Showing NP-Card for agrostemmoside B (NP0039259)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 21:44:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:12:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0039259 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | agrostemmoside B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Agrostemmoside B 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. agrostemmoside B is found in Agrostemma gracilis. agrostemmoside B was first documented in 2010 (Koz, O.,et al.). Based on a literature review very few articles have been published on Agrostemmoside B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0039259 (agrostemmoside B)
Mrv1652306202123443D
198208 0 0 0 0 999 V2000
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52151 1 0 0 0 0
50149 1 0 0 0 0
M END
3D MOL for NP0039259 (agrostemmoside B)
RDKit 3D
198208 0 0 0 0 0 0 0 0999 V2000
-2.7285 -4.4539 9.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6430 -5.6030 9.0591 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.5627 -1.7859 2.9263 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0665 -1.2331 1.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3926 0.1014 1.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8433 0.0346 1.1803 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4902 -0.6952 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2717 -0.7553 2.4205 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2616 -0.9044 2.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9611 0.3193 1.7817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3674 1.4193 1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2674 2.5596 0.7711 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5567 3.5597 1.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4299 4.7645 1.5133 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4709 5.7680 2.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8771 4.3265 1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7966 5.4512 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5720 4.4967 -0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7524 3.2267 -0.5350 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9749 2.2775 -1.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6722 1.2685 -1.7270 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3253 2.7221 -2.8433 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5347 1.9599 -4.0477 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2514 2.8357 -5.1509 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4300 2.1812 -6.4164 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3454 3.2171 -7.5525 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3590 4.2411 -7.5254 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6992 3.7272 -7.5389 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1076 3.4354 -6.2045 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7649 4.5037 -5.5017 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5017 4.3098 -4.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8063 2.9826 -3.5498 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1467 2.8280 -3.0728 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0714 2.9493 -4.1525 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4188 2.8127 -3.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6656 1.4176 -3.1570 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0083 1.2849 -2.6807 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6986 1.1411 -2.0027 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8465 -0.2359 -1.6149 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2476 1.4374 -2.4023 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4201 1.4006 -1.2264 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2773 5.8824 -5.9656 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8809 6.9422 -5.2159 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5714 6.0828 -7.4674 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5717 6.9672 -8.0062 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6193 4.7532 -8.2494 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0127 4.3934 -8.3850 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2620 3.0352 -8.7471 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1362 2.2328 -7.5859 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3249 0.8347 -7.8325 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0440 0.1091 -6.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7590 0.4956 -6.0106 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7497 0.5832 -8.3374 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9380 -0.7870 -8.6889 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0307 1.4659 -9.5605 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4128 1.3270 -9.9273 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7036 2.9331 -9.2726 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8826 3.6944 -10.4760 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.0782 6.6447 2.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4664 6.1237 2.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9427 3.6067 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3298 3.8577 2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4987 5.1870 0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8362 5.9017 0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4322 6.2803 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5831 1.6450 -4.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4186 1.7139 -6.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.7067 2.7879 -8.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8399 4.4109 -5.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0229 5.0567 -3.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4290 4.4382 -3.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3372 3.6082 -2.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0730 2.9858 -4.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6627 3.5925 -2.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5170 0.6598 -3.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5964 1.3045 -3.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9725 1.7318 -1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.8835 0.6531 -3.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5014 1.2619 -1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1978 5.9640 -5.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5835 7.7727 -5.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5232 6.6149 -7.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7185 6.4891 -7.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2354 4.9250 -9.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5511 2.7335 -9.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5780 0.5065 -8.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7809 0.3763 -5.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.8016 1.4735 -5.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.6029 4.6051 -10.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6844 -0.0161 -2.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
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18115 1 0
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44143 1 1
47146 1 6
48147 1 0
49148 1 1
51150 1 6
46144 1 0
46145 1 0
52151 1 0
50149 1 0
M END
3D SDF for NP0039259 (agrostemmoside B)
Mrv1652306202123443D
198208 0 0 0 0 999 V2000
-2.7285 -4.4539 9.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6430 -5.6030 9.0591 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5362 -5.0908 8.0624 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4485 -6.0688 7.5487 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7519 -7.0766 6.8146 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4494 -6.6901 5.4541 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1234 -5.8897 5.3465 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2101 -4.9076 4.3098 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7575 -3.6535 4.7333 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6475 -2.7857 5.3286 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5368 -2.4500 4.3274 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0256 -2.0854 2.8805 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7002 -3.2973 1.9743 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5627 -1.7859 2.9263 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0665 -1.2331 1.5783 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3926 0.1014 1.2595 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8433 0.0346 1.1803 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4902 -0.6952 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2717 -0.7553 2.4205 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2616 -0.9044 2.2962 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9611 0.3193 1.7817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3674 1.4193 1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2674 2.5596 0.7711 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5567 3.5597 1.9167 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4299 4.7645 1.5133 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4709 5.7680 2.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8771 4.3265 1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7966 5.4512 0.2918 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5720 4.4967 -0.8758 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7524 3.2267 -0.5350 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9749 2.2775 -1.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6722 1.2685 -1.7270 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3253 2.7221 -2.8433 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5347 1.9599 -4.0477 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2514 2.8357 -5.1509 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4300 2.1812 -6.4164 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3454 3.2171 -7.5525 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3590 4.2411 -7.5254 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6992 3.7272 -7.5389 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1076 3.4354 -6.2045 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7649 4.5037 -5.5017 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5017 4.3098 -4.0001 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8063 2.9826 -3.5498 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1467 2.8280 -3.0728 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0714 2.9493 -4.1525 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4188 2.8127 -3.7181 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6656 1.4176 -3.1570 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0083 1.2849 -2.6807 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6986 1.1411 -2.0027 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8465 -0.2359 -1.6149 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2476 1.4374 -2.4023 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4201 1.4006 -1.2264 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2773 5.8824 -5.9656 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8809 6.9422 -5.2159 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5714 6.0828 -7.4674 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5717 6.9672 -8.0062 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6193 4.7532 -8.2494 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0127 4.3934 -8.3850 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2620 3.0352 -8.7471 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1362 2.2328 -7.5859 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3249 0.8347 -7.8325 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0440 0.1091 -6.5121 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7590 0.4956 -6.0106 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7497 0.5832 -8.3374 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9380 -0.7870 -8.6889 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0307 1.4659 -9.5605 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4128 1.3270 -9.9273 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7036 2.9331 -9.2726 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8826 3.6944 -10.4760 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6309 1.0881 -6.5631 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5310 0.4252 -7.8254 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4233 0.0711 -5.4406 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4643 -0.9188 -5.5111 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4212 0.7400 -4.0640 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1061 -0.2880 -3.1095 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7466 3.5678 -0.3868 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5910 2.3206 -0.0973 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1708 1.5303 1.1778 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6448 2.3680 2.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4712 -2.9238 3.5410 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7392 -2.2398 4.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9832 -3.9327 2.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0210 -6.7697 5.0816 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0806 -7.3618 3.7826 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4874 -7.8305 3.4000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4512 -9.0734 2.6820 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3539 -7.9967 4.6478 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6724 -8.4254 4.2583 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2803 -6.7328 8.6656 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2048 -5.7939 9.2455 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3693 -7.2667 9.7679 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1773 -7.7143 10.8733 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4131 -6.1750 10.2580 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5453 -6.7611 11.2374 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2260 -4.0324 8.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9622 -4.7796 10.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3048 -3.6396 9.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0091 -6.3805 8.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1463 -5.5325 6.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2887 -6.1028 5.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8740 -5.4084 6.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4994 -3.8524 5.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0797 -1.8558 5.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1845 -3.2863 6.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8297 -3.2892 4.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9665 -1.6242 4.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6324 -3.3912 1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9743 -4.2430 2.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2285 -3.2813 1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6591 -0.9401 3.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9138 -1.9445 0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1456 -1.0498 1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8065 0.4925 0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7171 0.7937 2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4300 -0.6197 -0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7314 -1.7540 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0585 -0.2916 -0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4295 -0.0846 3.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6909 -1.1548 3.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5287 -1.7187 1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0492 0.2652 1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2420 2.1118 0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0351 3.0267 2.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6199 3.9511 2.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9000 5.3107 3.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0782 6.6447 2.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4664 6.1237 2.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9427 3.6067 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3298 3.8577 2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4987 5.1870 0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8362 5.9017 0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4322 6.2803 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0840 5.0508 -1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5507 4.2028 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5831 1.6450 -4.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4186 1.7139 -6.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6119 3.7465 -7.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3906 2.7327 -8.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7067 2.7879 -8.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8399 4.4109 -5.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0229 5.0567 -3.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4290 4.4382 -3.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3372 3.6082 -2.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0730 2.9858 -4.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6627 3.5925 -2.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5170 0.6598 -3.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5964 1.3045 -3.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9725 1.7318 -1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7911 -0.3420 -1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8835 0.6531 -3.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5014 1.2619 -1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1978 5.9640 -5.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5835 7.7727 -5.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5232 6.6149 -7.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7185 6.4891 -7.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2354 4.9250 -9.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5511 2.7335 -9.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5780 0.5065 -8.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7809 0.3763 -5.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0514 -0.9768 -6.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8016 1.4735 -5.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4787 0.8199 -7.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7972 -0.8203 -9.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4587 1.1075 -10.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5670 2.0140 -10.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4133 3.3360 -8.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6029 4.6051 -10.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6403 1.5124 -6.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0596 -0.3937 -7.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5132 -0.4796 -5.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3755 -1.4311 -4.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4373 1.0720 -3.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6844 -0.0161 -2.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8982 4.3124 0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1293 4.0346 -1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5390 1.6926 -0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6420 2.6255 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2682 1.9783 3.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7322 2.4381 2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3173 3.4076 2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4135 -2.9809 4.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4765 -1.5213 4.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3126 -1.7052 3.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6235 -3.4512 1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5881 -4.7146 2.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1725 -4.4289 1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7031 -6.6469 3.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3742 -8.1992 3.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9540 -7.1069 2.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9585 -9.7172 3.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9575 -8.8083 5.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5415 -9.0507 3.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8816 -7.5533 8.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5350 -6.2443 10.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8035 -8.1368 9.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5326 -7.9304 11.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9894 -5.3905 10.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0746 -6.0332 11.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
30 29 1 0 0 0 0
29 28 1 0 0 0 0
28 25 1 0 0 0 0
25 24 1 0 0 0 0
12 11 1 0 0 0 0
11 10 1 0 0 0 0
10 9 1 0 0 0 0
25 26 1 1 0 0 0
9 80 1 0 0 0 0
25 27 1 0 0 0 0
16 17 1 0 0 0 0
31 33 1 0 0 0 0
6 5 1 0 0 0 0
87 88 1 0 0 0 0
7 6 1 0 0 0 0
6 87 1 0 0 0 0
87 85 1 0 0 0 0
85 84 1 0 0 0 0
84 83 1 0 0 0 0
83 7 1 0 0 0 0
85 86 1 0 0 0 0
4 5 1 0 0 0 0
2 1 1 0 0 0 0
34 74 1 0 0 0 0
74 72 1 0 0 0 0
72 70 1 0 0 0 0
70 36 1 0 0 0 0
36 35 1 0 0 0 0
35 34 1 0 0 0 0
70 71 1 0 0 0 0
72 73 1 0 0 0 0
74 75 1 0 0 0 0
93 94 1 0 0 0 0
37 38 1 0 0 0 0
91 92 1 0 0 0 0
89 91 1 0 0 0 0
91 93 1 0 0 0 0
93 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 89 1 0 0 0 0
9 8 1 0 0 0 0
39 57 1 0 0 0 0
57 55 1 0 0 0 0
55 53 1 0 0 0 0
53 41 1 0 0 0 0
41 40 1 0 0 0 0
40 39 1 0 0 0 0
53 54 1 0 0 0 0
55 56 1 0 0 0 0
80 81 1 1 0 0 0
42 43 1 0 0 0 0
19 17 1 0 0 0 0
57 58 1 0 0 0 0
80 82 1 0 0 0 0
12 13 1 6 0 0 0
22 78 1 0 0 0 0
78 79 1 1 0 0 0
12 19 1 0 0 0 0
17 18 1 6 0 0 0
22 23 1 0 0 0 0
78 77 1 0 0 0 0
77 76 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
76 30 1 0 0 0 0
62 63 1 0 0 0 0
14 12 1 0 0 0 0
68 69 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
19 20 1 0 0 0 0
23 30 1 0 0 0 0
17 78 1 0 0 0 0
22 21 2 0 0 0 0
21 20 1 0 0 0 0
44 51 1 0 0 0 0
51 49 1 0 0 0 0
49 47 1 0 0 0 0
47 46 1 0 0 0 0
46 45 1 0 0 0 0
45 44 1 0 0 0 0
47 48 1 0 0 0 0
30 31 1 6 0 0 0
51 52 1 0 0 0 0
14 80 1 0 0 0 0
49 50 1 0 0 0 0
23 24 1 0 0 0 0
31 32 2 0 0 0 0
89 90 1 0 0 0 0
7 8 1 0 0 0 0
36 37 1 0 0 0 0
34 33 1 0 0 0 0
41 42 1 0 0 0 0
39 38 1 0 0 0 0
61 62 1 0 0 0 0
59 58 1 0 0 0 0
44 43 1 0 0 0 0
90194 1 0 0 0 0
89193 1 6 0 0 0
2 98 1 6 0 0 0
1 95 1 0 0 0 0
1 96 1 0 0 0 0
1 97 1 0 0 0 0
4 99 1 6 0 0 0
93197 1 1 0 0 0
94198 1 0 0 0 0
91195 1 6 0 0 0
92196 1 0 0 0 0
7101 1 1 0 0 0
85189 1 6 0 0 0
86190 1 0 0 0 0
87191 1 1 0 0 0
6100 1 6 0 0 0
84187 1 0 0 0 0
84188 1 0 0 0 0
15111 1 0 0 0 0
15112 1 0 0 0 0
16113 1 0 0 0 0
16114 1 0 0 0 0
19118 1 1 0 0 0
21121 1 0 0 0 0
20119 1 0 0 0 0
20120 1 0 0 0 0
79178 1 0 0 0 0
79179 1 0 0 0 0
79180 1 0 0 0 0
18115 1 0 0 0 0
18116 1 0 0 0 0
18117 1 0 0 0 0
14110 1 1 0 0 0
11105 1 0 0 0 0
11106 1 0 0 0 0
10103 1 0 0 0 0
10104 1 0 0 0 0
9102 1 1 0 0 0
81181 1 0 0 0 0
81182 1 0 0 0 0
81183 1 0 0 0 0
82184 1 0 0 0 0
82185 1 0 0 0 0
82186 1 0 0 0 0
13107 1 0 0 0 0
13108 1 0 0 0 0
13109 1 0 0 0 0
77176 1 0 0 0 0
77177 1 0 0 0 0
76174 1 0 0 0 0
76175 1 0 0 0 0
23122 1 6 0 0 0
29133 1 0 0 0 0
29134 1 0 0 0 0
28131 1 0 0 0 0
28132 1 0 0 0 0
24123 1 0 0 0 0
24124 1 0 0 0 0
26125 1 0 0 0 0
26126 1 0 0 0 0
26127 1 0 0 0 0
27128 1 0 0 0 0
27129 1 0 0 0 0
27130 1 0 0 0 0
88192 1 0 0 0 0
34135 1 6 0 0 0
70168 1 1 0 0 0
71169 1 0 0 0 0
72170 1 6 0 0 0
73171 1 0 0 0 0
74172 1 1 0 0 0
75173 1 0 0 0 0
37137 1 0 0 0 0
37138 1 0 0 0 0
36136 1 1 0 0 0
39139 1 6 0 0 0
53152 1 6 0 0 0
54153 1 0 0 0 0
55154 1 1 0 0 0
56155 1 0 0 0 0
57156 1 6 0 0 0
42141 1 0 0 0 0
42142 1 0 0 0 0
41140 1 1 0 0 0
59157 1 6 0 0 0
64162 1 1 0 0 0
65163 1 0 0 0 0
66164 1 6 0 0 0
67165 1 0 0 0 0
68166 1 1 0 0 0
62159 1 0 0 0 0
62160 1 0 0 0 0
61158 1 6 0 0 0
63161 1 0 0 0 0
69167 1 0 0 0 0
44143 1 1 0 0 0
47146 1 6 0 0 0
48147 1 0 0 0 0
49148 1 1 0 0 0
51150 1 6 0 0 0
46144 1 0 0 0 0
46145 1 0 0 0 0
52151 1 0 0 0 0
50149 1 0 0 0 0
M END
> <DATABASE_ID>
NP0039259
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC([H])([H])[C@@]3([H])O[C@@]([H])(OC(=O)[C@@]45C([H])([H])C([H])([H])[C@@]6(C(=C([H])C([H])([H])[C@]7([H])[C@@]8(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]9([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])O[C@]9([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]9([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]8([H])C([H])([H])C([H])([H])[C@@]67C([H])([H])[H])[C@]4([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C5([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C64H104O30/c1-25-36(68)42(74)47(79)53(87-25)92-50-38(70)29(67)22-84-57(50)91-35-12-13-61(6)33(60(35,4)5)11-14-63(8)34(61)10-9-26-27-19-59(2,3)15-17-64(27,18-16-62(26,63)7)58(82)94-55-49(81)44(76)40(72)31(89-55)24-86-56-51(93-54-48(80)43(75)39(71)30(20-65)88-54)45(77)41(73)32(90-56)23-85-52-46(78)37(69)28(66)21-83-52/h9,25,27-57,65-81H,10-24H2,1-8H3/t25-,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46+,47+,48+,49+,50+,51+,52-,53-,54-,55-,56+,57-,61-,62+,63+,64-/m0/s1
> <INCHI_KEY>
PYDVNGBLFNTGHD-GRSNHDRDSA-N
> <FORMULA>
C64H104O30
> <MOLECULAR_WEIGHT>
1353.506
> <EXACT_MASS>
1352.661241949
> <JCHEM_ACCEPTOR_COUNT>
29
> <JCHEM_ATOM_COUNT>
198
> <JCHEM_AVERAGE_POLARIZABILITY>
140.26807764142848
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
> <ALOGPS_LOGP>
0.50
> <JCHEM_LOGP>
-2.2198330376666666
> <ALOGPS_LOGS>
-2.88
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.073014787680465
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.672336267312776
> <JCHEM_PKA_STRONGEST_BASIC>
-3.678622842887333
> <JCHEM_POLAR_SURFACE_AREA>
471.7400000000002
> <JCHEM_REFRACTIVITY>
314.6534999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.78e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0039259 (agrostemmoside B)
RDKit 3D
198208 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0039259 (agrostemmoside B)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -2.728 -4.454 9.473 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.643 -5.603 9.059 0.00 0.00 C+0 HETATM 3 O UNK 0 -4.536 -5.091 8.062 0.00 0.00 O+0 HETATM 4 C UNK 0 -5.449 -6.069 7.549 0.00 0.00 C+0 HETATM 5 O UNK 0 -4.752 -7.077 6.815 0.00 0.00 O+0 HETATM 6 C UNK 0 -4.449 -6.690 5.454 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.123 -5.890 5.346 0.00 0.00 C+0 HETATM 8 O UNK 0 -3.210 -4.908 4.310 0.00 0.00 O+0 HETATM 9 C UNK 0 -3.757 -3.654 4.733 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.648 -2.786 5.329 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.537 -2.450 4.327 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.026 -2.085 2.881 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.700 -3.297 1.974 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.563 -1.786 2.926 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.066 -1.233 1.578 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.393 0.101 1.260 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.843 0.035 1.180 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.490 -0.695 -0.151 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.272 -0.755 2.421 0.00 0.00 C+0 HETATM 20 C UNK 0 0.262 -0.904 2.296 0.00 0.00 C+0 HETATM 21 C UNK 0 0.961 0.319 1.782 0.00 0.00 C+0 HETATM 22 C UNK 0 0.367 1.419 1.274 0.00 0.00 C+0 HETATM 23 C UNK 0 1.267 2.560 0.771 0.00 0.00 C+0 HETATM 24 C UNK 0 1.557 3.560 1.917 0.00 0.00 C+0 HETATM 25 C UNK 0 2.430 4.765 1.513 0.00 0.00 C+0 HETATM 26 C UNK 0 2.471 5.768 2.683 0.00 0.00 C+0 HETATM 27 C UNK 0 3.877 4.327 1.221 0.00 0.00 C+0 HETATM 28 C UNK 0 1.797 5.451 0.292 0.00 0.00 C+0 HETATM 29 C UNK 0 1.572 4.497 -0.876 0.00 0.00 C+0 HETATM 30 C UNK 0 0.752 3.227 -0.535 0.00 0.00 C+0 HETATM 31 C UNK 0 0.975 2.277 -1.734 0.00 0.00 C+0 HETATM 32 O UNK 0 1.672 1.268 -1.727 0.00 0.00 O+0 HETATM 33 O UNK 0 0.325 2.722 -2.843 0.00 0.00 O+0 HETATM 34 C UNK 0 0.535 1.960 -4.048 0.00 0.00 C+0 HETATM 35 O UNK 0 0.251 2.836 -5.151 0.00 0.00 O+0 HETATM 36 C UNK 0 0.430 2.181 -6.416 0.00 0.00 C+0 HETATM 37 C UNK 0 0.345 3.217 -7.553 0.00 0.00 C+0 HETATM 38 O UNK 0 1.359 4.241 -7.525 0.00 0.00 O+0 HETATM 39 C UNK 0 2.699 3.727 -7.539 0.00 0.00 C+0 HETATM 40 O UNK 0 3.108 3.435 -6.205 0.00 0.00 O+0 HETATM 41 C UNK 0 3.765 4.504 -5.502 0.00 0.00 C+0 HETATM 42 C UNK 0 3.502 4.310 -4.000 0.00 0.00 C+0 HETATM 43 O UNK 0 3.806 2.983 -3.550 0.00 0.00 O+0 HETATM 44 C UNK 0 5.147 2.828 -3.073 0.00 0.00 C+0 HETATM 45 O UNK 0 6.071 2.949 -4.152 0.00 0.00 O+0 HETATM 46 C UNK 0 7.419 2.813 -3.718 0.00 0.00 C+0 HETATM 47 C UNK 0 7.666 1.418 -3.157 0.00 0.00 C+0 HETATM 48 O UNK 0 9.008 1.285 -2.681 0.00 0.00 O+0 HETATM 49 C UNK 0 6.699 1.141 -2.003 0.00 0.00 C+0 HETATM 50 O UNK 0 6.846 -0.236 -1.615 0.00 0.00 O+0 HETATM 51 C UNK 0 5.248 1.437 -2.402 0.00 0.00 C+0 HETATM 52 O UNK 0 4.420 1.401 -1.226 0.00 0.00 O+0 HETATM 53 C UNK 0 3.277 5.882 -5.966 0.00 0.00 C+0 HETATM 54 O UNK 0 3.881 6.942 -5.216 0.00 0.00 O+0 HETATM 55 C UNK 0 3.571 6.083 -7.467 0.00 0.00 C+0 HETATM 56 O UNK 0 2.572 6.967 -8.006 0.00 0.00 O+0 HETATM 57 C UNK 0 3.619 4.753 -8.249 0.00 0.00 C+0 HETATM 58 O UNK 0 5.013 4.393 -8.385 0.00 0.00 O+0 HETATM 59 C UNK 0 5.262 3.035 -8.747 0.00 0.00 C+0 HETATM 60 O UNK 0 5.136 2.233 -7.586 0.00 0.00 O+0 HETATM 61 C UNK 0 5.325 0.835 -7.832 0.00 0.00 C+0 HETATM 62 C UNK 0 5.044 0.109 -6.512 0.00 0.00 C+0 HETATM 63 O UNK 0 3.759 0.496 -6.011 0.00 0.00 O+0 HETATM 64 C UNK 0 6.750 0.583 -8.337 0.00 0.00 C+0 HETATM 65 O UNK 0 6.938 -0.787 -8.689 0.00 0.00 O+0 HETATM 66 C UNK 0 7.031 1.466 -9.560 0.00 0.00 C+0 HETATM 67 O UNK 0 8.413 1.327 -9.927 0.00 0.00 O+0 HETATM 68 C UNK 0 6.704 2.933 -9.273 0.00 0.00 C+0 HETATM 69 O UNK 0 6.883 3.694 -10.476 0.00 0.00 O+0 HETATM 70 C UNK 0 -0.631 1.088 -6.563 0.00 0.00 C+0 HETATM 71 O UNK 0 -0.531 0.425 -7.825 0.00 0.00 O+0 HETATM 72 C UNK 0 -0.423 0.071 -5.441 0.00 0.00 C+0 HETATM 73 O UNK 0 -1.464 -0.919 -5.511 0.00 0.00 O+0 HETATM 74 C UNK 0 -0.421 0.740 -4.064 0.00 0.00 C+0 HETATM 75 O UNK 0 -0.106 -0.288 -3.110 0.00 0.00 O+0 HETATM 76 C UNK 0 -0.747 3.568 -0.387 0.00 0.00 C+0 HETATM 77 C UNK 0 -1.591 2.321 -0.097 0.00 0.00 C+0 HETATM 78 C UNK 0 -1.171 1.530 1.178 0.00 0.00 C+0 HETATM 79 C UNK 0 -1.645 2.368 2.405 0.00 0.00 C+0 HETATM 80 C UNK 0 -4.471 -2.924 3.541 0.00 0.00 C+0 HETATM 81 C UNK 0 -5.739 -2.240 4.133 0.00 0.00 C+0 HETATM 82 C UNK 0 -4.983 -3.933 2.490 0.00 0.00 C+0 HETATM 83 O UNK 0 -2.021 -6.770 5.082 0.00 0.00 O+0 HETATM 84 C UNK 0 -2.081 -7.362 3.783 0.00 0.00 C+0 HETATM 85 C UNK 0 -3.487 -7.830 3.400 0.00 0.00 C+0 HETATM 86 O UNK 0 -3.451 -9.073 2.682 0.00 0.00 O+0 HETATM 87 C UNK 0 -4.354 -7.997 4.648 0.00 0.00 C+0 HETATM 88 O UNK 0 -5.672 -8.425 4.258 0.00 0.00 O+0 HETATM 89 C UNK 0 -6.280 -6.733 8.666 0.00 0.00 C+0 HETATM 90 O UNK 0 -7.205 -5.794 9.245 0.00 0.00 O+0 HETATM 91 C UNK 0 -5.369 -7.267 9.768 0.00 0.00 C+0 HETATM 92 O UNK 0 -6.177 -7.714 10.873 0.00 0.00 O+0 HETATM 93 C UNK 0 -4.413 -6.175 10.258 0.00 0.00 C+0 HETATM 94 O UNK 0 -3.545 -6.761 11.237 0.00 0.00 O+0 HETATM 95 H UNK 0 -2.226 -4.032 8.596 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.962 -4.780 10.182 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.305 -3.640 9.925 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.009 -6.380 8.614 0.00 0.00 H+0 HETATM 99 H UNK 0 -6.146 -5.532 6.895 0.00 0.00 H+0 HETATM 100 H UNK 0 -5.289 -6.103 5.062 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.874 -5.408 6.292 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.499 -3.852 5.516 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.080 -1.856 5.719 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.184 -3.286 6.186 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.830 -3.289 4.285 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.967 -1.624 4.770 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.632 -3.391 1.766 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.974 -4.243 2.442 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.228 -3.281 1.022 0.00 0.00 H+0 HETATM 110 H UNK 0 -3.659 -0.940 3.627 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.914 -1.944 0.762 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.146 -1.050 1.621 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.807 0.493 0.322 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.717 0.794 2.039 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.430 -0.620 -0.405 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.731 -1.754 -0.134 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.059 -0.292 -0.996 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.430 -0.085 3.276 0.00 0.00 H+0 HETATM 119 H UNK 0 0.691 -1.155 3.272 0.00 0.00 H+0 HETATM 120 H UNK 0 0.529 -1.719 1.617 0.00 0.00 H+0 HETATM 121 H UNK 0 2.049 0.265 1.816 0.00 0.00 H+0 HETATM 122 H UNK 0 2.242 2.112 0.530 0.00 0.00 H+0 HETATM 123 H UNK 0 2.035 3.027 2.750 0.00 0.00 H+0 HETATM 124 H UNK 0 0.620 3.951 2.319 0.00 0.00 H+0 HETATM 125 H UNK 0 2.900 5.311 3.581 0.00 0.00 H+0 HETATM 126 H UNK 0 3.078 6.645 2.430 0.00 0.00 H+0 HETATM 127 H UNK 0 1.466 6.124 2.939 0.00 0.00 H+0 HETATM 128 H UNK 0 3.943 3.607 0.401 0.00 0.00 H+0 HETATM 129 H UNK 0 4.330 3.858 2.102 0.00 0.00 H+0 HETATM 130 H UNK 0 4.499 5.187 0.948 0.00 0.00 H+0 HETATM 131 H UNK 0 0.836 5.902 0.573 0.00 0.00 H+0 HETATM 132 H UNK 0 2.432 6.280 -0.045 0.00 0.00 H+0 HETATM 133 H UNK 0 1.084 5.051 -1.689 0.00 0.00 H+0 HETATM 134 H UNK 0 2.551 4.203 -1.273 0.00 0.00 H+0 HETATM 135 H UNK 0 1.583 1.645 -4.112 0.00 0.00 H+0 HETATM 136 H UNK 0 1.419 1.714 -6.444 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.612 3.747 -7.491 0.00 0.00 H+0 HETATM 138 H UNK 0 0.391 2.733 -8.534 0.00 0.00 H+0 HETATM 139 H UNK 0 2.707 2.788 -8.102 0.00 0.00 H+0 HETATM 140 H UNK 0 4.840 4.411 -5.685 0.00 0.00 H+0 HETATM 141 H UNK 0 4.023 5.057 -3.391 0.00 0.00 H+0 HETATM 142 H UNK 0 2.429 4.438 -3.821 0.00 0.00 H+0 HETATM 143 H UNK 0 5.337 3.608 -2.323 0.00 0.00 H+0 HETATM 144 H UNK 0 8.073 2.986 -4.580 0.00 0.00 H+0 HETATM 145 H UNK 0 7.663 3.592 -2.986 0.00 0.00 H+0 HETATM 146 H UNK 0 7.517 0.660 -3.936 0.00 0.00 H+0 HETATM 147 H UNK 0 9.596 1.305 -3.457 0.00 0.00 H+0 HETATM 148 H UNK 0 6.973 1.732 -1.119 0.00 0.00 H+0 HETATM 149 H UNK 0 7.791 -0.342 -1.394 0.00 0.00 H+0 HETATM 150 H UNK 0 4.883 0.653 -3.078 0.00 0.00 H+0 HETATM 151 H UNK 0 3.501 1.262 -1.543 0.00 0.00 H+0 HETATM 152 H UNK 0 2.198 5.964 -5.786 0.00 0.00 H+0 HETATM 153 H UNK 0 3.583 7.773 -5.636 0.00 0.00 H+0 HETATM 154 H UNK 0 4.523 6.615 -7.585 0.00 0.00 H+0 HETATM 155 H UNK 0 1.718 6.489 -7.964 0.00 0.00 H+0 HETATM 156 H UNK 0 3.235 4.925 -9.263 0.00 0.00 H+0 HETATM 157 H UNK 0 4.551 2.733 -9.528 0.00 0.00 H+0 HETATM 158 H UNK 0 4.578 0.506 -8.567 0.00 0.00 H+0 HETATM 159 H UNK 0 5.781 0.376 -5.748 0.00 0.00 H+0 HETATM 160 H UNK 0 5.051 -0.977 -6.643 0.00 0.00 H+0 HETATM 161 H UNK 0 3.802 1.474 -5.907 0.00 0.00 H+0 HETATM 162 H UNK 0 7.479 0.820 -7.552 0.00 0.00 H+0 HETATM 163 H UNK 0 7.797 -0.820 -9.157 0.00 0.00 H+0 HETATM 164 H UNK 0 6.459 1.107 -10.426 0.00 0.00 H+0 HETATM 165 H UNK 0 8.567 2.014 -10.608 0.00 0.00 H+0 HETATM 166 H UNK 0 7.413 3.336 -8.539 0.00 0.00 H+0 HETATM 167 H UNK 0 6.603 4.605 -10.255 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.640 1.512 -6.495 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.060 -0.394 -7.722 0.00 0.00 H+0 HETATM 170 H UNK 0 0.513 -0.480 -5.598 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.375 -1.431 -4.680 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.437 1.072 -3.818 0.00 0.00 H+0 HETATM 173 H UNK 0 0.684 -0.016 -2.595 0.00 0.00 H+0 HETATM 174 H UNK 0 -0.898 4.312 0.402 0.00 0.00 H+0 HETATM 175 H UNK 0 -1.129 4.035 -1.303 0.00 0.00 H+0 HETATM 176 H UNK 0 -1.539 1.693 -0.989 0.00 0.00 H+0 HETATM 177 H UNK 0 -2.642 2.626 -0.014 0.00 0.00 H+0 HETATM 178 H UNK 0 -1.268 1.978 3.355 0.00 0.00 H+0 HETATM 179 H UNK 0 -2.732 2.438 2.473 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.317 3.408 2.349 0.00 0.00 H+0 HETATM 181 H UNK 0 -6.414 -2.981 4.579 0.00 0.00 H+0 HETATM 182 H UNK 0 -5.476 -1.521 4.918 0.00 0.00 H+0 HETATM 183 H UNK 0 -6.313 -1.705 3.370 0.00 0.00 H+0 HETATM 184 H UNK 0 -5.624 -3.451 1.743 0.00 0.00 H+0 HETATM 185 H UNK 0 -5.588 -4.715 2.964 0.00 0.00 H+0 HETATM 186 H UNK 0 -4.173 -4.429 1.953 0.00 0.00 H+0 HETATM 187 H UNK 0 -1.703 -6.647 3.043 0.00 0.00 H+0 HETATM 188 H UNK 0 -1.374 -8.199 3.779 0.00 0.00 H+0 HETATM 189 H UNK 0 -3.954 -7.107 2.722 0.00 0.00 H+0 HETATM 190 H UNK 0 -2.958 -9.717 3.223 0.00 0.00 H+0 HETATM 191 H UNK 0 -3.958 -8.808 5.271 0.00 0.00 H+0 HETATM 192 H UNK 0 -5.542 -9.051 3.518 0.00 0.00 H+0 HETATM 193 H UNK 0 -6.882 -7.553 8.257 0.00 0.00 H+0 HETATM 194 H UNK 0 -7.535 -6.244 10.050 0.00 0.00 H+0 HETATM 195 H UNK 0 -4.803 -8.137 9.413 0.00 0.00 H+0 HETATM 196 H UNK 0 -5.533 -7.930 11.577 0.00 0.00 H+0 HETATM 197 H UNK 0 -4.989 -5.391 10.765 0.00 0.00 H+0 HETATM 198 H UNK 0 -3.075 -6.033 11.681 0.00 0.00 H+0 CONECT 1 2 95 96 97 CONECT 2 1 93 3 98 CONECT 3 2 4 CONECT 4 5 3 89 99 CONECT 5 6 4 CONECT 6 5 7 87 100 CONECT 7 6 83 8 101 CONECT 8 9 7 CONECT 9 10 80 8 102 CONECT 10 11 9 103 104 CONECT 11 12 10 105 106 CONECT 12 11 13 19 14 CONECT 13 12 107 108 109 CONECT 14 12 15 80 110 CONECT 15 14 16 111 112 CONECT 16 17 15 113 114 CONECT 17 16 19 18 78 CONECT 18 17 115 116 117 CONECT 19 17 12 20 118 CONECT 20 19 21 119 120 CONECT 21 22 20 121 CONECT 22 78 23 21 CONECT 23 22 30 24 122 CONECT 24 25 23 123 124 CONECT 25 28 24 26 27 CONECT 26 25 125 126 127 CONECT 27 25 128 129 130 CONECT 28 29 25 131 132 CONECT 29 30 28 133 134 CONECT 30 29 76 23 31 CONECT 31 33 30 32 CONECT 32 31 CONECT 33 31 34 CONECT 34 74 35 33 135 CONECT 35 36 34 CONECT 36 70 35 37 136 CONECT 37 38 36 137 138 CONECT 38 37 39 CONECT 39 57 40 38 139 CONECT 40 41 39 CONECT 41 53 40 42 140 CONECT 42 43 41 141 142 CONECT 43 42 44 CONECT 44 51 45 43 143 CONECT 45 46 44 CONECT 46 47 45 144 145 CONECT 47 49 46 48 146 CONECT 48 47 147 CONECT 49 51 47 50 148 CONECT 50 49 149 CONECT 51 44 49 52 150 CONECT 52 51 151 CONECT 53 55 41 54 152 CONECT 54 53 153 CONECT 55 57 53 56 154 CONECT 56 55 155 CONECT 57 39 55 58 156 CONECT 58 57 59 CONECT 59 68 60 58 157 CONECT 60 61 59 CONECT 61 64 60 62 158 CONECT 62 63 61 159 160 CONECT 63 62 161 CONECT 64 66 61 65 162 CONECT 65 64 163 CONECT 66 68 64 67 164 CONECT 67 66 165 CONECT 68 59 66 69 166 CONECT 69 68 167 CONECT 70 72 36 71 168 CONECT 71 70 169 CONECT 72 74 70 73 170 CONECT 73 72 171 CONECT 74 34 72 75 172 CONECT 75 74 173 CONECT 76 77 30 174 175 CONECT 77 78 76 176 177 CONECT 78 22 79 77 17 CONECT 79 78 178 179 180 CONECT 80 9 81 82 14 CONECT 81 80 181 182 183 CONECT 82 80 184 185 186 CONECT 83 84 7 CONECT 84 85 83 187 188 CONECT 85 87 84 86 189 CONECT 86 85 190 CONECT 87 88 6 85 191 CONECT 88 87 192 CONECT 89 91 4 90 193 CONECT 90 89 194 CONECT 91 92 89 93 195 CONECT 92 91 196 CONECT 93 94 91 2 197 CONECT 94 93 198 CONECT 95 1 CONECT 96 1 CONECT 97 1 CONECT 98 2 CONECT 99 4 CONECT 100 6 CONECT 101 7 CONECT 102 9 CONECT 103 10 CONECT 104 10 CONECT 105 11 CONECT 106 11 CONECT 107 13 CONECT 108 13 CONECT 109 13 CONECT 110 14 CONECT 111 15 CONECT 112 15 CONECT 113 16 CONECT 114 16 CONECT 115 18 CONECT 116 18 CONECT 117 18 CONECT 118 19 CONECT 119 20 CONECT 120 20 CONECT 121 21 CONECT 122 23 CONECT 123 24 CONECT 124 24 CONECT 125 26 CONECT 126 26 CONECT 127 26 CONECT 128 27 CONECT 129 27 CONECT 130 27 CONECT 131 28 CONECT 132 28 CONECT 133 29 CONECT 134 29 CONECT 135 34 CONECT 136 36 CONECT 137 37 CONECT 138 37 CONECT 139 39 CONECT 140 41 CONECT 141 42 CONECT 142 42 CONECT 143 44 CONECT 144 46 CONECT 145 46 CONECT 146 47 CONECT 147 48 CONECT 148 49 CONECT 149 50 CONECT 150 51 CONECT 151 52 CONECT 152 53 CONECT 153 54 CONECT 154 55 CONECT 155 56 CONECT 156 57 CONECT 157 59 CONECT 158 61 CONECT 159 62 CONECT 160 62 CONECT 161 63 CONECT 162 64 CONECT 163 65 CONECT 164 66 CONECT 165 67 CONECT 166 68 CONECT 167 69 CONECT 168 70 CONECT 169 71 CONECT 170 72 CONECT 171 73 CONECT 172 74 CONECT 173 75 CONECT 174 76 CONECT 175 76 CONECT 176 77 CONECT 177 77 CONECT 178 79 CONECT 179 79 CONECT 180 79 CONECT 181 81 CONECT 182 81 CONECT 183 81 CONECT 184 82 CONECT 185 82 CONECT 186 82 CONECT 187 84 CONECT 188 84 CONECT 189 85 CONECT 190 86 CONECT 191 87 CONECT 192 88 CONECT 193 89 CONECT 194 90 CONECT 195 91 CONECT 196 92 CONECT 197 93 CONECT 198 94 MASTER 0 0 0 0 0 0 0 0 198 0 416 0 END SMILES for NP0039259 (agrostemmoside B)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC([H])([H])[C@@]3([H])O[C@@]([H])(OC(=O)[C@@]45C([H])([H])C([H])([H])[C@@]6(C(=C([H])C([H])([H])[C@]7([H])[C@@]8(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]9([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])O[C@]9([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]9([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]8([H])C([H])([H])C([H])([H])[C@@]67C([H])([H])[H])[C@]4([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C5([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0039259 (agrostemmoside B)InChI=1S/C64H104O30/c1-25-36(68)42(74)47(79)53(87-25)92-50-38(70)29(67)22-84-57(50)91-35-12-13-61(6)33(60(35,4)5)11-14-63(8)34(61)10-9-26-27-19-59(2,3)15-17-64(27,18-16-62(26,63)7)58(82)94-55-49(81)44(76)40(72)31(89-55)24-86-56-51(93-54-48(80)43(75)39(71)30(20-65)88-54)45(77)41(73)32(90-56)23-85-52-46(78)37(69)28(66)21-83-52/h9,25,27-57,65-81H,10-24H2,1-8H3/t25-,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46+,47+,48+,49+,50+,51+,52-,53-,54-,55-,56+,57-,61-,62+,63+,64-/m0/s1 3D Structure for NP0039259 (agrostemmoside B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C64H104O30 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1353.5060 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1352.66124 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC([H])([H])[C@@]3([H])O[C@@]([H])(OC(=O)[C@@]45C([H])([H])C([H])([H])[C@@]6(C(=C([H])C([H])([H])[C@]7([H])[C@@]8(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]9([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])O[C@]9([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]9([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]8([H])C([H])([H])C([H])([H])[C@@]67C([H])([H])[H])[C@]4([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C5([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C64H104O30/c1-25-36(68)42(74)47(79)53(87-25)92-50-38(70)29(67)22-84-57(50)91-35-12-13-61(6)33(60(35,4)5)11-14-63(8)34(61)10-9-26-27-19-59(2,3)15-17-64(27,18-16-62(26,63)7)58(82)94-55-49(81)44(76)40(72)31(89-55)24-86-56-51(93-54-48(80)43(75)39(71)30(20-65)88-54)45(77)41(73)32(90-56)23-85-52-46(78)37(69)28(66)21-83-52/h9,25,27-57,65-81H,10-24H2,1-8H3/t25-,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46+,47+,48+,49+,50+,51+,52-,53-,54-,55-,56+,57-,61-,62+,63+,64-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PYDVNGBLFNTGHD-GRSNHDRDSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 101506940 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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