Showing metabocard for Capsicoside D (HMDB0040871)
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-12 02:28:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:56:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0040871 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Capsicoside D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Capsicoside D belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Capsicoside D is an extremely weak basic (essentially neutral) compound (based on its pKa). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0040871 (Capsicoside D)
Mrv0541 02241218002D
95105 0 0 0 0 999 V2000
4.3247 0.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5791 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0952 -1.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5791 -1.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0952 -2.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3115 -2.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5965 -2.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8816 -2.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8816 -1.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5965 -0.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3101 -1.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3952 -0.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8816 -3.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1679 -3.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4530 -3.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2619 -3.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2619 -2.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4530 -2.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1679 -2.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1667 -1.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9755 -3.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6905 -3.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4054 -3.8627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1204 -3.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8339 -3.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5489 -3.4517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9769 -2.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6905 -2.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4054 -2.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4040 -1.3893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3642 -1.5461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3642 -0.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5361 0.0860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1836 -0.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6689 -0.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4898 -0.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8252 -0.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9751 0.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7960 0.3553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2799 1.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9458 1.7771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4299 2.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0930 3.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5783 3.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4362 0.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0994 0.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5847 1.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2492 2.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7346 3.0254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4069 1.5185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1204 -2.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8339 -2.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8339 -1.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1190 -0.9769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1190 -0.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4054 0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4054 1.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1199 -2.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1199 -1.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8349 -0.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5499 -1.3879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8339 1.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8339 0.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5489 -0.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5489 -0.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4770 -1.5117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4064 -0.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4064 -0.1505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1199 0.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1199 1.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8363 1.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2639 0.2605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2625 1.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5475 1.7454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5475 2.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2639 2.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2625 3.8078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6923 2.9828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9788 2.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9774 1.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6909 1.3329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8336 -0.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5485 0.2605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2634 -0.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2634 -0.9769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9770 -1.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9784 -2.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6933 -2.6253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9784 1.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9798 0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6933 -0.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6920 -0.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4069 -1.3893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4069 0.2605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2 33 1 0 0 0 0
3 4 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 29 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 52 1 0 0 0 0
26 27 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 52 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
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37 38 1 0 0 0 0
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39 40 1 0 0 0 0
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88 89 1 0 0 0 0
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91 92 1 0 0 0 0
92 93 1 0 0 0 0
92 95 1 0 0 0 0
93 94 1 0 0 0 0
M END
3D MOL for HMDB0040871 (Capsicoside D)HMDB0040871
RDKit 3D
Capsicoside D
199209 0 0 0 0 0 0 0 0999 V2000
14.2320 -3.6793 -0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1462 -3.0602 -1.6809 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8903 -3.0072 -0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7633 -2.4410 -1.7018 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4755 -2.3935 -0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1176 -3.6848 -0.5841 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4907 -1.8371 -1.8075 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4070 -1.5805 -0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7235 -0.2791 -1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7489 0.4998 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4566 1.2028 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0180 1.9745 -0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5946 2.4844 -0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7251 1.3057 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2611 1.5411 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5936 0.1851 -0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7457 0.3316 -0.7205 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2151 -0.4589 -1.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8309 0.3371 -2.6924 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9257 1.0382 -2.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5011 2.5135 -2.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0784 2.9240 -3.5141 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5476 0.6700 -0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9354 0.9237 -1.1086 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3547 1.8894 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8550 2.9679 -0.8971 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1511 4.0701 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2896 4.8944 -0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8932 5.3109 -1.9998 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2089 3.8005 1.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9086 4.8073 1.9356 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8888 2.4621 1.6181 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2640 2.6361 1.6358 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7697 2.7914 2.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2452 4.1400 2.9489 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1894 4.3004 1.9437 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4851 3.5783 2.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4007 3.7331 1.2478 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1418 2.1107 2.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2124 1.4267 3.0294 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9103 1.9524 3.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6572 0.6204 3.5135 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3830 1.3637 0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3742 0.6744 0.1659 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2874 -0.6990 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0399 -1.2444 -0.9242 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0138 -1.8322 -1.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6751 -0.9248 -2.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2661 0.1953 -2.1712 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9572 -2.7613 -0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2963 -2.4611 -1.0654 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0881 -3.5355 -1.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6453 -3.2984 -2.6394 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7566 -2.5338 -2.7413 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4541 -1.1007 -2.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6486 -0.3803 -2.4542 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.8859 -3.1236 -1.9419 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.8935 -3.5402 -2.7775 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3573 -4.3475 -1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3185 -4.7761 -0.3265 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0987 -3.9630 -0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5288 -3.0034 0.4642 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6267 -2.7082 0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5943 -3.3282 1.3233 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5039 -1.2428 0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6741 -0.5605 0.7133 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3486 -0.7408 -0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0187 -0.7598 0.8339 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2637 -1.4624 -1.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6597 -2.4770 -0.5487 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7546 -0.2580 0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1938 -0.4787 1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0609 0.7278 1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8769 1.7145 2.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4727 0.2266 0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0215 -0.2069 2.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1835 -1.0777 1.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2786 -0.3875 1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1259 0.3480 2.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9617 -1.4732 0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4267 -1.4101 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9447 -0.1144 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6253 -1.7577 -2.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9073 -0.8934 -1.1859 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3994 0.3168 -1.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6743 0.4893 -1.0770 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6896 0.4153 0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4501 -0.8165 0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4488 -0.8690 2.1765 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3565 0.4828 0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5839 0.9893 2.2662 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4350 1.4900 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6322 2.7700 0.8595 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5817 1.5040 -1.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4053 1.6716 -1.8694 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9397 -4.7596 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2164 -3.6094 -1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1373 -3.2171 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0365 -3.8032 -2.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5999 -4.0791 -0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9921 -2.5516 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9917 -1.5091 -2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5846 -3.1895 -2.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3951 -3.7665 0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7330 -2.4696 -1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1288 0.2845 -2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6534 -0.5300 -1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4939 1.3302 -0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6948 1.9271 1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6850 2.8795 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1274 1.4127 -1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2766 3.0673 -1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6179 3.1593 0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0218 0.5081 -1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1337 1.9130 -1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8127 2.2049 0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0943 -0.5388 -1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3960 -1.0455 -2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6916 0.9253 -3.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3180 3.1709 -1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6565 2.6594 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.6057 2.3562 2.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9548 2.7166 3.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4286 5.3797 1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8164 3.8714 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9511 3.9277 3.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7201 2.8289 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9776 1.6879 1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0207 2.0255 2.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2615 2.3223 4.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8493 0.2683 4.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7731 0.6520 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4137 -0.9913 0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4051 -2.5421 -2.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4750 -1.5027 -3.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9240 -0.6915 -3.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2517 0.9776 -2.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7533 -3.8497 -1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4309 -4.4650 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0743 -2.5251 -3.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.7084 -0.6609 -3.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7465 0.2592 -1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2302 -2.3553 -1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6734 -3.9010 -2.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0874 -5.0853 -1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1651 -5.7199 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8368 -4.9314 0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6293 -3.3614 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6424 -3.1591 0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.3873 -1.3032 2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4159 -0.8251 1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1689 -0.2889 1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7009 -1.9130 -2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1087 -2.6323 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3169 0.5476 1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2148 -1.2077 1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2610 -0.7909 2.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5790 -1.2869 0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6382 2.4917 2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8644 1.1338 3.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8703 2.1655 2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4282 -0.7312 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2511 -0.8121 2.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3353 0.6739 2.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8240 -1.9850 1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6423 -1.4285 2.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2812 1.4184 1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0694 -0.1823 2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6081 0.4427 3.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7892 -2.4910 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0602 -1.7907 1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0138 -0.3254 -0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0230 0.7030 0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4444 0.1883 -1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5326 -1.8924 -2.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8572 -1.3520 -2.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4486 0.2658 -2.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3296 1.2850 0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0263 -1.7589 0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5029 -0.7898 0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3241 -1.2227 2.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8627 -0.4983 1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3445 0.3405 2.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3973 1.2136 0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3726 2.7469 1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2141 2.4050 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1091 2.6122 -1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
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25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
27 30 1 0
30 31 1 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
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37 38 1 0
37 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
32 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
47 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
54 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
50 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
23 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
16 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
73 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
78 80 1 0
80 81 1 0
81 82 1 0
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83 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
87 90 1 0
90 91 1 0
90 92 1 0
92 93 1 0
92 94 1 0
94 95 1 0
81 5 1 0
94 85 1 0
80 8 1 0
78 10 1 0
75 11 1 0
73 14 1 0
69 18 1 0
43 25 1 0
65 45 1 0
41 34 1 0
61 52 1 0
1 96 1 0
1 97 1 0
1 98 1 0
2 99 1 0
3100 1 0
3101 1 0
4102 1 0
4103 1 0
6104 1 0
8105 1 0
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10108 1 0
11109 1 0
12110 1 0
12111 1 0
13112 1 0
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16117 1 0
18118 1 0
20119 1 0
21120 1 0
21121 1 0
22122 1 0
23123 1 0
25124 1 0
27125 1 0
28126 1 0
28127 1 0
29128 1 0
30129 1 0
31130 1 0
32131 1 0
34132 1 0
36133 1 0
36134 1 0
37135 1 0
38136 1 0
39137 1 0
40138 1 0
41139 1 0
42140 1 0
43141 1 0
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47143 1 0
48144 1 0
48145 1 0
49146 1 0
50147 1 0
52148 1 0
54149 1 0
55150 1 0
55151 1 0
56152 1 0
57153 1 0
58154 1 0
59155 1 0
60156 1 0
61157 1 0
62158 1 0
63159 1 0
64160 1 0
65161 1 0
66162 1 0
67163 1 0
68164 1 0
69165 1 0
70166 1 0
71167 1 0
71168 1 0
72169 1 0
72170 1 0
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82184 1 0
82185 1 0
82186 1 0
83187 1 0
83188 1 0
85189 1 0
87190 1 0
88191 1 0
88192 1 0
89193 1 0
90194 1 0
91195 1 0
92196 1 0
93197 1 0
94198 1 0
95199 1 0
M END
3D SDF for HMDB0040871 (Capsicoside D)
Mrv0541 02241218002D
95105 0 0 0 0 999 V2000
4.3247 0.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5791 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0952 -1.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5791 -1.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0952 -2.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3115 -2.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5965 -2.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8816 -2.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8816 -1.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5965 -0.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3101 -1.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3952 -0.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8816 -3.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1679 -3.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4530 -3.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2619 -3.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2619 -2.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4530 -2.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1679 -2.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1667 -1.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9755 -3.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6905 -3.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4054 -3.8627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1204 -3.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8339 -3.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5489 -3.4517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9769 -2.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6905 -2.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4054 -2.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4040 -1.3893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3642 -1.5461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3642 -0.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5361 0.0860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1836 -0.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6689 -0.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4898 -0.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8252 -0.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9751 0.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7960 0.3553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2799 1.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9458 1.7771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4299 2.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0930 3.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5783 3.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4362 0.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0994 0.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5847 1.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2492 2.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7346 3.0254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4069 1.5185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1204 -2.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8339 -2.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8339 -1.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1190 -0.9769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1190 -0.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4054 0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4054 1.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1199 -2.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1199 -1.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8349 -0.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5499 -1.3879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8339 1.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8339 0.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5489 -0.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5489 -0.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4770 -1.5117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4064 -0.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4064 -0.1505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1199 0.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1199 1.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8363 1.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2639 0.2605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2625 1.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5475 1.7454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5475 2.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2639 2.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2625 3.8078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6923 2.9828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9788 2.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9774 1.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6909 1.3329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8336 -0.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5485 0.2605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2634 -0.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2634 -0.9769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9770 -1.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9784 -2.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6933 -2.6253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9784 1.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9798 0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6933 -0.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6920 -0.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4069 -1.3893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4069 0.2605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 33 1 0 0 0 0
3 4 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
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6 11 1 0 0 0 0
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7 13 1 0 0 0 0
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10 11 1 0 0 0 0
11 12 1 0 0 0 0
13 14 1 0 0 0 0
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15 20 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
22 23 1 0 0 0 0
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23 29 1 0 0 0 0
24 25 1 0 0 0 0
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70 83 1 0 0 0 0
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74 75 1 0 0 0 0
74 81 1 0 0 0 0
75 76 1 0 0 0 0
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88 89 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
92 95 1 0 0 0 0
93 94 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0040871
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C62H104O33/c1-22(20-83-54-46(78)41(73)38(70)31(15-63)86-54)7-12-62(82)23(2)36-30(95-62)14-28-26-6-5-24-13-25(8-10-60(24,3)27(26)9-11-61(28,36)4)85-56-48(80)43(75)51(35(19-67)89-56)92-59-53(52(40(72)33(17-65)88-59)93-55-45(77)37(69)29(68)21-84-55)94-58-49(81)44(76)50(34(18-66)90-58)91-57-47(79)42(74)39(71)32(16-64)87-57/h22-59,63-82H,5-21H2,1-4H3
> <INCHI_KEY>
LBLYBYTZXWQUGX-UHFFFAOYSA-N
> <FORMULA>
C62H104O33
> <MOLECULAR_WEIGHT>
1377.4694
> <EXACT_MASS>
1376.645985854
> <JCHEM_ACCEPTOR_COUNT>
33
> <JCHEM_AVERAGE_POLARIZABILITY>
143.8371658596176
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[6-({2-[(4,5-dihydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl}oxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-1.45
> <JCHEM_LOGP>
-5.823497568999999
> <ALOGPS_LOGS>
-2.29
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.833792043228142
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.424161694382313
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6854852972736474
> <JCHEM_POLAR_SURFACE_AREA>
524.5900000000003
> <JCHEM_REFRACTIVITY>
311.4432999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.00e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{[6-({2-[(4,5-dihydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl}oxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0040871 (Capsicoside D)HMDB0040871
RDKit 3D
Capsicoside D
199209 0 0 0 0 0 0 0 0999 V2000
14.2320 -3.6793 -0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1462 -3.0602 -1.6809 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8903 -3.0072 -0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7633 -2.4410 -1.7018 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4755 -2.3935 -0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1176 -3.6848 -0.5841 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4907 -1.8371 -1.8075 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4070 -1.5805 -0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7235 -0.2791 -1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7489 0.4998 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4566 1.2028 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0180 1.9745 -0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5946 2.4844 -0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7251 1.3057 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2611 1.5411 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5936 0.1851 -0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7457 0.3316 -0.7205 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2151 -0.4589 -1.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8309 0.3371 -2.6924 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9257 1.0382 -2.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5011 2.5135 -2.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0784 2.9240 -3.5141 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5476 0.6700 -0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9354 0.9237 -1.1086 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3547 1.8894 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8550 2.9679 -0.8971 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1511 4.0701 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2896 4.8944 -0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8932 5.3109 -1.9998 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2089 3.8005 1.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9086 4.8073 1.9356 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8888 2.4621 1.6181 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2640 2.6361 1.6358 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7697 2.7914 2.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2452 4.1400 2.9489 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1894 4.3004 1.9437 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4851 3.5783 2.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4007 3.7331 1.2478 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1418 2.1107 2.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2124 1.4267 3.0294 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9103 1.9524 3.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6572 0.6204 3.5135 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3830 1.3637 0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3742 0.6744 0.1659 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2874 -0.6990 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0399 -1.2444 -0.9242 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0138 -1.8322 -1.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6751 -0.9248 -2.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2661 0.1953 -2.1712 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9572 -2.7613 -0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2963 -2.4611 -1.0654 O 0 0 0 0 0 0 0 0 0 0 0 0
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-13.3573 -4.3475 -1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
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-12.0987 -3.9630 -0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5288 -3.0034 0.4642 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6267 -2.7082 0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.5039 -1.2428 0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6741 -0.5605 0.7133 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3486 -0.7408 -0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0187 -0.7598 0.8339 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2637 -1.4624 -1.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6597 -2.4770 -0.5487 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7546 -0.2580 0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1938 -0.4787 1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0609 0.7278 1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8769 1.7145 2.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4727 0.2266 0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0215 -0.2069 2.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1835 -1.0777 1.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2786 -0.3875 1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1259 0.3480 2.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9617 -1.4732 0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4267 -1.4101 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9447 -0.1144 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6253 -1.7577 -2.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9073 -0.8934 -1.1859 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3994 0.3168 -1.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6743 0.4893 -1.0770 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6896 0.4153 0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4501 -0.8165 0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4488 -0.8690 2.1765 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3565 0.4828 0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5839 0.9893 2.2662 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4350 1.4900 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6322 2.7700 0.8595 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5817 1.5040 -1.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4053 1.6716 -1.8694 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9397 -4.7596 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2164 -3.6094 -1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1373 -3.2171 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0365 -3.8032 -2.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5999 -4.0791 -0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9921 -2.5516 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9917 -1.5091 -2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5846 -3.1895 -2.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3951 -3.7665 0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7330 -2.4696 -1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1288 0.2845 -2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6534 -0.5300 -1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4939 1.3302 -0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6948 1.9271 1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6850 2.8795 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1274 1.4127 -1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2766 3.0673 -1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6179 3.1593 0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0218 0.5081 -1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1337 1.9130 -1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8127 2.2049 0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0943 -0.5388 -1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3960 -1.0455 -2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6916 0.9253 -3.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3180 3.1709 -1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6565 2.6594 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9059 3.8926 -3.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1765 1.3740 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4852 2.2290 0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2420 4.7634 -0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3633 5.8105 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2599 4.4006 -0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9165 5.5429 -1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1922 3.7993 1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3295 5.5793 2.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6057 2.3562 2.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9548 2.7166 3.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4286 5.3797 1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8164 3.8714 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9511 3.9277 3.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7201 2.8289 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9776 1.6879 1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0207 2.0255 2.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2615 2.3223 4.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8493 0.2683 4.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7731 0.6520 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4137 -0.9913 0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4051 -2.5421 -2.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4750 -1.5027 -3.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9240 -0.6915 -3.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2517 0.9776 -2.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7533 -3.8497 -1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4309 -4.4650 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0743 -2.5251 -3.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.7084 -0.6609 -3.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7465 0.2592 -1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
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-15.6734 -3.9010 -2.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0874 -5.0853 -1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1651 -5.7199 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8703 2.1655 2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.6081 0.4427 3.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.0602 -1.7907 1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
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95199 1 0
M END
PDB for HMDB0040871 (Capsicoside D)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 8.073 0.594 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 8.548 -0.871 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 7.644 -2.116 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 8.548 -3.363 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 7.644 -4.608 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 6.181 -4.133 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 4.847 -4.903 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 3.512 -4.133 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 3.512 -2.591 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 4.847 -1.821 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 6.179 -2.593 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 6.338 -1.064 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 4.844 -6.441 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 3.512 -7.210 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 2.180 -6.443 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 0.846 -7.213 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.489 -6.443 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.489 -4.901 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 0.846 -4.131 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 2.180 -4.903 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 2.178 -3.361 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 -1.821 -7.213 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 -3.156 -6.441 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 -4.490 -7.210 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 -5.825 -6.443 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -7.157 -7.213 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -8.491 -6.443 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 -1.824 -4.133 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -3.156 -4.903 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.490 -4.133 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -4.487 -2.593 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 10.013 -2.886 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 10.013 -1.346 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 10.334 0.161 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 11.543 -1.505 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 12.449 -0.258 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 13.981 -0.422 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 14.607 -1.828 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 14.887 0.822 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 16.419 0.663 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 17.322 1.908 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 16.699 3.317 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 17.602 4.562 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 16.974 5.968 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 17.879 7.213 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 19.481 0.340 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 18.852 1.749 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 19.758 2.994 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 19.132 4.398 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 20.038 5.647 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 21.293 2.835 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -5.825 -4.903 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -7.157 -4.133 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -7.157 -2.593 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -5.822 -1.824 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -5.822 -0.281 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -4.490 0.489 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 -4.490 2.026 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 -13.290 -4.131 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 -13.290 -2.593 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -14.625 -1.821 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -15.960 -2.591 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -7.157 2.026 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 -7.157 0.486 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -8.491 -0.284 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -8.491 -1.821 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 -10.224 -2.822 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 -11.959 -1.824 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 -11.959 -0.281 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 -13.290 0.486 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -13.290 2.026 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 -14.628 2.799 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 -9.826 0.486 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 -9.823 2.488 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 -8.489 3.258 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 -8.489 4.798 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -9.826 5.571 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 -9.823 7.108 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 -12.492 5.568 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 -11.160 4.801 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -11.158 3.258 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 -12.490 2.488 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 -14.623 -0.284 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 -15.957 0.486 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 -17.292 -0.284 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 -17.292 -1.824 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 -18.624 -2.593 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 -18.626 -4.131 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 -19.961 -4.901 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 -18.626 2.026 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 -18.629 0.489 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 -19.961 -0.281 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 -19.958 -1.824 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 -21.293 -2.593 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 -21.293 0.486 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 33 CONECT 3 2 4 11 CONECT 4 3 5 32 CONECT 5 4 6 CONECT 6 5 7 11 CONECT 7 6 8 13 CONECT 8 7 9 20 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 3 6 10 12 CONECT 12 11 CONECT 13 7 14 CONECT 14 13 15 CONECT 15 14 16 20 CONECT 16 15 17 CONECT 17 16 18 22 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 8 15 19 21 CONECT 21 20 CONECT 22 17 23 CONECT 23 22 24 29 CONECT 24 23 25 CONECT 25 24 26 52 CONECT 26 25 27 CONECT 27 26 CONECT 28 29 CONECT 29 23 28 30 CONECT 30 29 31 52 CONECT 31 30 CONECT 32 4 33 CONECT 33 2 32 34 35 CONECT 34 33 CONECT 35 33 36 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 CONECT 40 39 41 CONECT 41 40 42 47 CONECT 42 41 43 CONECT 43 42 44 49 CONECT 44 43 45 CONECT 45 44 CONECT 46 47 CONECT 47 41 46 48 CONECT 48 47 49 51 CONECT 49 43 48 50 CONECT 50 49 CONECT 51 48 CONECT 52 25 30 53 CONECT 53 52 54 CONECT 54 53 55 66 CONECT 55 54 56 CONECT 56 55 57 64 CONECT 57 56 58 CONECT 58 57 CONECT 59 60 CONECT 60 59 61 68 CONECT 61 60 62 83 CONECT 62 61 CONECT 63 64 CONECT 64 56 63 65 CONECT 65 64 66 73 CONECT 66 54 65 67 CONECT 67 66 68 CONECT 68 60 67 69 CONECT 69 68 70 CONECT 70 69 71 83 CONECT 71 70 72 CONECT 72 71 CONECT 73 65 74 CONECT 74 73 75 81 CONECT 75 74 76 CONECT 76 75 77 CONECT 77 76 78 80 CONECT 78 77 CONECT 79 80 CONECT 80 77 79 81 CONECT 81 74 80 82 CONECT 82 81 CONECT 83 61 70 84 CONECT 84 83 85 CONECT 85 84 86 91 CONECT 86 85 87 CONECT 87 86 88 93 CONECT 88 87 89 CONECT 89 88 CONECT 90 91 CONECT 91 85 90 92 CONECT 92 91 93 95 CONECT 93 87 92 94 CONECT 94 93 CONECT 95 92 MASTER 0 0 0 0 0 0 0 0 95 0 210 0 END 3D PDB for HMDB0040871 (Capsicoside D)COMPND HMDB0040871 HETATM 1 C1 UNL 1 14.232 -3.679 -0.785 1.00 0.00 C HETATM 2 C2 UNL 1 13.146 -3.060 -1.681 1.00 0.00 C HETATM 3 C3 UNL 1 11.890 -3.007 -0.907 1.00 0.00 C HETATM 4 C4 UNL 1 10.763 -2.441 -1.702 1.00 0.00 C HETATM 5 C5 UNL 1 9.475 -2.393 -0.964 1.00 0.00 C HETATM 6 O1 UNL 1 9.118 -3.685 -0.584 1.00 0.00 O HETATM 7 O2 UNL 1 8.491 -1.837 -1.807 1.00 0.00 O HETATM 8 C6 UNL 1 7.407 -1.580 -0.962 1.00 0.00 C HETATM 9 C7 UNL 1 6.724 -0.279 -1.211 1.00 0.00 C HETATM 10 C8 UNL 1 6.749 0.500 0.089 1.00 0.00 C HETATM 11 C9 UNL 1 5.457 1.203 0.390 1.00 0.00 C HETATM 12 C10 UNL 1 5.018 1.974 -0.803 1.00 0.00 C HETATM 13 C11 UNL 1 3.595 2.484 -0.618 1.00 0.00 C HETATM 14 C12 UNL 1 2.725 1.306 -0.337 1.00 0.00 C HETATM 15 C13 UNL 1 1.261 1.541 -0.555 1.00 0.00 C HETATM 16 C14 UNL 1 0.594 0.185 -0.486 1.00 0.00 C HETATM 17 O3 UNL 1 -0.746 0.332 -0.721 1.00 0.00 O HETATM 18 C15 UNL 1 -1.215 -0.459 -1.760 1.00 0.00 C HETATM 19 O4 UNL 1 -1.831 0.337 -2.692 1.00 0.00 O HETATM 20 C16 UNL 1 -2.926 1.038 -2.288 1.00 0.00 C HETATM 21 C17 UNL 1 -2.501 2.513 -2.237 1.00 0.00 C HETATM 22 O5 UNL 1 -2.078 2.924 -3.514 1.00 0.00 O HETATM 23 C18 UNL 1 -3.548 0.670 -0.992 1.00 0.00 C HETATM 24 O6 UNL 1 -4.935 0.924 -1.109 1.00 0.00 O HETATM 25 C19 UNL 1 -5.355 1.889 -0.235 1.00 0.00 C HETATM 26 O7 UNL 1 -5.855 2.968 -0.897 1.00 0.00 O HETATM 27 C20 UNL 1 -6.151 4.070 -0.159 1.00 0.00 C HETATM 28 C21 UNL 1 -7.290 4.894 -0.722 1.00 0.00 C HETATM 29 O8 UNL 1 -6.893 5.311 -2.000 1.00 0.00 O HETATM 30 C22 UNL 1 -6.209 3.800 1.281 1.00 0.00 C HETATM 31 O9 UNL 1 -6.909 4.807 1.936 1.00 0.00 O HETATM 32 C23 UNL 1 -6.889 2.462 1.618 1.00 0.00 C HETATM 33 O10 UNL 1 -8.264 2.636 1.636 1.00 0.00 O HETATM 34 C24 UNL 1 -8.770 2.791 2.897 1.00 0.00 C HETATM 35 O11 UNL 1 -9.245 4.140 2.949 1.00 0.00 O HETATM 36 C25 UNL 1 -10.189 4.300 1.944 1.00 0.00 C HETATM 37 C26 UNL 1 -11.485 3.578 2.274 1.00 0.00 C HETATM 38 O12 UNL 1 -12.401 3.733 1.248 1.00 0.00 O HETATM 39 C27 UNL 1 -11.142 2.111 2.461 1.00 0.00 C HETATM 40 O13 UNL 1 -12.212 1.427 3.029 1.00 0.00 O HETATM 41 C28 UNL 1 -9.910 1.952 3.323 1.00 0.00 C HETATM 42 O14 UNL 1 -9.657 0.620 3.513 1.00 0.00 O HETATM 43 C29 UNL 1 -6.383 1.364 0.802 1.00 0.00 C HETATM 44 O15 UNL 1 -7.374 0.674 0.166 1.00 0.00 O HETATM 45 C30 UNL 1 -7.287 -0.699 0.295 1.00 0.00 C HETATM 46 O16 UNL 1 -7.040 -1.244 -0.924 1.00 0.00 O HETATM 47 C31 UNL 1 -8.014 -1.832 -1.654 1.00 0.00 C HETATM 48 C32 UNL 1 -8.675 -0.925 -2.676 1.00 0.00 C HETATM 49 O17 UNL 1 -9.266 0.195 -2.171 1.00 0.00 O HETATM 50 C33 UNL 1 -8.957 -2.761 -0.951 1.00 0.00 C HETATM 51 O18 UNL 1 -10.296 -2.461 -1.065 1.00 0.00 O HETATM 52 C34 UNL 1 -11.088 -3.536 -1.418 1.00 0.00 C HETATM 53 O19 UNL 1 -11.645 -3.298 -2.639 1.00 0.00 O HETATM 54 C35 UNL 1 -12.757 -2.534 -2.741 1.00 0.00 C HETATM 55 C36 UNL 1 -12.454 -1.101 -2.344 1.00 0.00 C HETATM 56 O20 UNL 1 -13.649 -0.380 -2.454 1.00 0.00 O HETATM 57 C37 UNL 1 -13.886 -3.124 -1.942 1.00 0.00 C HETATM 58 O21 UNL 1 -14.893 -3.540 -2.778 1.00 0.00 O HETATM 59 C38 UNL 1 -13.357 -4.348 -1.228 1.00 0.00 C HETATM 60 O22 UNL 1 -14.319 -4.776 -0.327 1.00 0.00 O HETATM 61 C39 UNL 1 -12.099 -3.963 -0.421 1.00 0.00 C HETATM 62 O23 UNL 1 -12.529 -3.003 0.464 1.00 0.00 O HETATM 63 C40 UNL 1 -8.627 -2.708 0.550 1.00 0.00 C HETATM 64 O24 UNL 1 -9.594 -3.328 1.323 1.00 0.00 O HETATM 65 C41 UNL 1 -8.504 -1.243 0.975 1.00 0.00 C HETATM 66 O25 UNL 1 -9.674 -0.560 0.713 1.00 0.00 O HETATM 67 C42 UNL 1 -3.349 -0.741 -0.540 1.00 0.00 C HETATM 68 O26 UNL 1 -3.019 -0.760 0.834 1.00 0.00 O HETATM 69 C43 UNL 1 -2.264 -1.462 -1.261 1.00 0.00 C HETATM 70 O27 UNL 1 -1.660 -2.477 -0.549 1.00 0.00 O HETATM 71 C44 UNL 1 0.755 -0.258 0.976 1.00 0.00 C HETATM 72 C45 UNL 1 2.194 -0.479 1.311 1.00 0.00 C HETATM 73 C46 UNL 1 3.061 0.728 1.019 1.00 0.00 C HETATM 74 C47 UNL 1 2.877 1.715 2.140 1.00 0.00 C HETATM 75 C48 UNL 1 4.473 0.227 0.926 1.00 0.00 C HETATM 76 C49 UNL 1 5.022 -0.207 2.290 1.00 0.00 C HETATM 77 C50 UNL 1 6.184 -1.078 1.986 1.00 0.00 C HETATM 78 C51 UNL 1 7.279 -0.388 1.159 1.00 0.00 C HETATM 79 C52 UNL 1 8.126 0.348 2.174 1.00 0.00 C HETATM 80 C53 UNL 1 7.962 -1.473 0.445 1.00 0.00 C HETATM 81 C54 UNL 1 9.427 -1.410 0.202 1.00 0.00 C HETATM 82 C55 UNL 1 9.945 -0.114 -0.316 1.00 0.00 C HETATM 83 C56 UNL 1 13.625 -1.758 -2.247 1.00 0.00 C HETATM 84 O28 UNL 1 13.907 -0.893 -1.186 1.00 0.00 O HETATM 85 C57 UNL 1 14.399 0.317 -1.609 1.00 0.00 C HETATM 86 O29 UNL 1 15.674 0.489 -1.077 1.00 0.00 O HETATM 87 C58 UNL 1 15.690 0.415 0.295 1.00 0.00 C HETATM 88 C59 UNL 1 16.450 -0.817 0.787 1.00 0.00 C HETATM 89 O30 UNL 1 16.449 -0.869 2.177 1.00 0.00 O HETATM 90 C60 UNL 1 14.357 0.483 0.965 1.00 0.00 C HETATM 91 O31 UNL 1 14.584 0.989 2.266 1.00 0.00 O HETATM 92 C61 UNL 1 13.435 1.490 0.306 1.00 0.00 C HETATM 93 O32 UNL 1 13.632 2.770 0.859 1.00 0.00 O HETATM 94 C62 UNL 1 13.582 1.504 -1.180 1.00 0.00 C HETATM 95 O33 UNL 1 12.405 1.672 -1.869 1.00 0.00 O HETATM 96 H1 UNL 1 13.940 -4.760 -0.682 1.00 0.00 H HETATM 97 H2 UNL 1 15.216 -3.609 -1.264 1.00 0.00 H HETATM 98 H3 UNL 1 14.137 -3.217 0.194 1.00 0.00 H HETATM 99 H4 UNL 1 13.036 -3.803 -2.523 1.00 0.00 H HETATM 100 H5 UNL 1 11.600 -4.079 -0.679 1.00 0.00 H HETATM 101 H6 UNL 1 11.992 -2.552 0.101 1.00 0.00 H HETATM 102 H7 UNL 1 10.992 -1.509 -2.259 1.00 0.00 H HETATM 103 H8 UNL 1 10.585 -3.189 -2.536 1.00 0.00 H HETATM 104 H9 UNL 1 9.395 -3.766 0.379 1.00 0.00 H HETATM 105 H10 UNL 1 6.733 -2.470 -1.064 1.00 0.00 H HETATM 106 H11 UNL 1 7.129 0.284 -2.060 1.00 0.00 H HETATM 107 H12 UNL 1 5.653 -0.530 -1.472 1.00 0.00 H HETATM 108 H13 UNL 1 7.494 1.330 -0.095 1.00 0.00 H HETATM 109 H14 UNL 1 5.695 1.927 1.218 1.00 0.00 H HETATM 110 H15 UNL 1 5.685 2.879 -0.880 1.00 0.00 H HETATM 111 H16 UNL 1 5.127 1.413 -1.729 1.00 0.00 H HETATM 112 H17 UNL 1 3.277 3.067 -1.486 1.00 0.00 H HETATM 113 H18 UNL 1 3.618 3.159 0.262 1.00 0.00 H HETATM 114 H19 UNL 1 3.022 0.508 -1.080 1.00 0.00 H HETATM 115 H20 UNL 1 1.134 1.913 -1.579 1.00 0.00 H HETATM 116 H21 UNL 1 0.813 2.205 0.212 1.00 0.00 H HETATM 117 H22 UNL 1 1.094 -0.539 -1.158 1.00 0.00 H HETATM 118 H23 UNL 1 -0.396 -1.046 -2.235 1.00 0.00 H HETATM 119 H24 UNL 1 -3.692 0.925 -3.116 1.00 0.00 H HETATM 120 H25 UNL 1 -3.318 3.171 -1.885 1.00 0.00 H HETATM 121 H26 UNL 1 -1.657 2.659 -1.553 1.00 0.00 H HETATM 122 H27 UNL 1 -1.906 3.893 -3.491 1.00 0.00 H HETATM 123 H28 UNL 1 -3.176 1.374 -0.192 1.00 0.00 H HETATM 124 H29 UNL 1 -4.485 2.229 0.362 1.00 0.00 H HETATM 125 H30 UNL 1 -5.242 4.763 -0.307 1.00 0.00 H HETATM 126 H31 UNL 1 -7.363 5.811 -0.101 1.00 0.00 H HETATM 127 H32 UNL 1 -8.260 4.401 -0.725 1.00 0.00 H HETATM 128 H33 UNL 1 -5.916 5.543 -1.891 1.00 0.00 H HETATM 129 H34 UNL 1 -5.192 3.799 1.726 1.00 0.00 H HETATM 130 H35 UNL 1 -6.329 5.579 2.174 1.00 0.00 H HETATM 131 H36 UNL 1 -6.606 2.356 2.719 1.00 0.00 H HETATM 132 H37 UNL 1 -7.955 2.717 3.650 1.00 0.00 H HETATM 133 H38 UNL 1 -10.429 5.380 1.881 1.00 0.00 H HETATM 134 H39 UNL 1 -9.816 3.871 0.985 1.00 0.00 H HETATM 135 H40 UNL 1 -11.951 3.928 3.210 1.00 0.00 H HETATM 136 H41 UNL 1 -12.720 2.829 0.985 1.00 0.00 H HETATM 137 H42 UNL 1 -10.978 1.688 1.451 1.00 0.00 H HETATM 138 H43 UNL 1 -13.021 2.025 2.996 1.00 0.00 H HETATM 139 H44 UNL 1 -10.262 2.322 4.352 1.00 0.00 H HETATM 140 H45 UNL 1 -9.849 0.268 4.420 1.00 0.00 H HETATM 141 H46 UNL 1 -5.773 0.652 1.394 1.00 0.00 H HETATM 142 H47 UNL 1 -6.414 -0.991 0.944 1.00 0.00 H HETATM 143 H48 UNL 1 -7.405 -2.542 -2.359 1.00 0.00 H HETATM 144 H49 UNL 1 -9.475 -1.503 -3.208 1.00 0.00 H HETATM 145 H50 UNL 1 -7.924 -0.691 -3.487 1.00 0.00 H HETATM 146 H51 UNL 1 -9.252 0.978 -2.748 1.00 0.00 H HETATM 147 H52 UNL 1 -8.753 -3.850 -1.184 1.00 0.00 H HETATM 148 H53 UNL 1 -10.431 -4.465 -1.573 1.00 0.00 H HETATM 149 H54 UNL 1 -13.074 -2.525 -3.833 1.00 0.00 H HETATM 150 H55 UNL 1 -12.092 -0.998 -1.313 1.00 0.00 H HETATM 151 H56 UNL 1 -11.708 -0.661 -3.045 1.00 0.00 H HETATM 152 H57 UNL 1 -13.746 0.259 -1.681 1.00 0.00 H HETATM 153 H58 UNL 1 -14.230 -2.355 -1.197 1.00 0.00 H HETATM 154 H59 UNL 1 -15.673 -3.901 -2.300 1.00 0.00 H HETATM 155 H60 UNL 1 -13.087 -5.085 -1.989 1.00 0.00 H HETATM 156 H61 UNL 1 -14.165 -5.720 -0.066 1.00 0.00 H HETATM 157 H62 UNL 1 -11.837 -4.931 0.102 1.00 0.00 H HETATM 158 H63 UNL 1 -12.629 -3.361 1.381 1.00 0.00 H HETATM 159 H64 UNL 1 -7.642 -3.159 0.675 1.00 0.00 H HETATM 160 H65 UNL 1 -9.134 -3.983 1.935 1.00 0.00 H HETATM 161 H66 UNL 1 -8.387 -1.303 2.083 1.00 0.00 H HETATM 162 H67 UNL 1 -10.416 -0.825 1.306 1.00 0.00 H HETATM 163 H68 UNL 1 -4.328 -1.274 -0.588 1.00 0.00 H HETATM 164 H69 UNL 1 -2.169 -0.289 1.008 1.00 0.00 H HETATM 165 H70 UNL 1 -2.701 -1.913 -2.175 1.00 0.00 H HETATM 166 H71 UNL 1 -2.109 -2.632 0.320 1.00 0.00 H HETATM 167 H72 UNL 1 0.317 0.548 1.605 1.00 0.00 H HETATM 168 H73 UNL 1 0.215 -1.208 1.072 1.00 0.00 H HETATM 169 H74 UNL 1 2.261 -0.791 2.358 1.00 0.00 H HETATM 170 H75 UNL 1 2.579 -1.287 0.621 1.00 0.00 H HETATM 171 H76 UNL 1 3.638 2.492 2.193 1.00 0.00 H HETATM 172 H77 UNL 1 2.864 1.134 3.090 1.00 0.00 H HETATM 173 H78 UNL 1 1.870 2.165 2.041 1.00 0.00 H HETATM 174 H79 UNL 1 4.428 -0.731 0.329 1.00 0.00 H HETATM 175 H80 UNL 1 4.251 -0.812 2.765 1.00 0.00 H HETATM 176 H81 UNL 1 5.335 0.674 2.890 1.00 0.00 H HETATM 177 H82 UNL 1 5.824 -1.985 1.454 1.00 0.00 H HETATM 178 H83 UNL 1 6.642 -1.428 2.928 1.00 0.00 H HETATM 179 H84 UNL 1 8.281 1.418 1.882 1.00 0.00 H HETATM 180 H85 UNL 1 9.069 -0.182 2.413 1.00 0.00 H HETATM 181 H86 UNL 1 7.608 0.443 3.176 1.00 0.00 H HETATM 182 H87 UNL 1 7.789 -2.491 0.913 1.00 0.00 H HETATM 183 H88 UNL 1 10.060 -1.791 1.001 1.00 0.00 H HETATM 184 H89 UNL 1 11.014 -0.325 -0.622 1.00 0.00 H HETATM 185 H90 UNL 1 10.023 0.703 0.407 1.00 0.00 H HETATM 186 H91 UNL 1 9.444 0.188 -1.274 1.00 0.00 H HETATM 187 H92 UNL 1 14.533 -1.892 -2.882 1.00 0.00 H HETATM 188 H93 UNL 1 12.857 -1.352 -2.923 1.00 0.00 H HETATM 189 H94 UNL 1 14.449 0.266 -2.727 1.00 0.00 H HETATM 190 H95 UNL 1 16.330 1.285 0.637 1.00 0.00 H HETATM 191 H96 UNL 1 16.026 -1.759 0.402 1.00 0.00 H HETATM 192 H97 UNL 1 17.503 -0.790 0.431 1.00 0.00 H HETATM 193 H98 UNL 1 17.324 -1.223 2.464 1.00 0.00 H HETATM 194 H99 UNL 1 13.863 -0.498 1.111 1.00 0.00 H HETATM 195 HA0 UNL 1 14.345 0.340 2.966 1.00 0.00 H HETATM 196 HA1 UNL 1 12.397 1.214 0.562 1.00 0.00 H HETATM 197 HA2 UNL 1 13.373 2.747 1.813 1.00 0.00 H HETATM 198 HA3 UNL 1 14.214 2.405 -1.426 1.00 0.00 H HETATM 199 HA4 UNL 1 12.109 2.612 -1.752 1.00 0.00 H CONECT 1 2 96 97 98 CONECT 2 3 83 99 CONECT 3 4 100 101 CONECT 4 5 102 103 CONECT 5 6 7 81 CONECT 6 104 CONECT 7 8 CONECT 8 9 80 105 CONECT 9 10 106 107 CONECT 10 11 78 108 CONECT 11 12 75 109 CONECT 12 13 110 111 CONECT 13 14 112 113 CONECT 14 15 73 114 CONECT 15 16 115 116 CONECT 16 17 71 117 CONECT 17 18 CONECT 18 19 69 118 CONECT 19 20 CONECT 20 21 23 119 CONECT 21 22 120 121 CONECT 22 122 CONECT 23 24 67 123 CONECT 24 25 CONECT 25 26 43 124 CONECT 26 27 CONECT 27 28 30 125 CONECT 28 29 126 127 CONECT 29 128 CONECT 30 31 32 129 CONECT 31 130 CONECT 32 33 43 131 CONECT 33 34 CONECT 34 35 41 132 CONECT 35 36 CONECT 36 37 133 134 CONECT 37 38 39 135 CONECT 38 136 CONECT 39 40 41 137 CONECT 40 138 CONECT 41 42 139 CONECT 42 140 CONECT 43 44 141 CONECT 44 45 CONECT 45 46 65 142 CONECT 46 47 CONECT 47 48 50 143 CONECT 48 49 144 145 CONECT 49 146 CONECT 50 51 63 147 CONECT 51 52 CONECT 52 53 61 148 CONECT 53 54 CONECT 54 55 57 149 CONECT 55 56 150 151 CONECT 56 152 CONECT 57 58 59 153 CONECT 58 154 CONECT 59 60 61 155 CONECT 60 156 CONECT 61 62 157 CONECT 62 158 CONECT 63 64 65 159 CONECT 64 160 CONECT 65 66 161 CONECT 66 162 CONECT 67 68 69 163 CONECT 68 164 CONECT 69 70 165 CONECT 70 166 CONECT 71 72 167 168 CONECT 72 73 169 170 CONECT 73 74 75 CONECT 74 171 172 173 CONECT 75 76 174 CONECT 76 77 175 176 CONECT 77 78 177 178 CONECT 78 79 80 CONECT 79 179 180 181 CONECT 80 81 182 CONECT 81 82 183 CONECT 82 184 185 186 CONECT 83 84 187 188 CONECT 84 85 CONECT 85 86 94 189 CONECT 86 87 CONECT 87 88 90 190 CONECT 88 89 191 192 CONECT 89 193 CONECT 90 91 92 194 CONECT 91 195 CONECT 92 93 94 196 CONECT 93 197 CONECT 94 95 198 CONECT 95 199 END SMILES for HMDB0040871 (Capsicoside D)CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O INCHI for HMDB0040871 (Capsicoside D)InChI=1S/C62H104O33/c1-22(20-83-54-46(78)41(73)38(70)31(15-63)86-54)7-12-62(82)23(2)36-30(95-62)14-28-26-6-5-24-13-25(8-10-60(24,3)27(26)9-11-61(28,36)4)85-56-48(80)43(75)51(35(19-67)89-56)92-59-53(52(40(72)33(17-65)88-59)93-55-45(77)37(69)29(68)21-84-55)94-58-49(81)44(76)50(34(18-66)90-58)91-57-47(79)42(74)39(71)32(16-64)87-57/h22-59,63-82H,5-21H2,1-4H3 3D Structure for HMDB0040871 (Capsicoside D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C62H104O33 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1377.4694 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1376.645985854 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-{[6-({2-[(4,5-dihydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl}oxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-{[6-({2-[(4,5-dihydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl}oxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 160260-25-3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C62H104O33/c1-22(20-83-54-46(78)41(73)38(70)31(15-63)86-54)7-12-62(82)23(2)36-30(95-62)14-28-26-6-5-24-13-25(8-10-60(24,3)27(26)9-11-61(28,36)4)85-56-48(80)43(75)51(35(19-67)89-56)92-59-53(52(40(72)33(17-65)88-59)93-55-45(77)37(69)29(68)21-84-55)94-58-49(81)44(76)50(34(18-66)90-58)91-57-47(79)42(74)39(71)32(16-64)87-57/h22-59,63-82H,5-21H2,1-4H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LBLYBYTZXWQUGX-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Steroidal glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Steroidal saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| Process | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB020701 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 131752964 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
