4 1 0 0 0 0
56 64 1 0 0 0 0
5 7 1 0 0 0 0
35 66 1 0 0 0 0
82 79 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 79 1 0 0 0 0
33 34 1 0 0 0 0
66 43 1 0 0 0 0
79 80 1 6 0 0 0
43 41 1 0 0 0 0
79 81 1 0 0 0 0
41 37 1 0 0 0 0
91 92 1 0 0 0 0
37 36 1 0 0 0 0
38 39 2 0 0 0 0
36 35 1 0 0 0 0
41 42 1 0 0 0 0
43 44 1 0 0 0 0
66 67 1 0 0 0 0
56 55 1 0 0 0 0
38 40 1 0 0 0 0
58 59 1 0 0 0 0
60 61 1 0 0 0 0
68 77 1 0 0 0 0
77 75 1 0 0 0 0
75 73 1 0 0 0 0
73 70 1 0 0 0 0
70 69 1 0 0 0 0
69 68 1 0 0 0 0
73 74 1 0 0 0 0
75 76 1 0 0 0 0
77 78 1 0 0 0 0
62 63 1 0 0 0 0
71 72 1 0 0 0 0
18 19 1 0 0 0 0
8 7 1 0 0 0 0
64 62 1 0 0 0 0
9 10 1 0 0 0 0
5 6 2 0 0 0 0
10 11 1 0 0 0 0
62 60 1 0 0 0 0
11 13 1 0 0 0 0
54 45 1 0 0 0 0
11 12 2 0 0 0 0
54 52 1 0 0 0 0
47 48 1 0 0 0 0
50 52 1 0 0 0 0
48 49 1 0 0 0 0
50 47 1 0 0 0 0
89 90 1 0 0 0 0
47 46 1 0 0 0 0
13 15 2 0 0 0 0
46 45 1 0 0 0 0
15 16 1 0 0 0 0
50 51 1 0 0 0 0
13 14 1 0 0 0 0
64 65 1 0 0 0 0
45 44 1 0 0 0 0
37 38 1 0 0 0 0
35 34 1 0 0 0 0
70 71 1 0 0 0 0
68 67 1 0 0 0 0
65159 1 0 0 0 0
64158 1 6 0 0 0
58150 1 6 0 0 0
59151 1 0 0 0 0
59152 1 0 0 0 0
59153 1 0 0 0 0
56149 1 1 0 0 0
60154 1 1 0 0 0
61155 1 0 0 0 0
62156 1 6 0 0 0
63157 1 0 0 0 0
2 96 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
1 95 1 0 0 0 0
4 97 1 0 0 0 0
4 98 1 0 0 0 0
4 99 1 0 0 0 0
51145 1 0 0 0 0
45139 1 6 0 0 0
50144 1 6 0 0 0
52146 1 1 0 0 0
53147 1 0 0 0 0
54148 1 1 0 0 0
47140 1 6 0 0 0
35133 1 6 0 0 0
41136 1 1 0 0 0
42137 1 0 0 0 0
43138 1 6 0 0 0
66160 1 1 0 0 0
37134 1 6 0 0 0
40135 1 0 0 0 0
83179 1 0 0 0 0
83180 1 0 0 0 0
84181 1 0 0 0 0
84182 1 0 0 0 0
28124 1 1 0 0 0
26121 1 0 0 0 0
27122 1 0 0 0 0
27123 1 0 0 0 0
30125 1 0 0 0 0
30126 1 0 0 0 0
30127 1 0 0 0 0
89189 1 1 0 0 0
91191 1 1 0 0 0
20112 1 6 0 0 0
9101 1 6 0 0 0
8100 1 1 0 0 0
21113 1 0 0 0 0
21114 1 0 0 0 0
23115 1 0 0 0 0
23116 1 0 0 0 0
23117 1 0 0 0 0
88186 1 0 0 0 0
88187 1 0 0 0 0
88188 1 0 0 0 0
86183 1 0 0 0 0
86184 1 0 0 0 0
86185 1 0 0 0 0
18109 1 0 0 0 0
18110 1 0 0 0 0
24118 1 0 0 0 0
24119 1 0 0 0 0
24120 1 0 0 0 0
82178 1 1 0 0 0
31128 1 0 0 0 0
31129 1 0 0 0 0
32130 1 0 0 0 0
32131 1 0 0 0 0
33132 1 1 0 0 0
80172 1 0 0 0 0
80173 1 0 0 0 0
80174 1 0 0 0 0
81175 1 0 0 0 0
81176 1 0 0 0 0
81177 1 0 0 0 0
92192 1 0 0 0 0
74167 1 0 0 0 0
68161 1 1 0 0 0
73166 1 6 0 0 0
75168 1 1 0 0 0
76169 1 0 0 0 0
77170 1 6 0 0 0
78171 1 0 0 0 0
71163 1 0 0 0 0
71164 1 0 0 0 0
70162 1 1 0 0 0
72165 1 0 0 0 0
19111 1 0 0 0 0
48141 1 0 0 0 0
48142 1 0 0 0 0
49143 1 0 0 0 0
90190 1 0 0 0 0
15105 1 0 0 0 0
16106 1 0 0 0 0
16107 1 0 0 0 0
16108 1 0 0 0 0
14102 1 0 0 0 0
14103 1 0 0 0 0
14104 1 0 0 0 0
M END
> <DATABASE_ID>
NP0041365
> <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@@]4([H])C([H])([H])C([H])=C5[C@]6([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(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]6(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]5(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([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])O[C@]([H])(C([H])([H])O[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/C64H100O28/c1-13-25(3)53(81)91-50-51(92-54(82)26(4)14-2)64(24-67)29(21-59(50,6)7)28-15-16-33-61(10)19-18-34(60(8,9)32(61)17-20-62(33,11)63(28,12)48(77)49(64)78)86-58-47(90-56-42(75)39(72)36(69)30(22-65)84-56)44(43(76)45(88-58)52(79)80)87-57-46(40(73)37(70)31(23-66)85-57)89-55-41(74)38(71)35(68)27(5)83-55/h13-15,27,29-51,55-58,65-78H,16-24H2,1-12H3,(H,79,80)/b25-13+,26-14+/t27-,29-,30+,31+,32-,33+,34-,35-,36+,37-,38+,39-,40-,41+,42+,43-,44-,45-,46+,47+,48-,49+,50-,51-,55-,56-,57-,58+,61-,62+,63-,64-/m0/s1
> <INCHI_KEY>
MWOHZWYDIQDYSO-CAMGZPBRSA-N
> <FORMULA>
C64H100O28
> <MOLECULAR_WEIGHT>
1317.476
> <EXACT_MASS>
1316.64011258
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
192
> <JCHEM_AVERAGE_POLARIZABILITY>
137.80288669364683
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis({[(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,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-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,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.53
> <JCHEM_LOGP>
0.5324716410000014
> <ALOGPS_LOGS>
-3.15
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.909688014160446
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.281554840085085
> <JCHEM_PKA_STRONGEST_BASIC>
-3.676506702989543
> <JCHEM_POLAR_SURFACE_AREA>
446.9600000000001
> <JCHEM_REFRACTIVITY>
314.76449999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.24e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis({[(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,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-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,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0041365 (sanchakasaponin F)
RDKit 3D
192200 0 0 0 0 0 0 0 0999 V2000
-6.7874 12.1822 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1891 10.8194 1.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1298 9.8413 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6940 9.9082 -1.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4599 8.5670 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1039 8.3170 1.6622 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3233 7.7512 -0.5530 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7488 6.4345 -0.3367 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0041365 (sanchakasaponin F)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -6.787 12.182 0.894 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.189 10.819 1.032 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.130 9.841 0.105 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.694 9.908 -1.283 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.460 8.567 0.521 0.00 0.00 C+0 HETATM 6 O UNK 0 -5.104 8.317 1.662 0.00 0.00 O+0 HETATM 7 O UNK 0 -5.323 7.751 -0.553 0.00 0.00 O+0 HETATM 8 C UNK 0 -4.749 6.434 -0.337 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.900 5.407 -0.287 0.00 0.00 C+0 HETATM 10 O UNK 0 -6.712 5.672 0.886 0.00 0.00 O+0 HETATM 11 C UNK 0 -7.909 6.283 0.710 0.00 0.00 C+0 HETATM 12 O UNK 0 -8.420 6.548 -0.368 0.00 0.00 O+0 HETATM 13 C UNK 0 -8.578 6.558 2.020 0.00 0.00 C+0 HETATM 14 C UNK 0 -10.058 6.774 1.902 0.00 0.00 C+0 HETATM 15 C UNK 0 -7.857 6.616 3.158 0.00 0.00 C+0 HETATM 16 C UNK 0 -8.346 6.912 4.539 0.00 0.00 C+0 HETATM 17 C UNK 0 -5.482 3.893 -0.285 0.00 0.00 C+0 HETATM 18 C UNK 0 -6.804 3.139 -0.651 0.00 0.00 C+0 HETATM 19 O UNK 0 -6.671 1.741 -0.810 0.00 0.00 O+0 HETATM 20 C UNK 0 -4.375 3.627 -1.348 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.262 4.701 -1.390 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.767 6.152 -1.501 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.404 6.397 -2.887 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.556 7.105 -1.384 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.737 2.228 -1.290 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.429 1.614 -2.451 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.753 0.281 -2.597 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.283 -0.367 -1.272 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.756 -1.863 -1.420 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.829 -2.824 -1.994 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.557 -1.861 -2.415 0.00 0.00 C+0 HETATM 32 C UNK 0 0.271 -3.143 -2.411 0.00 0.00 C+0 HETATM 33 C UNK 0 0.777 -3.509 -1.014 0.00 0.00 C+0 HETATM 34 O UNK 0 1.473 -4.761 -1.079 0.00 0.00 O+0 HETATM 35 C UNK 0 2.828 -4.674 -1.507 0.00 0.00 C+0 HETATM 36 O UNK 0 3.123 -5.862 -2.259 0.00 0.00 O+0 HETATM 37 C UNK 0 2.917 -7.082 -1.514 0.00 0.00 C+0 HETATM 38 C UNK 0 1.464 -7.563 -1.651 0.00 0.00 C+0 HETATM 39 O UNK 0 0.893 -8.345 -0.907 0.00 0.00 O+0 HETATM 40 O UNK 0 0.868 -7.055 -2.764 0.00 0.00 O+0 HETATM 41 C UNK 0 3.360 -7.001 -0.044 0.00 0.00 C+0 HETATM 42 O UNK 0 3.993 -8.239 0.324 0.00 0.00 O+0 HETATM 43 C UNK 0 4.365 -5.860 0.126 0.00 0.00 C+0 HETATM 44 O UNK 0 4.742 -5.735 1.515 0.00 0.00 O+0 HETATM 45 C UNK 0 6.118 -6.046 1.758 0.00 0.00 C+0 HETATM 46 O UNK 0 6.228 -7.464 1.803 0.00 0.00 O+0 HETATM 47 C UNK 0 7.475 -7.990 2.285 0.00 0.00 C+0 HETATM 48 C UNK 0 7.164 -8.974 3.426 0.00 0.00 C+0 HETATM 49 O UNK 0 6.697 -8.287 4.593 0.00 0.00 O+0 HETATM 50 C UNK 0 8.519 -6.920 2.643 0.00 0.00 C+0 HETATM 51 O UNK 0 9.667 -7.488 3.273 0.00 0.00 O+0 HETATM 52 C UNK 0 7.947 -5.762 3.475 0.00 0.00 C+0 HETATM 53 O UNK 0 8.029 -6.062 4.886 0.00 0.00 O+0 HETATM 54 C UNK 0 6.502 -5.404 3.105 0.00 0.00 C+0 HETATM 55 O UNK 0 6.402 -3.967 2.991 0.00 0.00 O+0 HETATM 56 C UNK 0 5.683 -3.344 4.061 0.00 0.00 C+0 HETATM 57 O UNK 0 5.195 -2.105 3.544 0.00 0.00 O+0 HETATM 58 C UNK 0 4.297 -1.427 4.441 0.00 0.00 C+0 HETATM 59 C UNK 0 2.860 -1.845 4.144 0.00 0.00 C+0 HETATM 60 C UNK 0 4.659 -1.624 5.925 0.00 0.00 C+0 HETATM 61 O UNK 0 4.254 -0.485 6.688 0.00 0.00 O+0 HETATM 62 C UNK 0 6.168 -1.832 6.050 0.00 0.00 C+0 HETATM 63 O UNK 0 6.516 -1.934 7.440 0.00 0.00 O+0 HETATM 64 C UNK 0 6.604 -3.089 5.281 0.00 0.00 C+0 HETATM 65 O UNK 0 6.558 -4.205 6.193 0.00 0.00 O+0 HETATM 66 C UNK 0 3.769 -4.516 -0.296 0.00 0.00 C+0 HETATM 67 O UNK 0 4.900 -3.686 -0.628 0.00 0.00 O+0 HETATM 68 C UNK 0 4.915 -2.454 0.097 0.00 0.00 C+0 HETATM 69 O UNK 0 3.959 -1.571 -0.479 0.00 0.00 O+0 HETATM 70 C UNK 0 3.938 -0.280 0.156 0.00 0.00 C+0 HETATM 71 C UNK 0 2.820 0.557 -0.482 0.00 0.00 C+0 HETATM 72 O UNK 0 1.540 0.042 -0.110 0.00 0.00 O+0 HETATM 73 C UNK 0 5.298 0.409 -0.001 0.00 0.00 C+0 HETATM 74 O UNK 0 5.312 1.675 0.665 0.00 0.00 O+0 HETATM 75 C UNK 0 6.391 -0.474 0.600 0.00 0.00 C+0 HETATM 76 O UNK 0 7.670 0.133 0.351 0.00 0.00 O+0 HETATM 77 C UNK 0 6.347 -1.883 0.012 0.00 0.00 C+0 HETATM 78 O UNK 0 7.315 -2.691 0.712 0.00 0.00 O+0 HETATM 79 C UNK 0 -0.378 -3.625 0.035 0.00 0.00 C+0 HETATM 80 C UNK 0 -1.210 -4.908 -0.170 0.00 0.00 C+0 HETATM 81 C UNK 0 0.292 -3.772 1.431 0.00 0.00 C+0 HETATM 82 C UNK 0 -1.228 -2.303 -0.007 0.00 0.00 C+0 HETATM 83 C UNK 0 -2.349 -2.211 1.047 0.00 0.00 C+0 HETATM 84 C UNK 0 -2.834 -0.767 1.207 0.00 0.00 C+0 HETATM 85 C UNK 0 -3.301 -0.070 -0.104 0.00 0.00 C+0 HETATM 86 C UNK 0 -4.693 -0.682 -0.446 0.00 0.00 C+0 HETATM 87 C UNK 0 -3.403 1.574 0.074 0.00 0.00 C+0 HETATM 88 C UNK 0 -2.010 2.151 0.494 0.00 0.00 C+0 HETATM 89 C UNK 0 -4.472 1.960 1.163 0.00 0.00 C+0 HETATM 90 O UNK 0 -3.932 1.768 2.490 0.00 0.00 O+0 HETATM 91 C UNK 0 -5.000 3.418 1.110 0.00 0.00 C+0 HETATM 92 O UNK 0 -3.997 4.295 1.632 0.00 0.00 O+0 HETATM 93 H UNK 0 -7.136 12.411 -0.115 0.00 0.00 H+0 HETATM 94 H UNK 0 -7.635 12.284 1.579 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.041 12.937 1.162 0.00 0.00 H+0 HETATM 96 H UNK 0 -5.753 10.636 2.015 0.00 0.00 H+0 HETATM 97 H UNK 0 -7.364 9.061 -1.468 0.00 0.00 H+0 HETATM 98 H UNK 0 -5.888 9.884 -2.024 0.00 0.00 H+0 HETATM 99 H UNK 0 -7.280 10.811 -1.467 0.00 0.00 H+0 HETATM 100 H UNK 0 -4.200 6.435 0.610 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.509 5.584 -1.183 0.00 0.00 H+0 HETATM 102 H UNK 0 -10.264 7.717 1.385 0.00 0.00 H+0 HETATM 103 H UNK 0 -10.567 6.805 2.868 0.00 0.00 H+0 HETATM 104 H UNK 0 -10.518 5.960 1.332 0.00 0.00 H+0 HETATM 105 H UNK 0 -6.777 6.466 3.111 0.00 0.00 H+0 HETATM 106 H UNK 0 -8.180 6.044 5.184 0.00 0.00 H+0 HETATM 107 H UNK 0 -7.782 7.755 4.953 0.00 0.00 H+0 HETATM 108 H UNK 0 -9.405 7.173 4.585 0.00 0.00 H+0 HETATM 109 H UNK 0 -7.231 3.529 -1.583 0.00 0.00 H+0 HETATM 110 H UNK 0 -7.558 3.295 0.129 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.255 1.580 -1.676 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.884 3.694 -2.321 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.634 4.636 -0.500 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.590 4.489 -2.234 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.690 7.447 -3.018 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.299 5.792 -3.052 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.696 6.154 -3.688 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.858 8.154 -1.483 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.815 6.899 -2.164 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.056 6.994 -0.415 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.654 2.107 -3.396 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.448 -0.364 -3.138 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.886 0.422 -3.254 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.371 0.182 -1.003 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.393 -3.630 -2.590 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.525 -2.326 -2.671 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.426 -3.313 -1.223 0.00 0.00 H+0 HETATM 128 H UNK 0 0.118 -1.028 -2.181 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.913 -1.685 -3.438 0.00 0.00 H+0 HETATM 130 H UNK 0 1.120 -3.006 -3.090 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.287 -3.981 -2.843 0.00 0.00 H+0 HETATM 132 H UNK 0 1.470 -2.729 -0.675 0.00 0.00 H+0 HETATM 133 H UNK 0 2.965 -3.838 -2.200 0.00 0.00 H+0 HETATM 134 H UNK 0 3.511 -7.844 -2.036 0.00 0.00 H+0 HETATM 135 H UNK 0 1.467 -6.382 -3.157 0.00 0.00 H+0 HETATM 136 H UNK 0 2.513 -6.868 0.639 0.00 0.00 H+0 HETATM 137 H UNK 0 4.523 -8.059 1.129 0.00 0.00 H+0 HETATM 138 H UNK 0 5.256 -6.084 -0.478 0.00 0.00 H+0 HETATM 139 H UNK 0 6.740 -5.631 0.955 0.00 0.00 H+0 HETATM 140 H UNK 0 7.884 -8.597 1.467 0.00 0.00 H+0 HETATM 141 H UNK 0 6.375 -9.666 3.113 0.00 0.00 H+0 HETATM 142 H UNK 0 8.051 -9.550 3.705 0.00 0.00 H+0 HETATM 143 H UNK 0 6.279 -8.972 5.152 0.00 0.00 H+0 HETATM 144 H UNK 0 8.866 -6.488 1.695 0.00 0.00 H+0 HETATM 145 H UNK 0 9.721 -7.106 4.172 0.00 0.00 H+0 HETATM 146 H UNK 0 8.604 -4.893 3.345 0.00 0.00 H+0 HETATM 147 H UNK 0 7.544 -6.916 5.007 0.00 0.00 H+0 HETATM 148 H UNK 0 5.809 -5.772 3.873 0.00 0.00 H+0 HETATM 149 H UNK 0 4.823 -3.971 4.326 0.00 0.00 H+0 HETATM 150 H UNK 0 4.378 -0.362 4.191 0.00 0.00 H+0 HETATM 151 H UNK 0 2.706 -2.912 4.335 0.00 0.00 H+0 HETATM 152 H UNK 0 2.148 -1.277 4.751 0.00 0.00 H+0 HETATM 153 H UNK 0 2.627 -1.679 3.087 0.00 0.00 H+0 HETATM 154 H UNK 0 4.133 -2.487 6.352 0.00 0.00 H+0 HETATM 155 H UNK 0 4.782 -0.524 7.512 0.00 0.00 H+0 HETATM 156 H UNK 0 6.685 -0.948 5.658 0.00 0.00 H+0 HETATM 157 H UNK 0 6.566 -2.898 7.620 0.00 0.00 H+0 HETATM 158 H UNK 0 7.651 -2.973 4.976 0.00 0.00 H+0 HETATM 159 H UNK 0 7.207 -4.866 5.860 0.00 0.00 H+0 HETATM 160 H UNK 0 3.217 -4.076 0.544 0.00 0.00 H+0 HETATM 161 H UNK 0 4.660 -2.651 1.143 0.00 0.00 H+0 HETATM 162 H UNK 0 3.695 -0.419 1.217 0.00 0.00 H+0 HETATM 163 H UNK 0 2.879 0.510 -1.574 0.00 0.00 H+0 HETATM 164 H UNK 0 2.858 1.607 -0.174 0.00 0.00 H+0 HETATM 165 H UNK 0 1.371 0.328 0.805 0.00 0.00 H+0 HETATM 166 H UNK 0 5.517 0.594 -1.060 0.00 0.00 H+0 HETATM 167 H UNK 0 6.251 1.955 0.663 0.00 0.00 H+0 HETATM 168 H UNK 0 6.295 -0.507 1.691 0.00 0.00 H+0 HETATM 169 H UNK 0 8.331 -0.570 0.518 0.00 0.00 H+0 HETATM 170 H UNK 0 6.678 -1.856 -1.033 0.00 0.00 H+0 HETATM 171 H UNK 0 6.907 -2.965 1.561 0.00 0.00 H+0 HETATM 172 H UNK 0 -0.620 -5.802 0.065 0.00 0.00 H+0 HETATM 173 H UNK 0 -2.084 -4.929 0.488 0.00 0.00 H+0 HETATM 174 H UNK 0 -1.555 -5.032 -1.196 0.00 0.00 H+0 HETATM 175 H UNK 0 0.997 -4.611 1.452 0.00 0.00 H+0 HETATM 176 H UNK 0 0.849 -2.868 1.700 0.00 0.00 H+0 HETATM 177 H UNK 0 -0.440 -3.967 2.220 0.00 0.00 H+0 HETATM 178 H UNK 0 -0.507 -1.525 0.287 0.00 0.00 H+0 HETATM 179 H UNK 0 -1.985 -2.529 2.029 0.00 0.00 H+0 HETATM 180 H UNK 0 -3.187 -2.873 0.817 0.00 0.00 H+0 HETATM 181 H UNK 0 -2.006 -0.227 1.669 0.00 0.00 H+0 HETATM 182 H UNK 0 -3.644 -0.759 1.948 0.00 0.00 H+0 HETATM 183 H UNK 0 -5.425 -0.520 0.349 0.00 0.00 H+0 HETATM 184 H UNK 0 -4.656 -1.764 -0.554 0.00 0.00 H+0 HETATM 185 H UNK 0 -5.114 -0.292 -1.374 0.00 0.00 H+0 HETATM 186 H UNK 0 -2.063 3.195 0.803 0.00 0.00 H+0 HETATM 187 H UNK 0 -1.565 1.638 1.347 0.00 0.00 H+0 HETATM 188 H UNK 0 -1.281 2.125 -0.323 0.00 0.00 H+0 HETATM 189 H UNK 0 -5.338 1.306 1.100 0.00 0.00 H+0 HETATM 190 H UNK 0 -4.693 1.663 3.089 0.00 0.00 H+0 HETATM 191 H UNK 0 -5.827 3.487 1.828 0.00 0.00 H+0 HETATM 192 H UNK 0 -3.578 3.805 2.369 0.00 0.00 H+0 CONECT 1 2 93 94 95 CONECT 2 3 1 96 CONECT 3 5 2 4 CONECT 4 3 97 98 99 CONECT 5 3 7 6 CONECT 6 5 CONECT 7 5 8 CONECT 8 9 22 7 100 CONECT 9 17 8 10 101 CONECT 10 9 11 CONECT 11 10 13 12 CONECT 12 11 CONECT 13 11 15 14 CONECT 14 13 102 103 104 CONECT 15 13 16 105 CONECT 16 15 106 107 108 CONECT 17 91 20 9 18 CONECT 18 17 19 109 110 CONECT 19 18 111 CONECT 20 17 21 25 112 CONECT 21 20 22 113 114 CONECT 22 8 21 23 24 CONECT 23 22 115 116 117 CONECT 24 22 118 119 120 CONECT 25 26 87 20 CONECT 26 25 27 121 CONECT 27 28 26 122 123 CONECT 28 29 85 27 124 CONECT 29 28 30 82 31 CONECT 30 29 125 126 127 CONECT 31 29 32 128 129 CONECT 32 31 33 130 131 CONECT 33 32 79 34 132 CONECT 34 33 35 CONECT 35 66 36 34 133 CONECT 36 37 35 CONECT 37 41 36 38 134 CONECT 38 39 40 37 CONECT 39 38 CONECT 40 38 135 CONECT 41 43 37 42 136 CONECT 42 41 137 CONECT 43 66 41 44 138 CONECT 44 43 45 CONECT 45 54 46 44 139 CONECT 46 47 45 CONECT 47 48 50 46 140 CONECT 48 47 49 141 142 CONECT 49 48 143 CONECT 50 52 47 51 144 CONECT 51 50 145 CONECT 52 53 54 50 146 CONECT 53 52 147 CONECT 54 55 45 52 148 CONECT 55 54 56 CONECT 56 57 64 55 149 CONECT 57 58 56 CONECT 58 60 57 59 150 CONECT 59 58 151 152 153 CONECT 60 58 61 62 154 CONECT 61 60 155 CONECT 62 63 64 60 156 CONECT 63 62 157 CONECT 64 56 62 65 158 CONECT 65 64 159 CONECT 66 35 43 67 160 CONECT 67 66 68 CONECT 68 77 69 67 161 CONECT 69 70 68 CONECT 70 73 69 71 162 CONECT 71 72 70 163 164 CONECT 72 71 165 CONECT 73 75 70 74 166 CONECT 74 73 167 CONECT 75 77 73 76 168 CONECT 76 75 169 CONECT 77 68 75 78 170 CONECT 78 77 171 CONECT 79 82 33 80 81 CONECT 80 79 172 173 174 CONECT 81 79 175 176 177 CONECT 82 83 29 79 178 CONECT 83 82 84 179 180 CONECT 84 83 85 181 182 CONECT 85 84 28 86 87 CONECT 86 85 183 184 185 CONECT 87 88 85 25 89 CONECT 88 87 186 187 188 CONECT 89 91 87 90 189 CONECT 90 89 190 CONECT 91 89 17 92 191 CONECT 92 91 192 CONECT 93 1 CONECT 94 1 CONECT 95 1 CONECT 96 2 CONECT 97 4 CONECT 98 4 CONECT 99 4 CONECT 100 8 CONECT 101 9 CONECT 102 14 CONECT 103 14 CONECT 104 14 CONECT 105 15 CONECT 106 16 CONECT 107 16 CONECT 108 16 CONECT 109 18 CONECT 110 18 CONECT 111 19 CONECT 112 20 CONECT 113 21 CONECT 114 21 CONECT 115 23 CONECT 116 23 CONECT 117 23 CONECT 118 24 CONECT 119 24 CONECT 120 24 CONECT 121 26 CONECT 122 27 CONECT 123 27 CONECT 124 28 CONECT 125 30 CONECT 126 30 CONECT 127 30 CONECT 128 31 CONECT 129 31 CONECT 130 32 CONECT 131 32 CONECT 132 33 CONECT 133 35 CONECT 134 37 CONECT 135 40 CONECT 136 41 CONECT 137 42 CONECT 138 43 CONECT 139 45 CONECT 140 47 CONECT 141 48 CONECT 142 48 CONECT 143 49 CONECT 144 50 CONECT 145 51 CONECT 146 52 CONECT 147 53 CONECT 148 54 CONECT 149 56 CONECT 150 58 CONECT 151 59 CONECT 152 59 CONECT 153 59 CONECT 154 60 CONECT 155 61 CONECT 156 62 CONECT 157 63 CONECT 158 64 CONECT 159 65 CONECT 160 66 CONECT 161 68 CONECT 162 70 CONECT 163 71 CONECT 164 71 CONECT 165 72 CONECT 166 73 CONECT 167 74 CONECT 168 75 CONECT 169 76 CONECT 170 77 CONECT 171 78 CONECT 172 80 CONECT 173 80 CONECT 174 80 CONECT 175 81 CONECT 176 81 CONECT 177 81 CONECT 178 82 CONECT 179 83 CONECT 180 83 CONECT 181 84 CONECT 182 84 CONECT 183 86 CONECT 184 86 CONECT 185 86 CONECT 186 88 CONECT 187 88 CONECT 188 88 CONECT 189 89 CONECT 190 90 CONECT 191 91 CONECT 192 92 MASTER 0 0 0 0 0 0 0 0 192 0 400 0 END SMILES for NP0041365 (sanchakasaponin F)[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@@]4([H])C([H])([H])C([H])=C5[C@]6([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(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]6(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]5(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([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])O[C@]([H])(C([H])([H])O[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 NP0041365 (sanchakasaponin F)InChI=1S/C64H100O28/c1-13-25(3)53(81)91-50-51(92-54(82)26(4)14-2)64(24-67)29(21-59(50,6)7)28-15-16-33-61(10)19-18-34(60(8,9)32(61)17-20-62(33,11)63(28,12)48(77)49(64)78)86-58-47(90-56-42(75)39(72)36(69)30(22-65)84-56)44(43(76)45(88-58)52(79)80)87-57-46(40(73)37(70)31(23-66)85-57)89-55-41(74)38(71)35(68)27(5)83-55/h13-15,27,29-51,55-58,65-78H,16-24H2,1-12H3,(H,79,80)/b25-13+,26-14+/t27-,29-,30+,31+,32-,33+,34-,35-,36+,37-,38+,39-,40-,41+,42+,43-,44-,45-,46+,47+,48-,49+,50-,51-,55-,56-,57-,58+,61-,62+,63-,64-/m0/s1 3D Structure for NP0041365 (sanchakasaponin F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C64H100O28 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1317.4760 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1316.64011 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis({[(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,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-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,5S,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,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis({[(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,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-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,5S,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@@]4([H])C([H])([H])C([H])=C5[C@]6([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(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]6(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]5(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([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])O[C@]([H])(C([H])([H])O[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/C64H100O28/c1-13-25(3)53(81)91-50-51(92-54(82)26(4)14-2)64(24-67)29(21-59(50,6)7)28-15-16-33-61(10)19-18-34(60(8,9)32(61)17-20-62(33,11)63(28,12)48(77)49(64)78)86-58-47(90-56-42(75)39(72)36(69)30(22-65)84-56)44(43(76)45(88-58)52(79)80)87-57-46(40(73)37(70)31(23-66)85-57)89-55-41(74)38(71)35(68)27(5)83-55/h13-15,27,29-51,55-58,65-78H,16-24H2,1-12H3,(H,79,80)/b25-13+,26-14+/t27-,29-,30+,31+,32-,33+,34-,35-,36+,37-,38+,39-,40-,41+,42+,43-,44-,45-,46+,47+,48-,49+,50-,51-,55-,56-,57-,58+,61-,62+,63-,64-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MWOHZWYDIQDYSO-CAMGZPBRSA-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 | 28524409 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 25232481 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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