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Showing metabocard for Oenotherin (HMDB0302797)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-23 20:45:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-23 20:45:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0302797 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Oenotherin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Oenotherin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Oenotherin can be found in evening primrose, which makes oenotherin a potential biomarker for the consumption of this food product. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0302797 (Oenotherin)
Mrv0541 02241221072D
169188 0 0 1 0 999 V2000
9.7899 -1.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5150 -1.4666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8192 -0.6695 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6645 -0.6010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1884 -1.2639 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8392 -2.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0226 -2.1320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3426 -2.6891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9984 -1.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4971 -2.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0659 -1.5784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5916 -3.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3483 -2.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0112 -3.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9172 -4.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3709 -4.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4977 -3.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1023 -4.4499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3391 -4.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6637 -5.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1337 -6.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3742 -6.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9821 -5.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4955 -4.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5523 -6.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5819 -6.8074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9890 -6.7594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8498 -6.7508 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3062 -7.3631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0513 -6.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2105 -5.5047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0768 -5.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5346 -4.8489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7245 -6.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7181 -6.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4293 -7.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1469 -6.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1533 -6.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4422 -5.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7654 -5.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2787 -7.7081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3654 -8.1713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0927 -8.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8230 -8.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5204 -8.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4876 -9.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7574 -9.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0599 -9.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3879 -9.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8318 -9.3089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2390 -10.7451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4409 -11.0017 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3060 -11.8155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5338 -12.1056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8964 -11.5818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0771 -11.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3359 -11.8479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9082 -12.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1660 -12.1425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9297 -13.3780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1071 -13.4388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7483 -14.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2122 -14.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0350 -14.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3937 -14.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1528 -14.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8662 -15.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3930 -15.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2061 -15.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4927 -14.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9659 -14.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5751 -13.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3038 -14.1067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7868 -12.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7741 -16.2738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2490 -16.6289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9713 -15.4634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4348 -15.6610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7088 -15.5480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9073 -14.2020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0313 -10.7680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8036 -10.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5226 -9.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0224 -12.2952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2646 -13.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6990 -13.7022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0674 -13.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6331 -12.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4359 -12.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6732 -13.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1076 -14.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3047 -14.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3449 -15.0609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4760 -13.8599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0015 -12.2797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1822 -10.0262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3553 -8.4106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6163 -7.8377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4837 -7.4459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0575 -6.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3897 -5.9212 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3318 -6.0373 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3342 -5.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0552 -4.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2914 -3.7665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7494 -3.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5248 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1001 -2.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8997 -2.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1243 -3.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5491 -3.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7272 -3.8120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2730 -1.5674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7735 -1.3073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6727 -5.2420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9766 -4.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4479 -5.2246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3145 -3.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6499 -4.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8944 -4.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8036 -3.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4683 -2.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2237 -3.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1113 -2.2013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3690 -1.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1241 -0.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6749 0.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5008 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9273 0.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7673 0.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9492 1.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3610 2.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7817 3.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5613 2.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3384 1.2693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5832 0.9006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4678 1.3560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2603 2.9100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9113 2.6788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5384 0.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9909 1.1715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2433 -0.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7579 -0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1902 -1.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3940 -1.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7449 -0.7181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9740 -2.0682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2776 -0.3601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9188 -2.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9546 -2.9804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1939 -4.5368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2308 -7.0041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9744 -6.5649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3922 -6.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0457 -4.8751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7032 -4.4354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8003 -2.8358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2481 0.0498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8394 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0309 1.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9967 1.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5770 2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9822 3.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8072 3.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2268 2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8217 1.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0966 2.3096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1808 3.8752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5338 3.8245 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
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
2 7 1 6 0 0 0
6 8 1 0 0 0 0
5 9 1 1 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
12 17 1 0 0 0 0
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22 23 1 0 0 0 0
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19 24 1 0 0 0 0
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25 26 2 0 0 0 0
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28 27 1 6 0 0 0
28 29 1 0 0 0 0
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30 31 1 0 0 0 0
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32 33 2 0 0 0 0
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34 35 2 0 0 0 0
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101102 1 0 0 0 0
28102 1 0 0 0 0
102103 1 1 0 0 0
103104 1 0 0 0 0
104105 2 0 0 0 0
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108109 2 0 0 0 0
109110 1 0 0 0 0
110111 2 0 0 0 0
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164168 1 0 0 0 0
163169 1 0 0 0 0
M END
3D MOL for HMDB0302797 (Oenotherin)HMDB0302797
RDKit 3D
Oenotherin
241260 0 0 0 0 0 0 0 0999 V2000
-10.9859 2.9651 -2.9127 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1849 2.6996 -1.9433 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0372 3.3062 -1.6558 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7061 3.2601 -1.9483 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0224 3.8677 -0.7088 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4106 5.2288 -0.7246 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3837 5.6683 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9242 4.8252 0.9183 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7547 7.0726 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7592 7.4812 0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1440 8.7934 1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1698 9.1829 1.9156 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5381 9.7581 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9684 11.0749 0.3851 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5420 9.3692 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9142 10.3201 -1.3679 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1524 8.0260 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5697 3.7383 -0.7444 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8724 4.1642 0.3987 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2942 4.2852 1.6857 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2815 5.4763 2.2140 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7680 3.2179 2.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9399 3.4728 3.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4789 2.5371 4.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6671 2.8225 4.7587 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8606 1.3378 4.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4578 0.4103 5.0888 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6881 1.0685 3.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1633 -0.2025 3.8381 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0750 1.9765 2.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9546 1.8211 2.0387 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7120 1.3600 1.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3651 0.0101 1.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0565 -0.3955 1.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0852 0.5823 1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3905 1.9433 1.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4590 3.0579 1.2158 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6999 2.2834 1.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9530 3.6894 1.6946 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2379 0.3601 0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
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166241 1 6
M END
3D SDF for HMDB0302797 (Oenotherin)
Mrv0541 02241221072D
169188 0 0 1 0 999 V2000
9.7899 -1.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5150 -1.4666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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11.6645 -0.6010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1884 -1.2639 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8392 -2.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0226 -2.1320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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13.4971 -2.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0659 -1.5784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5916 -3.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3483 -2.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0112 -3.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9172 -4.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3709 -4.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4977 -3.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.3062 -7.3631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0513 -6.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2105 -5.5047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0768 -5.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5346 -4.8489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7245 -6.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7181 -6.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4293 -7.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1469 -6.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1533 -6.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4422 -5.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7654 -5.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2787 -7.7081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3654 -8.1713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0927 -8.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8230 -8.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5204 -8.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4876 -9.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7574 -9.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0599 -9.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3879 -9.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8318 -9.3089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2390 -10.7451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4409 -11.0017 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3060 -11.8155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5338 -12.1056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8964 -11.5818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0771 -11.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3359 -11.8479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9082 -12.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1660 -12.1425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9297 -13.3780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1071 -13.4388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7483 -14.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2122 -14.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0350 -14.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3937 -14.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1528 -14.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8662 -15.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3930 -15.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2061 -15.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4927 -14.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9659 -14.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5751 -13.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3038 -14.1067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7868 -12.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7741 -16.2738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2490 -16.6289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9713 -15.4634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4348 -15.6610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7088 -15.5480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9073 -14.2020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0313 -10.7680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8036 -10.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5226 -9.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0224 -12.2952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2646 -13.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6990 -13.7022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0674 -13.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6331 -12.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4359 -12.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6732 -13.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1076 -14.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3047 -14.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3449 -15.0609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4760 -13.8599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0015 -12.2797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1822 -10.0262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3553 -8.4106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6163 -7.8377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4837 -7.4459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0575 -6.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3897 -5.9212 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3318 -6.0373 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3342 -5.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0552 -4.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2914 -3.7665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7494 -3.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5248 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1001 -2.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8997 -2.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1243 -3.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5491 -3.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7272 -3.8120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2730 -1.5674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7735 -1.3073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6727 -5.2420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9766 -4.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4479 -5.2246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3145 -3.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6499 -4.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8944 -4.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8036 -3.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4683 -2.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2237 -3.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1113 -2.2013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3690 -1.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1241 -0.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6749 0.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5008 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9273 0.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7673 0.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9492 1.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3610 2.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7817 3.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5613 2.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3384 1.2693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5832 0.9006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4678 1.3560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2603 2.9100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9113 2.6788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5384 0.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9909 1.1715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2433 -0.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7579 -0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1902 -1.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3940 -1.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7449 -0.7181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9740 -2.0682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2776 -0.3601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9188 -2.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9546 -2.9804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1939 -4.5368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2308 -7.0041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9744 -6.5649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3922 -6.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0457 -4.8751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7032 -4.4354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8003 -2.8358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2481 0.0498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8394 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0309 1.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9967 1.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5770 2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9822 3.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8072 3.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2268 2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8217 1.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0966 2.3096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1808 3.8752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5338 3.8245 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
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
2 7 1 6 0 0 0
6 8 1 0 0 0 0
5 9 1 1 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
12 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
19 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
28 27 1 6 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
34 39 1 0 0 0 0
22 39 1 0 0 0 0
38 40 1 0 0 0 0
37 41 1 0 0 0 0
36 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
43 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
52 51 1 6 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
60 61 2 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
60 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
66 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
54 74 1 6 0 0 0
69 75 1 0 0 0 0
68 76 1 0 0 0 0
67 77 1 0 0 0 0
64 78 1 0 0 0 0
63 79 1 0 0 0 0
62 80 1 0 0 0 0
55 81 1 1 0 0 0
81 82 1 0 0 0 0
52 82 1 0 0 0 0
82 83 1 0 0 0 0
53 84 1 1 0 0 0
84 85 1 0 0 0 0
85 86 2 0 0 0 0
85 87 1 0 0 0 0
87 88 2 0 0 0 0
88 89 1 0 0 0 0
89 90 2 0 0 0 0
90 91 1 0 0 0 0
91 92 2 0 0 0 0
87 92 1 0 0 0 0
91 93 1 0 0 0 0
90 94 1 0 0 0 0
89 95 1 0 0 0 0
46 96 1 0 0 0 0
45 97 1 0 0 0 0
44 98 1 0 0 0 0
29 99 1 6 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
28102 1 0 0 0 0
102103 1 1 0 0 0
103104 1 0 0 0 0
104105 2 0 0 0 0
104106 1 0 0 0 0
106107 2 0 0 0 0
107108 1 0 0 0 0
108109 2 0 0 0 0
109110 1 0 0 0 0
110111 2 0 0 0 0
106111 1 0 0 0 0
110112 1 0 0 0 0
109113 1 0 0 0 0
108114 1 0 0 0 0
101115 1 6 0 0 0
115116 1 0 0 0 0
116117 2 0 0 0 0
116118 1 0 0 0 0
118119 2 0 0 0 0
119120 1 0 0 0 0
120121 2 0 0 0 0
121122 1 0 0 0 0
122123 2 0 0 0 0
118123 1 0 0 0 0
123124 1 0 0 0 0
124125 1 0 0 0 0
125126 2 0 0 0 0
126127 1 0 0 0 0
127128 2 0 0 0 0
128129 1 0 0 0 0
129130 1 0 0 0 0
130131 2 0 0 0 0
131132 1 0 0 0 0
132133 2 0 0 0 0
132134 1 0 0 0 0
134135 1 0 0 0 0
129135 1 0 0 0 0
135136 1 0 0 0 0
127136 1 0 0 0 0
135137 1 1 0 0 0
134138 1 0 0 0 0
134139 1 0 0 0 0
130140 1 0 0 0 0
140141 2 0 0 0 0
140142 1 0 0 0 0
3142 1 1 0 0 0
128143 1 0 0 0 0
143144 2 0 0 0 0
125144 1 0 0 0 0
143145 1 0 0 0 0
145146 2 0 0 0 0
145147 1 0 0 0 0
1147 1 0 0 0 0
126148 1 0 0 0 0
122149 1 0 0 0 0
121150 1 0 0 0 0
120151 1 0 0 0 0
100152 1 0 0 0 0
21153 1 0 0 0 0
20154 1 0 0 0 0
16155 1 0 0 0 0
15156 1 0 0 0 0
14157 1 0 0 0 0
4158 1 6 0 0 0
158159 1 0 0 0 0
159160 2 0 0 0 0
159161 1 0 0 0 0
161162 2 0 0 0 0
162163 1 0 0 0 0
163164 2 0 0 0 0
164165 1 0 0 0 0
165166 2 0 0 0 0
161166 1 0 0 0 0
165167 1 0 0 0 0
164168 1 0 0 0 0
163169 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0302797
> <DATABASE_NAME>
hmdb
> <SMILES>
OC1O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]2[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=C(O)C(O)=C2C(=C1)C(=O)OC[C@H]1OC(O)[C@@H]3OC(=O)C4=CC(O)=C(O)C(O)=C4OC4=C(O)C5=C6C7C(=CC(=O)C(O)(O)[C@@]7(O)O5)C(=O)O[C@@H]5[C@@H](COC(=O)C6=C4)OC(O)[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4OC4=C(O)C(O)=C2C(=C4)C(=O)O[C@H]1[C@@H]3OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@H]5OC(=O)C1=CC(O)=C(O)C(O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C102H72O67/c103-31-1-19(2-32(104)55(31)115)86(133)163-80-76-45(16-151-89(136)22-7-37(109)58(118)66(126)49(22)50-23(92(139)160-76)8-38(110)59(119)67(50)127)157-98(145)83(80)166-95(142)28-9-39(111)60(120)70(130)73(28)154-42-12-24-51(68(128)63(42)123)52-25-13-43(64(124)69(52)129)155-74-29(10-40(112)61(121)71(74)131)96(143)168-85-82(165-88(135)21-5-35(107)57(117)36(108)6-21)78-47(159-100(85)147)18-153-91(138)26-14-44(65(125)79-53(26)54-27(94(141)162-78)15-48(114)101(148,149)102(54,150)169-79)156-75-30(11-41(113)62(122)72(75)132)97(144)167-84-81(164-87(134)20-3-33(105)56(116)34(106)4-20)77(161-93(25)140)46(158-99(84)146)17-152-90(24)137/h1-15,45-47,54,76-78,80-85,98-100,103-113,115-132,145-150H,16-18H2/t45-,46-,47-,54?,76-,77-,78-,80+,81+,82+,83-,84-,85-,98?,99?,100?,102+/m1/s1
> <INCHI_KEY>
RDGXVBJDIDOODN-DKGFRMGKSA-N
> <FORMULA>
C102H72O67
> <MOLECULAR_WEIGHT>
2369.6229
> <EXACT_MASS>
2368.222681978
> <JCHEM_ACCEPTOR_COUNT>
52
> <JCHEM_AVERAGE_POLARIZABILITY>
208.55986181516087
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
35
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-12-yl 2-{[(11R,12S,13R,14R,25S,39R,42R,59R,60S)-4,5,6,24,24,25,28,32,33,34,40,49,50,53,54,65-hexadecahydroxy-9,17,23,37,45,57,62-heptaoxo-12,60-bis(3,4,5-trihydroxybenzoyloxy)-2,10,16,26,30,38,41,44,58,63,64-undecaoxadodecacyclo[37.15.6.2¹¹,¹⁴.2¹³,²¹.1¹⁸,²⁹.0³,⁸.0¹⁹,²⁷.0²⁰,²⁵.0³¹,³⁶.0⁴²,⁵⁹.0⁴⁶,⁵¹.0⁵²,⁵⁶]pentahexaconta-1(54),3,5,7,18(61),19(27),21,28,31,33,35,46,48,50,52,55-hexadecaen-48-yl]oxy}-3,4,5-trihydroxybenzoate
> <ALOGPS_LOGP>
3.80
> <JCHEM_LOGP>
6.194183288666668
> <ALOGPS_LOGS>
-2.52
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
20
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5
> <JCHEM_PKA>
5.668342508796736
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.149093423836133
> <JCHEM_PKA_STRONGEST_BASIC>
-5.594437894953287
> <JCHEM_POLAR_SURFACE_AREA>
1105.3300000000008
> <JCHEM_REFRACTIVITY>
526.4398999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.20e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-12-yl 2-{[(11R,12S,13R,14R,25S,39R,42R,59R,60S)-4,5,6,24,24,25,28,32,33,34,40,49,50,53,54,65-hexadecahydroxy-9,17,23,37,45,57,62-heptaoxo-12,60-bis(3,4,5-trihydroxybenzoyloxy)-2,10,16,26,30,38,41,44,58,63,64-undecaoxadodecacyclo[37.15.6.2¹¹,¹⁴.2¹³,²¹.1¹⁸,²⁹.0³,⁸.0¹⁹,²⁷.0²⁰,²⁵.0³¹,³⁶.0⁴²,⁵⁹.0⁴⁶,⁵¹.0⁵²,⁵⁶]pentahexaconta-1(54),3,5,7,18(61),19(27),21,28,31,33,35,46,48,50,52,55-hexadecaen-48-yl]oxy}-3,4,5-trihydroxybenzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0302797 (Oenotherin)HMDB0302797
RDKit 3D
Oenotherin
241260 0 0 0 0 0 0 0 0999 V2000
-10.9859 2.9651 -2.9127 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1849 2.6996 -1.9433 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0372 3.3062 -1.6558 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7061 3.2601 -1.9483 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0224 3.8677 -0.7088 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4106 5.2288 -0.7246 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3837 5.6683 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9242 4.8252 0.9183 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7547 7.0726 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7592 7.4812 0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1440 8.7934 1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
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166241 1 6
M END
PDB for HMDB0302797 (Oenotherin)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 18.274 -3.547 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 19.628 -2.738 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 20.196 -1.250 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 21.774 -1.122 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 22.752 -2.359 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 22.100 -3.779 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 20.576 -3.980 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 23.040 -5.020 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 24.264 -2.865 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 25.195 -4.138 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 26.256 -2.946 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 25.371 -5.703 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 26.783 -5.090 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 28.021 -6.007 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 27.845 -7.536 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 26.826 -7.961 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 25.196 -7.233 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 26.324 -8.306 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 24.900 -9.050 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 25.506 -10.477 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 24.516 -11.684 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 23.099 -11.842 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 22.367 -10.178 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 23.325 -8.875 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 21.564 -11.805 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 23.486 -12.707 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 20.513 -12.618 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 18.386 -12.601 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 17.372 -13.744 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 16.896 -12.113 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 17.193 -10.275 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 18.810 -10.348 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 19.665 -9.051 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 20.019 -11.339 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 20.007 -12.879 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 21.335 -13.659 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 22.674 -12.900 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 22.686 -11.360 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 21.359 -10.580 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 23.829 -10.277 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 22.920 -14.388 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 21.215 -15.253 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 22.573 -16.077 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 23.936 -15.360 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 25.238 -16.183 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 25.177 -17.721 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 23.814 -18.438 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 22.512 -17.615 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 21.257 -18.541 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 20.219 -17.377 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 20.979 -20.058 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 19.490 -20.537 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 19.238 -22.056 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 17.796 -22.597 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 16.607 -21.619 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 15.077 -21.440 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 13.694 -22.116 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 12.895 -23.433 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 11.510 -22.666 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 12.935 -24.972 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 11.400 -25.086 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 10.730 -26.473 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 11.596 -27.746 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 13.132 -27.632 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 13.802 -26.246 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 15.219 -26.848 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 14.684 -28.293 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 15.667 -29.478 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 17.185 -29.219 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 17.720 -27.775 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 16.736 -26.590 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 17.874 -25.551 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 19.234 -26.333 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 18.269 -24.063 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 18.245 -30.378 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 15.398 -31.041 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 13.013 -28.865 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 13.878 -29.234 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 10.656 -29.023 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 9.160 -26.510 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 16.858 -20.100 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 18.300 -19.559 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 17.776 -18.026 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 20.575 -22.951 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 21.027 -24.456 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 19.971 -25.577 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 22.526 -24.810 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 23.582 -23.689 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 25.080 -24.043 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 25.523 -25.518 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 24.468 -26.639 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 22.969 -26.285 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 24.910 -28.114 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 27.022 -25.872 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 26.136 -22.922 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 26.473 -18.716 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 26.797 -15.700 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 25.417 -14.630 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 15.836 -13.899 0.000 0.00 0.00 O+0 HETATM 100 C UNK 0 15.041 -12.535 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 15.661 -11.053 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 17.419 -11.270 0.000 0.00 0.00 C+0 HETATM 103 O UNK 0 17.424 -9.336 0.000 0.00 0.00 O+0 HETATM 104 C UNK 0 16.903 -7.753 0.000 0.00 0.00 C+0 HETATM 105 O UNK 0 15.477 -7.031 0.000 0.00 0.00 O+0 HETATM 106 C UNK 0 18.199 -6.726 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 17.780 -5.244 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 18.854 -4.140 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 20.346 -4.518 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 20.765 -6.000 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 19.692 -7.104 0.000 0.00 0.00 C+0 HETATM 112 O UNK 0 21.891 -7.116 0.000 0.00 0.00 O+0 HETATM 113 O UNK 0 21.043 -2.926 0.000 0.00 0.00 O+0 HETATM 114 O UNK 0 18.244 -2.440 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 14.322 -9.785 0.000 0.00 0.00 O+0 HETATM 116 C UNK 0 13.023 -8.521 0.000 0.00 0.00 C+0 HETATM 117 O UNK 0 12.036 -9.753 0.000 0.00 0.00 O+0 HETATM 118 C UNK 0 11.787 -7.207 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 10.546 -8.119 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 9.136 -7.500 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 8.967 -5.970 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 10.207 -5.058 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 11.618 -5.676 0.000 0.00 0.00 C+0 HETATM 124 O UNK 0 11.408 -4.109 0.000 0.00 0.00 O+0 HETATM 125 C UNK 0 11.889 -2.584 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 11.432 -1.077 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 12.460 0.122 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 14.001 -0.171 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 14.798 1.245 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 16.366 1.668 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 16.705 3.203 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 15.607 4.297 0.000 0.00 0.00 C+0 HETATM 133 O UNK 0 16.393 5.674 0.000 0.00 0.00 O+0 HETATM 134 C UNK 0 14.114 3.882 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 13.698 2.369 0.000 0.00 0.00 C+0 HETATM 136 O UNK 0 12.289 1.681 0.000 0.00 0.00 O+0 HETATM 137 O UNK 0 12.073 2.531 0.000 0.00 0.00 O+0 HETATM 138 O UNK 0 13.553 5.432 0.000 0.00 0.00 O+0 HETATM 139 O UNK 0 12.901 5.000 0.000 0.00 0.00 O+0 HETATM 140 C UNK 0 17.805 0.905 0.000 0.00 0.00 C+0 HETATM 141 O UNK 0 18.650 2.187 0.000 0.00 0.00 O+0 HETATM 142 O UNK 0 19.121 -0.027 0.000 0.00 0.00 O+0 HETATM 143 C UNK 0 14.481 -1.695 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 13.422 -2.838 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 15.669 -2.742 0.000 0.00 0.00 C+0 HETATM 146 O UNK 0 16.324 -1.340 0.000 0.00 0.00 O+0 HETATM 147 O UNK 0 16.751 -3.861 0.000 0.00 0.00 O+0 HETATM 148 O UNK 0 9.852 -0.672 0.000 0.00 0.00 O+0 HETATM 149 O UNK 0 9.182 -3.772 0.000 0.00 0.00 O+0 HETATM 150 O UNK 0 7.382 -5.563 0.000 0.00 0.00 O+0 HETATM 151 O UNK 0 7.829 -8.469 0.000 0.00 0.00 O+0 HETATM 152 O UNK 0 13.497 -13.074 0.000 0.00 0.00 O+0 HETATM 153 O UNK 0 26.086 -12.254 0.000 0.00 0.00 O+0 HETATM 154 O UNK 0 26.865 -11.417 0.000 0.00 0.00 O+0 HETATM 155 O UNK 0 28.085 -9.100 0.000 0.00 0.00 O+0 HETATM 156 O UNK 0 29.313 -8.279 0.000 0.00 0.00 O+0 HETATM 157 O UNK 0 29.494 -5.293 0.000 0.00 0.00 O+0 HETATM 158 O UNK 0 22.863 0.093 0.000 0.00 0.00 O+0 HETATM 159 C UNK 0 22.100 1.493 0.000 0.00 0.00 C+0 HETATM 160 O UNK 0 20.591 2.090 0.000 0.00 0.00 O+0 HETATM 161 C UNK 0 22.394 3.076 0.000 0.00 0.00 C+0 HETATM 162 C UNK 0 21.610 4.402 0.000 0.00 0.00 C+0 HETATM 163 C UNK 0 22.367 5.744 0.000 0.00 0.00 C+0 HETATM 164 C UNK 0 23.907 5.759 0.000 0.00 0.00 C+0 HETATM 165 C UNK 0 24.690 4.433 0.000 0.00 0.00 C+0 HETATM 166 C UNK 0 23.934 3.092 0.000 0.00 0.00 C+0 HETATM 167 O UNK 0 26.314 4.311 0.000 0.00 0.00 O+0 HETATM 168 O UNK 0 24.604 7.234 0.000 0.00 0.00 O+0 HETATM 169 O UNK 0 21.530 7.139 0.000 0.00 0.00 O+0 CONECT 1 2 147 CONECT 2 1 3 7 CONECT 3 2 4 142 CONECT 4 3 5 158 CONECT 5 4 6 9 CONECT 6 5 7 8 CONECT 7 6 2 CONECT 8 6 CONECT 9 5 10 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 17 CONECT 13 12 14 CONECT 14 13 15 157 CONECT 15 14 16 156 CONECT 16 15 17 155 CONECT 17 16 12 18 CONECT 18 17 19 CONECT 19 18 20 24 CONECT 20 19 21 154 CONECT 21 20 22 153 CONECT 22 21 23 39 CONECT 23 22 24 25 CONECT 24 23 19 CONECT 25 23 26 27 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 29 102 CONECT 29 28 30 99 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 39 CONECT 35 34 36 CONECT 36 35 37 42 CONECT 37 36 38 41 CONECT 38 37 39 40 CONECT 39 38 34 22 CONECT 40 38 CONECT 41 37 CONECT 42 36 43 CONECT 43 42 44 48 CONECT 44 43 45 98 CONECT 45 44 46 97 CONECT 46 45 47 96 CONECT 47 46 48 CONECT 48 47 43 49 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 CONECT 52 51 53 82 CONECT 53 52 54 84 CONECT 54 53 55 74 CONECT 55 54 56 81 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 65 CONECT 61 60 62 CONECT 62 61 63 80 CONECT 63 62 64 79 CONECT 64 63 65 78 CONECT 65 64 60 66 CONECT 66 65 67 71 CONECT 67 66 68 77 CONECT 68 67 69 76 CONECT 69 68 70 75 CONECT 70 69 71 CONECT 71 70 66 72 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 54 CONECT 75 69 CONECT 76 68 CONECT 77 67 CONECT 78 64 CONECT 79 63 CONECT 80 62 CONECT 81 55 82 CONECT 82 81 52 83 CONECT 83 82 CONECT 84 53 85 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 85 88 92 CONECT 88 87 89 CONECT 89 88 90 95 CONECT 90 89 91 94 CONECT 91 90 92 93 CONECT 92 91 87 CONECT 93 91 CONECT 94 90 CONECT 95 89 CONECT 96 46 CONECT 97 45 CONECT 98 44 CONECT 99 29 100 CONECT 100 99 101 152 CONECT 101 100 102 115 CONECT 102 101 28 103 CONECT 103 102 104 CONECT 104 103 105 106 CONECT 105 104 CONECT 106 104 107 111 CONECT 107 106 108 CONECT 108 107 109 114 CONECT 109 108 110 113 CONECT 110 109 111 112 CONECT 111 110 106 CONECT 112 110 CONECT 113 109 CONECT 114 108 CONECT 115 101 116 CONECT 116 115 117 118 CONECT 117 116 CONECT 118 116 119 123 CONECT 119 118 120 CONECT 120 119 121 151 CONECT 121 120 122 150 CONECT 122 121 123 149 CONECT 123 122 118 124 CONECT 124 123 125 CONECT 125 124 126 144 CONECT 126 125 127 148 CONECT 127 126 128 136 CONECT 128 127 129 143 CONECT 129 128 130 135 CONECT 130 129 131 140 CONECT 131 130 132 CONECT 132 131 133 134 CONECT 133 132 CONECT 134 132 135 138 139 CONECT 135 134 129 136 137 CONECT 136 135 127 CONECT 137 135 CONECT 138 134 CONECT 139 134 CONECT 140 130 141 142 CONECT 141 140 CONECT 142 140 3 CONECT 143 128 144 145 CONECT 144 143 125 CONECT 145 143 146 147 CONECT 146 145 CONECT 147 145 1 CONECT 148 126 CONECT 149 122 CONECT 150 121 CONECT 151 120 CONECT 152 100 CONECT 153 21 CONECT 154 20 CONECT 155 16 CONECT 156 15 CONECT 157 14 CONECT 158 4 159 CONECT 159 158 160 161 CONECT 160 159 CONECT 161 159 162 166 CONECT 162 161 163 CONECT 163 162 164 169 CONECT 164 163 165 168 CONECT 165 164 166 167 CONECT 166 165 161 CONECT 167 165 CONECT 168 164 CONECT 169 163 MASTER 0 0 0 0 0 0 0 0 169 0 376 0 END 3D PDB for HMDB0302797 (Oenotherin)COMPND HMDB0302797 HETATM 1 O1 UNL 1 -10.986 2.965 -2.913 1.00 0.00 O HETATM 2 C1 UNL 1 -10.185 2.700 -1.943 1.00 0.00 C HETATM 3 O2 UNL 1 -9.037 3.306 -1.656 1.00 0.00 O HETATM 4 C2 UNL 1 -7.706 3.260 -1.948 1.00 0.00 C HETATM 5 C3 UNL 1 -7.022 3.868 -0.709 1.00 0.00 C HETATM 6 O3 UNL 1 -7.411 5.229 -0.725 1.00 0.00 O HETATM 7 C4 UNL 1 -8.384 5.668 0.139 1.00 0.00 C HETATM 8 O4 UNL 1 -8.924 4.825 0.918 1.00 0.00 O HETATM 9 C5 UNL 1 -8.755 7.073 0.128 1.00 0.00 C HETATM 10 C6 UNL 1 -9.759 7.481 0.980 1.00 0.00 C HETATM 11 C7 UNL 1 -10.144 8.793 1.050 1.00 0.00 C HETATM 12 O5 UNL 1 -11.170 9.183 1.916 1.00 0.00 O HETATM 13 C8 UNL 1 -9.538 9.758 0.270 1.00 0.00 C HETATM 14 O6 UNL 1 -9.968 11.075 0.385 1.00 0.00 O HETATM 15 C9 UNL 1 -8.542 9.369 -0.578 1.00 0.00 C HETATM 16 O7 UNL 1 -7.914 10.320 -1.368 1.00 0.00 O HETATM 17 C10 UNL 1 -8.152 8.026 -0.653 1.00 0.00 C HETATM 18 C11 UNL 1 -5.570 3.738 -0.744 1.00 0.00 C HETATM 19 O8 UNL 1 -4.872 4.164 0.399 1.00 0.00 O HETATM 20 C12 UNL 1 -5.294 4.285 1.686 1.00 0.00 C HETATM 21 O9 UNL 1 -5.282 5.476 2.214 1.00 0.00 O HETATM 22 C13 UNL 1 -5.768 3.218 2.574 1.00 0.00 C HETATM 23 C14 UNL 1 -6.940 3.473 3.259 1.00 0.00 C HETATM 24 C15 UNL 1 -7.479 2.537 4.085 1.00 0.00 C HETATM 25 O10 UNL 1 -8.667 2.822 4.759 1.00 0.00 O HETATM 26 C16 UNL 1 -6.861 1.338 4.246 1.00 0.00 C HETATM 27 O11 UNL 1 -7.458 0.410 5.089 1.00 0.00 O HETATM 28 C17 UNL 1 -5.688 1.069 3.579 1.00 0.00 C HETATM 29 O12 UNL 1 -5.163 -0.202 3.838 1.00 0.00 O HETATM 30 C18 UNL 1 -5.075 1.977 2.713 1.00 0.00 C HETATM 31 O13 UNL 1 -3.955 1.821 2.039 1.00 0.00 O HETATM 32 C19 UNL 1 -2.712 1.360 1.773 1.00 0.00 C HETATM 33 C20 UNL 1 -2.365 0.010 1.670 1.00 0.00 C HETATM 34 C21 UNL 1 -1.057 -0.395 1.394 1.00 0.00 C HETATM 35 C22 UNL 1 -0.085 0.582 1.187 1.00 0.00 C HETATM 36 C23 UNL 1 -0.390 1.943 1.305 1.00 0.00 C HETATM 37 O14 UNL 1 0.459 3.058 1.216 1.00 0.00 O HETATM 38 C24 UNL 1 -1.700 2.283 1.591 1.00 0.00 C HETATM 39 O15 UNL 1 -1.953 3.689 1.695 1.00 0.00 O HETATM 40 C25 UNL 1 1.238 0.360 0.451 1.00 0.00 C HETATM 41 C26 UNL 1 2.257 -0.430 0.857 1.00 0.00 C HETATM 42 C27 UNL 1 3.619 -0.232 0.481 1.00 0.00 C HETATM 43 C28 UNL 1 3.922 0.816 -0.384 1.00 0.00 C HETATM 44 O16 UNL 1 5.302 1.014 -0.712 1.00 0.00 O HETATM 45 C29 UNL 1 5.534 2.166 -1.508 1.00 0.00 C HETATM 46 C30 UNL 1 5.799 1.890 -2.830 1.00 0.00 C HETATM 47 C31 UNL 1 6.315 0.554 -3.169 1.00 0.00 C HETATM 48 O17 UNL 1 6.098 -0.125 -4.164 1.00 0.00 O HETATM 49 O18 UNL 1 7.165 0.025 -2.246 1.00 0.00 O HETATM 50 C32 UNL 1 7.894 -1.037 -1.934 1.00 0.00 C HETATM 51 C33 UNL 1 9.228 -0.928 -2.926 1.00 0.00 C HETATM 52 O19 UNL 1 8.965 -1.702 -4.013 1.00 0.00 O HETATM 53 O20 UNL 1 9.388 0.393 -3.151 1.00 0.00 O HETATM 54 C34 UNL 1 9.235 1.167 -2.035 1.00 0.00 C HETATM 55 C35 UNL 1 10.427 2.196 -2.018 1.00 0.00 C HETATM 56 O21 UNL 1 10.001 2.988 -0.977 1.00 0.00 O HETATM 57 C36 UNL 1 10.596 3.711 -0.040 1.00 0.00 C HETATM 58 O22 UNL 1 9.746 4.287 0.782 1.00 0.00 O HETATM 59 C37 UNL 1 11.970 4.000 0.268 1.00 0.00 C HETATM 60 C38 UNL 1 12.205 5.396 0.305 1.00 0.00 C HETATM 61 C39 UNL 1 13.404 5.954 0.617 1.00 0.00 C HETATM 62 O23 UNL 1 13.606 7.322 0.651 1.00 0.00 O HETATM 63 C40 UNL 1 14.456 5.080 0.917 1.00 0.00 C HETATM 64 O24 UNL 1 15.658 5.621 1.227 1.00 0.00 O HETATM 65 C41 UNL 1 14.238 3.719 0.886 1.00 0.00 C HETATM 66 O25 UNL 1 15.335 2.971 1.215 1.00 0.00 O HETATM 67 C42 UNL 1 12.998 3.141 0.560 1.00 0.00 C HETATM 68 C43 UNL 1 12.922 1.638 0.599 1.00 0.00 C HETATM 69 C44 UNL 1 11.960 0.908 1.230 1.00 0.00 C HETATM 70 C45 UNL 1 12.247 -0.463 1.596 1.00 0.00 C HETATM 71 C46 UNL 1 13.458 -1.035 1.298 1.00 0.00 C HETATM 72 O26 UNL 1 13.720 -2.375 1.669 1.00 0.00 O HETATM 73 C47 UNL 1 14.399 -0.327 0.655 1.00 0.00 C HETATM 74 O27 UNL 1 15.678 -0.805 0.287 1.00 0.00 O HETATM 75 C48 UNL 1 14.135 1.018 0.294 1.00 0.00 C HETATM 76 O28 UNL 1 15.114 1.701 -0.394 1.00 0.00 O HETATM 77 C49 UNL 1 10.513 1.161 1.394 1.00 0.00 C HETATM 78 O29 UNL 1 10.114 1.265 2.581 1.00 0.00 O HETATM 79 O30 UNL 1 9.543 1.280 0.355 1.00 0.00 O HETATM 80 C50 UNL 1 9.436 0.452 -0.742 1.00 0.00 C HETATM 81 C51 UNL 1 8.610 -0.827 -0.628 1.00 0.00 C HETATM 82 O31 UNL 1 9.564 -1.902 -0.526 1.00 0.00 O HETATM 83 C52 UNL 1 9.766 -2.762 0.492 1.00 0.00 C HETATM 84 O32 UNL 1 9.003 -2.627 1.493 1.00 0.00 O HETATM 85 C53 UNL 1 10.783 -3.810 0.521 1.00 0.00 C HETATM 86 C54 UNL 1 11.650 -3.954 -0.545 1.00 0.00 C HETATM 87 C55 UNL 1 12.636 -4.957 -0.510 1.00 0.00 C HETATM 88 O33 UNL 1 13.493 -5.087 -1.572 1.00 0.00 O HETATM 89 C56 UNL 1 12.732 -5.778 0.568 1.00 0.00 C HETATM 90 O34 UNL 1 13.737 -6.782 0.567 1.00 0.00 O HETATM 91 C57 UNL 1 11.878 -5.650 1.637 1.00 0.00 C HETATM 92 O35 UNL 1 12.026 -6.511 2.694 1.00 0.00 O HETATM 93 C58 UNL 1 10.893 -4.638 1.590 1.00 0.00 C HETATM 94 C59 UNL 1 5.968 2.978 -3.649 1.00 0.00 C HETATM 95 C60 UNL 1 5.892 4.283 -3.149 1.00 0.00 C HETATM 96 O36 UNL 1 6.070 5.396 -3.980 1.00 0.00 O HETATM 97 C61 UNL 1 5.639 4.492 -1.802 1.00 0.00 C HETATM 98 O37 UNL 1 5.578 5.792 -1.319 1.00 0.00 O HETATM 99 C62 UNL 1 5.458 3.429 -0.975 1.00 0.00 C HETATM 100 O38 UNL 1 5.211 3.615 0.382 1.00 0.00 O HETATM 101 C63 UNL 1 2.938 1.592 -0.843 1.00 0.00 C HETATM 102 O39 UNL 1 3.162 2.622 -1.720 1.00 0.00 O HETATM 103 C64 UNL 1 1.597 1.373 -0.442 1.00 0.00 C HETATM 104 O40 UNL 1 0.634 2.191 -1.019 1.00 0.00 O HETATM 105 C65 UNL 1 2.078 -1.863 1.206 1.00 0.00 C HETATM 106 O41 UNL 1 2.678 -2.331 2.166 1.00 0.00 O HETATM 107 O42 UNL 1 1.224 -2.721 0.456 1.00 0.00 O HETATM 108 C66 UNL 1 0.917 -2.573 -0.931 1.00 0.00 C HETATM 109 C67 UNL 1 -0.606 -2.453 -1.187 1.00 0.00 C HETATM 110 O43 UNL 1 -0.867 -3.069 -2.397 1.00 0.00 O HETATM 111 C68 UNL 1 -2.230 -3.071 -2.598 1.00 0.00 C HETATM 112 O44 UNL 1 -2.725 -1.775 -2.448 1.00 0.00 O HETATM 113 C69 UNL 1 -3.022 -3.934 -1.629 1.00 0.00 C HETATM 114 O45 UNL 1 -4.357 -3.748 -1.802 1.00 0.00 O HETATM 115 C70 UNL 1 -5.394 -4.377 -2.397 1.00 0.00 C HETATM 116 O46 UNL 1 -5.680 -4.125 -3.647 1.00 0.00 O HETATM 117 C71 UNL 1 -6.322 -5.376 -1.821 1.00 0.00 C HETATM 118 C72 UNL 1 -6.355 -6.622 -2.424 1.00 0.00 C HETATM 119 C73 UNL 1 -7.151 -7.673 -1.963 1.00 0.00 C HETATM 120 O47 UNL 1 -7.157 -8.925 -2.597 1.00 0.00 O HETATM 121 C74 UNL 1 -7.923 -7.440 -0.870 1.00 0.00 C HETATM 122 O48 UNL 1 -8.754 -8.465 -0.352 1.00 0.00 O HETATM 123 C75 UNL 1 -7.890 -6.192 -0.269 1.00 0.00 C HETATM 124 O49 UNL 1 -8.751 -6.127 0.860 1.00 0.00 O HETATM 125 C76 UNL 1 -7.123 -5.136 -0.699 1.00 0.00 C HETATM 126 O50 UNL 1 -7.139 -3.887 -0.077 1.00 0.00 O HETATM 127 C77 UNL 1 -7.842 -2.696 -0.393 1.00 0.00 C HETATM 128 C78 UNL 1 -8.200 -2.162 -1.598 1.00 0.00 C HETATM 129 C79 UNL 1 -8.922 -0.967 -1.648 1.00 0.00 C HETATM 130 C80 UNL 1 -9.225 -0.374 -0.394 1.00 0.00 C HETATM 131 C81 UNL 1 -8.888 -0.867 0.826 1.00 0.00 C HETATM 132 C82 UNL 1 -8.191 -2.039 0.805 1.00 0.00 C HETATM 133 O51 UNL 1 -7.841 -2.560 2.072 1.00 0.00 O HETATM 134 O52 UNL 1 -9.370 -0.018 1.820 1.00 0.00 O HETATM 135 C83 UNL 1 -10.391 0.790 1.247 1.00 0.00 C HETATM 136 O53 UNL 1 -10.545 2.002 1.864 1.00 0.00 O HETATM 137 C84 UNL 1 -9.778 0.949 -0.149 1.00 0.00 C HETATM 138 C85 UNL 1 -10.648 1.588 -1.085 1.00 0.00 C HETATM 139 C86 UNL 1 -11.904 1.124 -1.125 1.00 0.00 C HETATM 140 C87 UNL 1 -12.220 0.020 -0.231 1.00 0.00 C HETATM 141 O54 UNL 1 -12.947 -0.921 -0.637 1.00 0.00 O HETATM 142 C88 UNL 1 -11.674 0.025 1.155 1.00 0.00 C HETATM 143 O55 UNL 1 -11.590 -1.261 1.615 1.00 0.00 O HETATM 144 O56 UNL 1 -12.699 0.651 1.917 1.00 0.00 O HETATM 145 C89 UNL 1 -9.482 -0.270 -2.820 1.00 0.00 C HETATM 146 O57 UNL 1 -10.598 -0.495 -3.507 1.00 0.00 O HETATM 147 O58 UNL 1 -8.843 0.791 -3.363 1.00 0.00 O HETATM 148 C90 UNL 1 -7.556 1.226 -3.418 1.00 0.00 C HETATM 149 C91 UNL 1 -7.075 1.933 -2.204 1.00 0.00 C HETATM 150 O59 UNL 1 -5.695 2.197 -2.460 1.00 0.00 O HETATM 151 C92 UNL 1 -5.147 2.345 -1.157 1.00 0.00 C HETATM 152 O60 UNL 1 -3.789 2.267 -1.333 1.00 0.00 O HETATM 153 C93 UNL 1 -2.659 -3.580 -0.171 1.00 0.00 C HETATM 154 O61 UNL 1 -2.817 -4.796 0.515 1.00 0.00 O HETATM 155 C94 UNL 1 -3.675 -5.063 1.583 1.00 0.00 C HETATM 156 O62 UNL 1 -4.362 -4.122 1.966 1.00 0.00 O HETATM 157 C95 UNL 1 -3.670 -6.415 2.144 1.00 0.00 C HETATM 158 C96 UNL 1 -2.820 -7.352 1.499 1.00 0.00 C HETATM 159 C97 UNL 1 -2.753 -8.665 1.973 1.00 0.00 C HETATM 160 O63 UNL 1 -1.925 -9.573 1.348 1.00 0.00 O HETATM 161 C98 UNL 1 -3.501 -9.079 3.066 1.00 0.00 C HETATM 162 O64 UNL 1 -3.417 -10.388 3.529 1.00 0.00 O HETATM 163 C99 UNL 1 -4.324 -8.154 3.680 1.00 0.00 C HETATM 164 O65 UNL 1 -5.074 -8.545 4.761 1.00 0.00 O HETATM 165 CA0 UNL 1 -4.366 -6.857 3.183 1.00 0.00 C HETATM 166 CA1 UNL 1 -1.189 -3.303 -0.094 1.00 0.00 C HETATM 167 O66 UNL 1 -0.667 -2.966 1.124 1.00 0.00 O HETATM 168 CA2 UNL 1 -0.663 -1.799 1.806 1.00 0.00 C HETATM 169 O67 UNL 1 -0.201 -2.133 3.044 1.00 0.00 O HETATM 170 H1 UNL 1 -7.394 3.924 -2.795 1.00 0.00 H HETATM 171 H2 UNL 1 -7.517 3.341 0.141 1.00 0.00 H HETATM 172 H3 UNL 1 -10.275 6.776 1.609 1.00 0.00 H HETATM 173 H4 UNL 1 -11.616 8.477 2.470 1.00 0.00 H HETATM 174 H5 UNL 1 -10.678 11.399 1.015 1.00 0.00 H HETATM 175 H6 UNL 1 -8.167 11.282 -1.318 1.00 0.00 H HETATM 176 H7 UNL 1 -7.362 7.719 -1.321 1.00 0.00 H HETATM 177 H8 UNL 1 -5.189 4.420 -1.574 1.00 0.00 H HETATM 178 H9 UNL 1 -7.469 4.442 3.165 1.00 0.00 H HETATM 179 H10 UNL 1 -9.065 3.741 4.610 1.00 0.00 H HETATM 180 H11 UNL 1 -8.319 0.610 5.580 1.00 0.00 H HETATM 181 H12 UNL 1 -5.566 -0.857 4.450 1.00 0.00 H HETATM 182 H13 UNL 1 -3.266 -0.728 1.708 1.00 0.00 H HETATM 183 H14 UNL 1 1.473 2.908 1.146 1.00 0.00 H HETATM 184 H15 UNL 1 -1.291 4.394 1.577 1.00 0.00 H HETATM 185 H16 UNL 1 4.420 -0.857 0.840 1.00 0.00 H HETATM 186 H17 UNL 1 7.602 -2.003 -2.255 1.00 0.00 H HETATM 187 H18 UNL 1 9.989 -1.357 -2.307 1.00 0.00 H HETATM 188 H19 UNL 1 8.571 -2.573 -3.766 1.00 0.00 H HETATM 189 H20 UNL 1 8.380 1.844 -1.987 1.00 0.00 H HETATM 190 H21 UNL 1 11.366 1.640 -1.868 1.00 0.00 H HETATM 191 H22 UNL 1 10.381 2.752 -2.970 1.00 0.00 H HETATM 192 H23 UNL 1 11.405 6.124 0.101 1.00 0.00 H HETATM 193 H24 UNL 1 12.824 7.923 0.418 1.00 0.00 H HETATM 194 H25 UNL 1 16.499 5.213 1.469 1.00 0.00 H HETATM 195 H26 UNL 1 16.251 3.255 1.477 1.00 0.00 H HETATM 196 H27 UNL 1 11.537 -1.032 2.169 1.00 0.00 H HETATM 197 H28 UNL 1 12.966 -2.839 2.171 1.00 0.00 H HETATM 198 H29 UNL 1 15.756 -1.845 0.471 1.00 0.00 H HETATM 199 H30 UNL 1 15.982 1.241 -0.645 1.00 0.00 H HETATM 200 H31 UNL 1 10.535 0.067 -0.851 1.00 0.00 H HETATM 201 H32 UNL 1 7.984 -0.780 0.262 1.00 0.00 H HETATM 202 H33 UNL 1 11.557 -3.277 -1.391 1.00 0.00 H HETATM 203 H34 UNL 1 14.232 -5.785 -1.579 1.00 0.00 H HETATM 204 H35 UNL 1 13.860 -7.398 1.349 1.00 0.00 H HETATM 205 H36 UNL 1 11.384 -6.380 3.497 1.00 0.00 H HETATM 206 H37 UNL 1 10.259 -4.549 2.442 1.00 0.00 H HETATM 207 H38 UNL 1 6.166 2.856 -4.683 1.00 0.00 H HETATM 208 H39 UNL 1 6.025 6.311 -3.568 1.00 0.00 H HETATM 209 H40 UNL 1 5.389 5.977 -0.325 1.00 0.00 H HETATM 210 H41 UNL 1 5.100 2.805 0.983 1.00 0.00 H HETATM 211 H42 UNL 1 2.435 3.199 -2.064 1.00 0.00 H HETATM 212 H43 UNL 1 -0.334 1.989 -0.966 1.00 0.00 H HETATM 213 H44 UNL 1 1.361 -3.449 -1.419 1.00 0.00 H HETATM 214 H45 UNL 1 1.425 -1.688 -1.379 1.00 0.00 H HETATM 215 H46 UNL 1 -0.934 -1.395 -1.174 1.00 0.00 H HETATM 216 H47 UNL 1 -2.458 -3.430 -3.628 1.00 0.00 H HETATM 217 H48 UNL 1 -3.185 -1.702 -1.532 1.00 0.00 H HETATM 218 H49 UNL 1 -2.708 -4.986 -1.853 1.00 0.00 H HETATM 219 H50 UNL 1 -5.771 -6.885 -3.313 1.00 0.00 H HETATM 220 H51 UNL 1 -6.584 -9.052 -3.400 1.00 0.00 H HETATM 221 H52 UNL 1 -8.740 -9.359 -0.812 1.00 0.00 H HETATM 222 H53 UNL 1 -8.785 -5.265 1.339 1.00 0.00 H HETATM 223 H54 UNL 1 -7.810 -2.677 -2.561 1.00 0.00 H HETATM 224 H55 UNL 1 -8.083 -2.051 2.895 1.00 0.00 H HETATM 225 H56 UNL 1 -11.269 1.955 2.538 1.00 0.00 H HETATM 226 H57 UNL 1 -8.906 1.644 0.033 1.00 0.00 H HETATM 227 H58 UNL 1 -12.606 1.572 -1.815 1.00 0.00 H HETATM 228 H59 UNL 1 -12.505 -1.607 1.666 1.00 0.00 H HETATM 229 H60 UNL 1 -13.187 1.314 1.342 1.00 0.00 H HETATM 230 H61 UNL 1 -7.454 1.928 -4.293 1.00 0.00 H HETATM 231 H62 UNL 1 -6.898 0.365 -3.702 1.00 0.00 H HETATM 232 H63 UNL 1 -7.076 1.348 -1.293 1.00 0.00 H HETATM 233 H64 UNL 1 -5.550 1.563 -0.482 1.00 0.00 H HETATM 234 H65 UNL 1 -3.562 1.649 -2.093 1.00 0.00 H HETATM 235 H66 UNL 1 -3.294 -2.812 0.258 1.00 0.00 H HETATM 236 H67 UNL 1 -2.244 -7.068 0.656 1.00 0.00 H HETATM 237 H68 UNL 1 -1.898 -10.516 1.639 1.00 0.00 H HETATM 238 H69 UNL 1 -2.876 -11.144 3.193 1.00 0.00 H HETATM 239 H70 UNL 1 -5.041 -9.515 5.110 1.00 0.00 H HETATM 240 H71 UNL 1 -5.060 -6.164 3.714 1.00 0.00 H HETATM 241 H72 UNL 1 -0.712 -4.317 -0.329 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 138 CONECT 3 4 CONECT 4 5 149 170 CONECT 5 6 18 171 CONECT 6 7 CONECT 7 8 8 9 CONECT 9 10 10 17 CONECT 10 11 172 CONECT 11 12 13 13 CONECT 12 173 CONECT 13 14 15 CONECT 14 174 CONECT 15 16 17 17 CONECT 16 175 CONECT 17 176 CONECT 18 19 151 177 CONECT 19 20 CONECT 20 21 21 22 CONECT 22 23 23 30 CONECT 23 24 178 CONECT 24 25 26 26 CONECT 25 179 CONECT 26 27 28 CONECT 27 180 CONECT 28 29 30 30 CONECT 29 181 CONECT 30 31 CONECT 31 32 CONECT 32 33 33 38 CONECT 33 34 182 CONECT 34 35 35 168 CONECT 35 36 40 CONECT 36 37 38 38 CONECT 37 183 CONECT 38 39 CONECT 39 184 CONECT 40 41 41 103 CONECT 41 42 105 CONECT 42 43 43 185 CONECT 43 44 101 CONECT 44 45 CONECT 45 46 99 99 CONECT 46 47 94 94 CONECT 47 48 48 49 CONECT 49 50 CONECT 50 51 81 186 CONECT 51 52 53 187 CONECT 52 188 CONECT 53 54 CONECT 54 55 80 189 CONECT 55 56 190 191 CONECT 56 57 CONECT 57 58 58 59 CONECT 59 60 60 67 CONECT 60 61 192 CONECT 61 62 63 63 CONECT 62 193 CONECT 63 64 65 CONECT 64 194 CONECT 65 66 67 67 CONECT 66 195 CONECT 67 68 CONECT 68 69 75 75 CONECT 69 70 70 77 CONECT 70 71 196 CONECT 71 72 73 73 CONECT 72 197 CONECT 73 74 75 CONECT 74 198 CONECT 75 76 CONECT 76 199 CONECT 77 78 78 79 CONECT 79 80 CONECT 80 81 200 CONECT 81 82 201 CONECT 82 83 CONECT 83 84 84 85 CONECT 85 86 86 93 CONECT 86 87 202 CONECT 87 88 89 89 CONECT 88 203 CONECT 89 90 91 CONECT 90 204 CONECT 91 92 93 93 CONECT 92 205 CONECT 93 206 CONECT 94 95 207 CONECT 95 96 97 97 CONECT 96 208 CONECT 97 98 99 CONECT 98 209 CONECT 99 100 CONECT 100 210 CONECT 101 102 103 103 CONECT 102 211 CONECT 103 104 CONECT 104 212 CONECT 105 106 106 107 CONECT 107 108 CONECT 108 109 213 214 CONECT 109 110 166 215 CONECT 110 111 CONECT 111 112 113 216 CONECT 112 217 CONECT 113 114 153 218 CONECT 114 115 CONECT 115 116 116 117 CONECT 117 118 118 125 CONECT 118 119 219 CONECT 119 120 121 121 CONECT 120 220 CONECT 121 122 123 CONECT 122 221 CONECT 123 124 125 125 CONECT 124 222 CONECT 125 126 CONECT 126 127 CONECT 127 128 132 132 CONECT 128 129 129 223 CONECT 129 130 145 CONECT 130 131 131 137 CONECT 131 132 134 CONECT 132 133 CONECT 133 224 CONECT 134 135 CONECT 135 136 137 142 CONECT 136 225 CONECT 137 138 226 CONECT 138 139 139 CONECT 139 140 227 CONECT 140 141 141 142 CONECT 142 143 144 CONECT 143 228 CONECT 144 229 CONECT 145 146 146 147 CONECT 147 148 CONECT 148 149 230 231 CONECT 149 150 232 CONECT 150 151 CONECT 151 152 233 CONECT 152 234 CONECT 153 154 166 235 CONECT 154 155 CONECT 155 156 156 157 CONECT 157 158 158 165 CONECT 158 159 236 CONECT 159 160 161 161 CONECT 160 237 CONECT 161 162 163 CONECT 162 238 CONECT 163 164 165 165 CONECT 164 239 CONECT 165 240 CONECT 166 167 241 CONECT 167 168 CONECT 168 169 169 END SMILES for HMDB0302797 (Oenotherin)OC1O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]2[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=C(O)C(O)=C2C(=C1)C(=O)OC[C@H]1OC(O)[C@@H]3OC(=O)C4=CC(O)=C(O)C(O)=C4OC4=C(O)C5=C6C7C(=CC(=O)C(O)(O)[C@@]7(O)O5)C(=O)O[C@@H]5[C@@H](COC(=O)C6=C4)OC(O)[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4OC4=C(O)C(O)=C2C(=C4)C(=O)O[C@H]1[C@@H]3OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@H]5OC(=O)C1=CC(O)=C(O)C(O)=C1 INCHI for HMDB0302797 (Oenotherin)InChI=1S/C102H72O67/c103-31-1-19(2-32(104)55(31)115)86(133)163-80-76-45(16-151-89(136)22-7-37(109)58(118)66(126)49(22)50-23(92(139)160-76)8-38(110)59(119)67(50)127)157-98(145)83(80)166-95(142)28-9-39(111)60(120)70(130)73(28)154-42-12-24-51(68(128)63(42)123)52-25-13-43(64(124)69(52)129)155-74-29(10-40(112)61(121)71(74)131)96(143)168-85-82(165-88(135)21-5-35(107)57(117)36(108)6-21)78-47(159-100(85)147)18-153-91(138)26-14-44(65(125)79-53(26)54-27(94(141)162-78)15-48(114)101(148,149)102(54,150)169-79)156-75-30(11-41(113)62(122)72(75)132)97(144)167-84-81(164-87(134)20-3-33(105)56(116)34(106)4-20)77(161-93(25)140)46(158-99(84)146)17-152-90(24)137/h1-15,45-47,54,76-78,80-85,98-100,103-113,115-132,145-150H,16-18H2/t45-,46-,47-,54?,76-,77-,78-,80+,81+,82+,83-,84-,85-,98?,99?,100?,102+/m1/s1 3D Structure for HMDB0302797 (Oenotherin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C102H72O67 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 2369.6229 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 2368.222681978 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-12-yl 2-{[(11R,12S,13R,14R,25S,39R,42R,59R,60S)-4,5,6,24,24,25,28,32,33,34,40,49,50,53,54,65-hexadecahydroxy-9,17,23,37,45,57,62-heptaoxo-12,60-bis(3,4,5-trihydroxybenzoyloxy)-2,10,16,26,30,38,41,44,58,63,64-undecaoxadodecacyclo[37.15.6.2¹¹,¹⁴.2¹³,²¹.1¹⁸,²⁹.0³,⁸.0¹⁹,²⁷.0²⁰,²⁵.0³¹,³⁶.0⁴²,⁵⁹.0⁴⁶,⁵¹.0⁵²,⁵⁶]pentahexaconta-1(54),3,5,7,18(61),19(27),21,28,31,33,35,46,48,50,52,55-hexadecaen-48-yl]oxy}-3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-12-yl 2-{[(11R,12S,13R,14R,25S,39R,42R,59R,60S)-4,5,6,24,24,25,28,32,33,34,40,49,50,53,54,65-hexadecahydroxy-9,17,23,37,45,57,62-heptaoxo-12,60-bis(3,4,5-trihydroxybenzoyloxy)-2,10,16,26,30,38,41,44,58,63,64-undecaoxadodecacyclo[37.15.6.2¹¹,¹⁴.2¹³,²¹.1¹⁸,²⁹.0³,⁸.0¹⁹,²⁷.0²⁰,²⁵.0³¹,³⁶.0⁴²,⁵⁹.0⁴⁶,⁵¹.0⁵²,⁵⁶]pentahexaconta-1(54),3,5,7,18(61),19(27),21,28,31,33,35,46,48,50,52,55-hexadecaen-48-yl]oxy}-3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC1O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]2[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=C(O)C(O)=C2C(=C1)C(=O)OC[C@H]1OC(O)[C@@H]3OC(=O)C4=CC(O)=C(O)C(O)=C4OC4=C(O)C5=C6C7C(=CC(=O)C(O)(O)[C@@]7(O)O5)C(=O)O[C@@H]5[C@@H](COC(=O)C6=C4)OC(O)[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4OC4=C(O)C(O)=C2C(=C4)C(=O)O[C@H]1[C@@H]3OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@H]5OC(=O)C1=CC(O)=C(O)C(O)=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C102H72O67/c103-31-1-19(2-32(104)55(31)115)86(133)163-80-76-45(16-151-89(136)22-7-37(109)58(118)66(126)49(22)50-23(92(139)160-76)8-38(110)59(119)67(50)127)157-98(145)83(80)166-95(142)28-9-39(111)60(120)70(130)73(28)154-42-12-24-51(68(128)63(42)123)52-25-13-43(64(124)69(52)129)155-74-29(10-40(112)61(121)71(74)131)96(143)168-85-82(165-88(135)21-5-35(107)57(117)36(108)6-21)78-47(159-100(85)147)18-153-91(138)26-14-44(65(125)79-53(26)54-27(94(141)162-78)15-48(114)101(148,149)102(54,150)169-79)156-75-30(11-41(113)62(122)72(75)132)97(144)167-84-81(164-87(134)20-3-33(105)56(116)34(106)4-20)77(161-93(25)140)46(158-99(84)146)17-152-90(24)137/h1-15,45-47,54,76-78,80-85,98-100,103-113,115-132,145-150H,16-18H2/t45-,46-,47-,54?,76-,77-,78-,80+,81+,82+,83-,84-,85-,98?,99?,100?,102+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RDGXVBJDIDOODN-DKGFRMGKSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic oxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Organooxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Carbohydrates and carbohydrate conjugates | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | O-glycosyl compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB006297 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 16133867 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
