Showing metabocard for Oenothein A (HMDB0302796)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-23 20:44:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-23 20:44:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0302796 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Oenothein A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Oenothein a is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Oenothein a can be found in evening primrose, which makes oenothein a a potential biomarker for the consumption of this food product. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0302796 (Oenothein A)
Mrv0541 02241223352D
168186 0 0 0 0 999 V2000
9.1183 -7.1480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4845 -6.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.8272 -7.1480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.2933 -7.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2933 -7.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8351 -6.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1934 -6.0481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8272 -5.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8272 -4.7656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4527 -10.4469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4527 -9.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0941 -9.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0941 -8.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4527 -7.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4527 -6.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0941 -5.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0941 -5.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4527 -4.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4527 -3.8492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.7196 -5.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7196 -5.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9859 -4.6736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2173 10.4469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2173 9.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5765 9.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5765 8.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2173 7.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2173 6.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5765 5.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5765 5.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2173 4.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2173 3.8486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2173 3.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5765 2.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5765 1.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2173 1.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2173 0.5495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6841 9.6219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9510 9.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9510 8.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6841 7.9724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6841 6.3230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9510 5.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9510 5.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6841 4.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6841 1.3742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9510 1.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9510 2.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6841 3.0236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3846 5.5894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8428 6.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1097 6.7812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2853 6.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6439 6.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3690 5.8649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5440 5.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5440 5.0399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5679 3.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5679 2.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.2771 7.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for HMDB0302796 (Oenothein A)HMDB0302796
RDKit 3D
Oenothein A
240258 0 0 0 0 0 0 0 0999 V2000
6.6963 4.6346 2.5697 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0079 4.7356 2.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7295 3.6307 2.3204 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1361 2.3721 2.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8369 1.2677 2.2833 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8874 1.1563 1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2865 -0.2357 1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6245 -0.1949 0.6370 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1781 -1.1429 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4274 -1.0537 -0.2435 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1793 -1.9533 -1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5097 -3.0442 -0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4341 -3.5797 -1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0613 -3.0480 -2.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9754 -3.6031 -3.1909 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7038 -1.9536 -3.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2191 -1.4981 -4.2261 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7795 -1.4215 -2.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4765 -0.4173 -3.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8620 0.8584 -2.7264 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5495 1.6928 -3.6507 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8623 1.2952 -4.9418 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5350 2.1771 -5.7731 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4676 0.0048 -5.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7867 -0.3541 -6.6288 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8054 -0.8147 -4.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4861 -2.0562 -4.9464 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6448 1.4076 -1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7866 1.9311 -0.9779 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4845 1.3536 -0.7853 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6584 1.9400 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1618 1.8444 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8233 0.6323 -0.7872 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3340 2.3632 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0796 2.0006 1.1770 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3680 0.9875 1.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2076 0.0343 0.9333 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8136 0.8005 3.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4314 1.0689 3.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8574 0.3389 4.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5203 -0.5704 5.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8318 -1.2171 6.2919 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8416 -0.8150 5.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4764 -1.7425 5.8565 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4689 -0.1182 3.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7960 -0.4690 3.8454 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3859 0.3752 4.6856 O 0 0 0 0 0 0 0 0 0 0 0 0
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165238 1 0
167239 1 0
168240 1 0
M END
3D SDF for HMDB0302796 (Oenothein A)
Mrv0541 02241223352D
168186 0 0 0 0 999 V2000
9.1183 -7.1480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4845 -6.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2173 -6.7812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8272 -7.1480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8272 -7.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5602 -8.3393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2933 -7.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2933 -7.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8351 -6.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1934 -6.0481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8272 -5.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8272 -4.7656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4527 -10.4469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4527 -9.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0941 -9.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0941 -8.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4527 -7.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.0941 -5.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4527 -4.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.2173 10.4469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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10.2173 7.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.5765 5.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2173 4.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2173 3.8486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2173 3.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5765 2.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5765 1.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2173 1.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2173 0.5495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6841 9.6219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9510 9.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9510 8.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6841 7.9724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6841 6.3230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9510 5.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9510 5.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6841 4.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6841 1.3742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9510 1.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9510 2.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6841 3.0236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3846 5.5894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8428 6.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1097 6.7812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2853 6.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6439 6.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3690 5.8649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5440 5.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5440 5.0399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5679 3.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5679 2.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0346 4.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4846 3.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8514 3.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6758 3.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9510 2.3825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6841 3.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9510 3.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5842 4.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1340 4.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9427 -6.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4846 -7.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8514 -8.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6758 -8.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9510 -8.8894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4766 -8.4312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4766 -7.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8351 -5.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2933 -5.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1183 -5.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1183 -4.8569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9265 -3.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0346 -3.1155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6841 -7.4226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8591 -7.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4928 -6.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1340 -6.3230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2691 7.8805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3448 5.5894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3448 6.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2614 6.5057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2691 6.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7273 7.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2771 7.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9185 7.6975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9265 8.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9265 10.0800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0454 6.8725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7790 6.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7790 5.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0454 5.1312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8514 -0.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3016 -0.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6678 -1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4928 -1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7677 -2.2911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3852 -1.8330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3852 -0.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8030 1.5575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1692 0.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9942 0.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9942 1.7408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7273 2.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7273 3.2988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.5008 -0.8244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7677 -0.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4009 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0423 0.2743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9942 -0.5495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4527 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0941 -0.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7033 -0.5495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7033 -1.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4364 -1.7408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1692 -1.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1692 -0.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8030 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0696 0.5495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7033 1.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7033 2.1070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0454 -3.0242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5961 -2.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5961 -1.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0454 -1.3745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0454 0.2743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5961 0.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5961 1.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0454 1.9243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3291 -7.1480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3291 -6.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0622 -5.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0622 -5.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3291 -4.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3291 -3.8492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3291 -3.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0622 -2.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0622 -1.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3291 -1.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3291 0.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0622 0.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0622 1.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3291 1.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4205 3.2988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6040 5.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4290 5.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4290 6.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6040 7.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6040 8.1557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1373 -6.3230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5961 -5.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5961 -5.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1373 -4.6736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 8 1 0 0 0 0
2 3 1 0 0 0 0
2 86 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
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9 85 1 0 0 0 0
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42119 1 0 0 0 0
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54 55 1 0 0 0 0
55 56 1 0 0 0 0
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60 61 1 0 0 0 0
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62100 1 0 0 0 0
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102103 2 0 0 0 0
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105163 2 0 0 0 0
106107 1 0 0 0 0
106160 2 0 0 0 0
108109 1 0 0 0 0
108123 2 0 0 0 0
109110 2 0 0 0 0
109114 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
111122 2 0 0 0 0
113114 2 0 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
116133 1 0 0 0 0
117118 1 0 0 0 0
117126 1 0 0 0 0
118119 1 0 0 0 0
119120 2 0 0 0 0
121122 1 0 0 0 0
122123 1 0 0 0 0
123124 1 0 0 0 0
125126 1 0 0 0 0
125132 1 0 0 0 0
126127 1 0 0 0 0
128129 2 0 0 0 0
129130 1 0 0 0 0
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130131 1 0 0 0 0
131132 1 0 0 0 0
132133 1 0 0 0 0
133134 1 0 0 0 0
134135 1 0 0 0 0
135136 2 0 0 0 0
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137138 1 0 0 0 0
138139 2 0 0 0 0
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139140 1 0 0 0 0
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141142 1 0 0 0 0
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142155 2 0 0 0 0
143144 1 0 0 0 0
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149167 2 0 0 0 0
150151 1 0 0 0 0
151152 2 0 0 0 0
152153 1 0 0 0 0
153154 2 0 0 0 0
154155 1 0 0 0 0
155156 1 0 0 0 0
156157 2 0 0 0 0
157158 1 0 0 0 0
158159 1 0 0 0 0
159160 1 0 0 0 0
160161 1 0 0 0 0
161162 2 0 0 0 0
162163 1 0 0 0 0
163164 1 0 0 0 0
165166 1 0 0 0 0
166167 1 0 0 0 0
167168 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0302796
> <DATABASE_NAME>
hmdb
> <SMILES>
OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C3OC4=C(O)C(O)=C(O)C(=C4)C(=O)OC4C(O)C5OC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(OC7=C(O)C(O)=C(O)C=C7C(=O)OC7C(O)OC(COC2=O)C(OC(=O)C1=C3)C7OC(=O)C1=CC(O)=C(O)C(O)=C1)C=C6C(=O)OCC5OC4OC(=O)C1=CC(O)=C(O)C(O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C102H72O66/c103-31-1-19(2-32(104)56(31)115)88(137)164-84-81-47(17-152-91(140)22-7-37(109)59(118)68(127)49(22)50-24(95(144)161-81)9-39(111)60(119)69(50)128)157-100(149)86(84)166-98(147)30-11-41(113)63(122)76(135)79(30)156-45-13-26-53(72(131)66(45)125)54-27-14-42(64(123)73(54)132)154-43-15-28(55(114)74(133)67(43)126)97(146)163-83-77(136)80-46(159-102(83)168-90(139)21-5-35(107)58(117)36(108)6-21)16-151-92(141)25-12-44(65(124)71(130)52(25)51-23(94(143)160-80)8-38(110)61(120)70(51)129)155-78-29(10-40(112)62(121)75(78)134)99(148)167-87-85(165-89(138)20-3-33(105)57(116)34(106)4-20)82(162-96(27)145)48(158-101(87)150)18-153-93(26)142/h1-15,46-48,77,80-87,100-136,149-150H,16-18H2
> <INCHI_KEY>
VIYPHOKMSVCJRH-UHFFFAOYSA-N
> <FORMULA>
C102H72O66
> <MOLECULAR_WEIGHT>
2353.6235
> <EXACT_MASS>
2352.227767356
> <JCHEM_ACCEPTOR_COUNT>
51
> <JCHEM_AVERAGE_POLARIZABILITY>
204.88943176168561
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
36
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
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(19),2,4,6,20,22-hexaen-12-yl 2-{[4,5,6,19,20,21,29,30,31,37,46,47,50,51,58,59,63-heptadecahydroxy-8,16,34,42,54,60-hexaoxo-11,57-bis(3,4,5-trihydroxybenzoyloxy)-2,9,12,15,27,35,38,41,55,61-decaoxaundecacyclo[34.15.6.3¹³,²⁴.2²³,²⁶.1³,⁷.1¹⁰,¹⁴.0¹⁷,²².0²⁸,³³.0³⁹,⁵⁶.0⁴³,⁴⁸.0⁴⁹,⁵³]tetrahexaconta-1(51),3,5,7(64),17(22),18,20,23(59),24,26(58),28,30,32,43(48),44,46,49,52-octadecaen-45-yl]oxy}-3,4,5-trihydroxybenzoate
> <ALOGPS_LOGP>
4.12
> <JCHEM_LOGP>
8.181387654000002
> <ALOGPS_LOGS>
-2.62
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
19
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
6.145436948326084
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.5757908784948444
> <JCHEM_PKA_STRONGEST_BASIC>
-4.276147721861219
> <JCHEM_POLAR_SURFACE_AREA>
1099.260000000001
> <JCHEM_REFRACTIVITY>
528.7868999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.59e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
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(19),2,4,6,20,22-hexaen-12-yl 2-{[4,5,6,19,20,21,29,30,31,37,46,47,50,51,58,59,63-heptadecahydroxy-8,16,34,42,54,60-hexaoxo-11,57-bis(3,4,5-trihydroxybenzoyloxy)-2,9,12,15,27,35,38,41,55,61-decaoxaundecacyclo[34.15.6.3¹³,²⁴.2²³,²⁶.1³,⁷.1¹⁰,¹⁴.0¹⁷,²².0²⁸,³³.0³⁹,⁵⁶.0⁴³,⁴⁸.0⁴⁹,⁵³]tetrahexaconta-1(51),3,5,7(64),17(22),18,20,23(59),24,26(58),28,30,32,43(48),44,46,49,52-octadecaen-45-yl]oxy}-3,4,5-trihydroxybenzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0302796 (Oenothein A)HMDB0302796
RDKit 3D
Oenothein A
240258 0 0 0 0 0 0 0 0999 V2000
6.6963 4.6346 2.5697 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0079 4.7356 2.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7295 3.6307 2.3204 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1361 2.3721 2.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8369 1.2677 2.2833 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8874 1.1563 1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2865 -0.2357 1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6245 -0.1949 0.6370 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1781 -1.1429 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4274 -1.0537 -0.2435 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1793 -1.9533 -1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5097 -3.0442 -0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4341 -3.5797 -1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0613 -3.0480 -2.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9754 -3.6031 -3.1909 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7038 -1.9536 -3.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2191 -1.4981 -4.2261 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7795 -1.4215 -2.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4765 -0.4173 -3.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8620 0.8584 -2.7264 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5495 1.6928 -3.6507 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8623 1.2952 -4.9418 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5350 2.1771 -5.7731 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4676 0.0048 -5.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7867 -0.3541 -6.6288 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8054 -0.8147 -4.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4861 -2.0562 -4.9464 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6448 1.4076 -1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0302796 (Oenothein A)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 O UNK 0 17.021 -13.343 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 17.704 -11.975 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 19.072 -12.658 0.000 0.00 0.00 O+0 HETATM 4 O UNK 0 12.744 -13.343 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 12.744 -14.883 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 14.112 -15.567 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 15.481 -14.883 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 15.481 -13.343 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 14.626 -11.975 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 13.428 -11.290 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 12.744 -10.264 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 12.744 -8.896 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 10.178 -19.501 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 10.178 -17.962 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 11.376 -17.277 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 11.376 -15.567 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 10.178 -14.883 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 10.178 -11.803 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 11.376 -10.948 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 11.376 -9.579 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 10.178 -8.724 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 10.178 -7.185 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 7.440 -17.962 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 8.810 -17.277 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 8.810 -15.567 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 7.440 -14.883 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 7.440 -11.803 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 8.810 -10.948 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 8.810 -9.579 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 7.440 -8.724 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 19.072 19.501 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 19.072 17.961 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 17.876 17.276 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 17.876 15.737 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 19.072 14.882 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 19.072 11.803 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 17.876 11.118 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 17.876 9.578 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 19.072 8.723 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 19.072 7.184 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 19.072 5.644 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 17.876 4.960 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 17.876 3.420 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 19.072 2.565 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 19.072 1.026 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 21.810 17.961 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 20.442 17.276 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 20.442 15.737 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 21.810 14.882 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 21.810 11.803 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 20.442 11.118 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 20.442 9.578 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 21.810 8.723 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 21.810 2.565 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 20.442 3.420 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 20.442 4.960 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 21.810 5.644 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 15.651 10.434 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 16.507 11.803 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 15.138 12.658 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 13.599 11.460 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 12.402 12.144 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 11.889 10.948 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 10.349 10.948 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 10.349 9.408 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 -15.993 6.841 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 -15.993 5.131 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 -18.731 8.382 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -17.705 6.841 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -18.389 5.644 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -19.928 5.644 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 -20.442 4.447 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 -21.810 7.013 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 -20.442 6.841 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -19.757 8.210 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 -20.783 9.065 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 -18.560 -12.488 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -17.705 -14.028 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -18.389 -15.224 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -19.928 -15.224 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 -20.442 -16.594 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 -15.823 -15.738 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 -15.823 -14.028 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 14.626 -9.409 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 15.481 -10.606 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 17.021 -10.606 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 17.021 -9.066 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 14.796 -5.816 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 18.731 -5.816 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 -21.810 -13.856 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 -20.270 -14.028 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 -19.587 -12.658 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 -20.783 -11.803 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 9.836 14.710 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 6.244 10.434 0.000 0.00 0.00 O+0 HETATM 96 C UNK 0 6.244 12.144 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 7.955 12.144 0.000 0.00 0.00 O+0 HETATM 98 C UNK 0 9.836 12.144 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 10.691 13.684 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 11.717 13.514 0.000 0.00 0.00 C+0 HETATM 101 O UNK 0 12.915 14.369 0.000 0.00 0.00 O+0 HETATM 102 C UNK 0 14.796 15.737 0.000 0.00 0.00 C+0 HETATM 103 O UNK 0 14.796 18.816 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 -0.085 12.829 0.000 0.00 0.00 O+0 HETATM 105 C UNK 0 1.454 12.144 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 1.454 10.434 0.000 0.00 0.00 C+0 HETATM 107 O UNK 0 -0.085 9.578 0.000 0.00 0.00 O+0 HETATM 108 C UNK 0 -18.389 -0.172 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 -17.363 -1.710 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 -18.047 -2.908 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 -19.587 -2.908 0.000 0.00 0.00 C+0 HETATM 112 O UNK 0 -20.100 -4.277 0.000 0.00 0.00 O+0 HETATM 113 O UNK 0 -15.652 -3.422 0.000 0.00 0.00 O+0 HETATM 114 C UNK 0 -15.652 -1.710 0.000 0.00 0.00 C+0 HETATM 115 O UNK 0 7.099 2.907 0.000 0.00 0.00 O+0 HETATM 116 C UNK 0 7.783 1.709 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 9.323 1.709 0.000 0.00 0.00 C+0 HETATM 118 O UNK 0 9.323 3.249 0.000 0.00 0.00 O+0 HETATM 119 C UNK 0 10.691 3.933 0.000 0.00 0.00 C+0 HETATM 120 O UNK 0 10.691 6.158 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 -21.468 -1.539 0.000 0.00 0.00 O+0 HETATM 122 C UNK 0 -20.100 -1.710 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 -19.415 -0.342 0.000 0.00 0.00 C+0 HETATM 124 O UNK 0 -20.612 0.512 0.000 0.00 0.00 O+0 HETATM 125 O UNK 0 9.323 -1.026 0.000 0.00 0.00 O+0 HETATM 126 C UNK 0 10.178 0.342 0.000 0.00 0.00 C+0 HETATM 127 O UNK 0 11.376 -0.342 0.000 0.00 0.00 O+0 HETATM 128 O UNK 0 5.046 -1.026 0.000 0.00 0.00 O+0 HETATM 129 C UNK 0 5.046 -2.566 0.000 0.00 0.00 C+0 HETATM 130 O UNK 0 6.415 -3.249 0.000 0.00 0.00 O+0 HETATM 131 C UNK 0 7.783 -2.566 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 7.783 -1.026 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 7.099 0.342 0.000 0.00 0.00 C+0 HETATM 134 O UNK 0 5.730 1.026 0.000 0.00 0.00 O+0 HETATM 135 C UNK 0 5.046 2.052 0.000 0.00 0.00 C+0 HETATM 136 O UNK 0 5.046 3.933 0.000 0.00 0.00 O+0 HETATM 137 O UNK 0 -0.085 -5.645 0.000 0.00 0.00 O+0 HETATM 138 C UNK 0 1.113 -4.789 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 1.113 -3.249 0.000 0.00 0.00 C+0 HETATM 140 O UNK 0 -0.085 -2.566 0.000 0.00 0.00 O+0 HETATM 141 O UNK 0 -0.085 0.512 0.000 0.00 0.00 O+0 HETATM 142 C UNK 0 1.113 1.367 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 1.113 2.737 0.000 0.00 0.00 C+0 HETATM 144 O UNK 0 -0.085 3.592 0.000 0.00 0.00 O+0 HETATM 145 O UNK 0 2.481 -13.343 0.000 0.00 0.00 O+0 HETATM 146 C UNK 0 2.481 -11.803 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 3.849 -11.119 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 3.849 -9.579 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 2.481 -8.724 0.000 0.00 0.00 C+0 HETATM 150 O UNK 0 2.481 -7.185 0.000 0.00 0.00 O+0 HETATM 151 C UNK 0 2.481 -5.645 0.000 0.00 0.00 C+0 HETATM 152 C UNK 0 3.849 -4.789 0.000 0.00 0.00 C+0 HETATM 153 C UNK 0 3.849 -3.249 0.000 0.00 0.00 C+0 HETATM 154 C UNK 0 2.481 -2.566 0.000 0.00 0.00 C+0 HETATM 155 C UNK 0 2.481 0.512 0.000 0.00 0.00 C+0 HETATM 156 C UNK 0 3.849 1.367 0.000 0.00 0.00 C+0 HETATM 157 C UNK 0 3.849 2.737 0.000 0.00 0.00 C+0 HETATM 158 C UNK 0 2.481 3.592 0.000 0.00 0.00 C+0 HETATM 159 O UNK 0 2.652 6.158 0.000 0.00 0.00 O+0 HETATM 160 C UNK 0 2.994 9.578 0.000 0.00 0.00 C+0 HETATM 161 C UNK 0 4.534 10.434 0.000 0.00 0.00 C+0 HETATM 162 C UNK 0 4.534 12.144 0.000 0.00 0.00 C+0 HETATM 163 C UNK 0 2.994 13.342 0.000 0.00 0.00 C+0 HETATM 164 O UNK 0 2.994 15.224 0.000 0.00 0.00 O+0 HETATM 165 O UNK 0 -0.256 -11.803 0.000 0.00 0.00 O+0 HETATM 166 C UNK 0 1.113 -11.119 0.000 0.00 0.00 C+0 HETATM 167 C UNK 0 1.113 -9.579 0.000 0.00 0.00 C+0 HETATM 168 O UNK 0 -0.256 -8.724 0.000 0.00 0.00 O+0 CONECT 1 2 8 CONECT 2 1 3 86 CONECT 3 2 CONECT 4 5 CONECT 5 4 6 16 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 1 7 9 CONECT 9 8 10 85 CONECT 10 9 11 CONECT 11 10 12 19 CONECT 12 11 CONECT 13 14 CONECT 14 13 15 24 CONECT 15 14 16 CONECT 16 5 15 17 CONECT 17 16 18 25 CONECT 18 17 19 28 CONECT 19 11 18 20 CONECT 20 19 21 CONECT 21 20 22 29 CONECT 22 21 CONECT 23 24 CONECT 24 14 23 25 CONECT 25 17 24 26 CONECT 26 25 CONECT 27 28 CONECT 28 18 27 29 CONECT 29 21 28 30 CONECT 30 29 CONECT 31 32 CONECT 32 31 33 47 CONECT 33 32 34 CONECT 34 33 35 102 CONECT 35 34 36 48 CONECT 36 35 37 51 CONECT 37 36 38 59 CONECT 38 37 39 CONECT 39 38 40 52 CONECT 40 39 41 CONECT 41 40 42 56 CONECT 42 41 43 119 CONECT 43 42 44 CONECT 44 43 45 55 CONECT 45 44 CONECT 46 47 CONECT 47 32 46 48 CONECT 48 35 47 49 CONECT 49 48 CONECT 50 51 CONECT 51 36 50 52 CONECT 52 39 51 53 CONECT 53 52 CONECT 54 55 CONECT 55 44 54 56 CONECT 56 41 55 57 CONECT 57 56 CONECT 58 59 CONECT 59 37 58 60 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 63 100 CONECT 63 62 64 CONECT 64 63 65 98 CONECT 65 64 66 CONECT 66 65 67 69 CONECT 67 66 CONECT 68 69 75 CONECT 69 66 68 70 CONECT 70 69 71 CONECT 71 70 72 74 CONECT 72 71 CONECT 73 74 CONECT 74 71 73 75 CONECT 75 68 74 76 CONECT 76 75 CONECT 77 78 92 CONECT 78 77 79 83 CONECT 79 78 80 CONECT 80 79 81 91 CONECT 81 80 CONECT 82 83 CONECT 83 78 82 84 CONECT 84 83 85 CONECT 85 9 84 86 CONECT 86 2 85 87 CONECT 87 86 88 CONECT 88 87 89 148 CONECT 89 88 CONECT 90 91 CONECT 91 80 90 92 CONECT 92 77 91 93 CONECT 93 92 CONECT 94 99 CONECT 95 96 CONECT 96 95 97 162 CONECT 97 96 98 CONECT 98 64 97 99 CONECT 99 94 98 100 CONECT 100 62 99 101 CONECT 101 100 102 CONECT 102 34 101 103 CONECT 103 102 CONECT 104 105 CONECT 105 104 106 163 CONECT 106 105 107 160 CONECT 107 106 CONECT 108 109 123 CONECT 109 108 110 114 CONECT 110 109 111 CONECT 111 110 112 122 CONECT 112 111 CONECT 113 114 CONECT 114 109 113 115 CONECT 115 114 116 CONECT 116 115 117 133 CONECT 117 116 118 126 CONECT 118 117 119 CONECT 119 42 118 120 CONECT 120 119 CONECT 121 122 CONECT 122 111 121 123 CONECT 123 108 122 124 CONECT 124 123 CONECT 125 126 132 CONECT 126 117 125 127 CONECT 127 126 CONECT 128 129 CONECT 129 128 130 153 CONECT 130 129 131 CONECT 131 130 132 CONECT 132 125 131 133 CONECT 133 116 132 134 CONECT 134 133 135 CONECT 135 134 136 156 CONECT 136 135 CONECT 137 138 CONECT 138 137 139 151 CONECT 139 138 140 154 CONECT 140 139 CONECT 141 142 CONECT 142 141 143 155 CONECT 143 142 144 158 CONECT 144 143 CONECT 145 146 CONECT 146 145 147 166 CONECT 147 146 148 CONECT 148 88 147 149 CONECT 149 148 150 167 CONECT 150 149 151 CONECT 151 138 150 152 CONECT 152 151 153 CONECT 153 129 152 154 CONECT 154 139 153 155 CONECT 155 142 154 156 CONECT 156 135 155 157 CONECT 157 156 158 CONECT 158 143 157 159 CONECT 159 158 160 CONECT 160 106 159 161 CONECT 161 160 162 CONECT 162 96 161 163 CONECT 163 105 162 164 CONECT 164 163 CONECT 165 166 CONECT 166 146 165 167 CONECT 167 149 166 168 CONECT 168 167 MASTER 0 0 0 0 0 0 0 0 168 0 372 0 END 3D PDB for HMDB0302796 (Oenothein A)COMPND HMDB0302796 HETATM 1 O1 UNL 1 6.696 4.635 2.570 1.00 0.00 O HETATM 2 C1 UNL 1 8.008 4.736 2.509 1.00 0.00 C HETATM 3 O2 UNL 1 8.729 3.631 2.320 1.00 0.00 O HETATM 4 C2 UNL 1 8.136 2.372 2.252 1.00 0.00 C HETATM 5 O3 UNL 1 8.837 1.268 2.283 1.00 0.00 O HETATM 6 C3 UNL 1 9.887 1.156 1.407 1.00 0.00 C HETATM 7 C4 UNL 1 10.286 -0.236 1.005 1.00 0.00 C HETATM 8 O4 UNL 1 11.625 -0.195 0.637 1.00 0.00 O HETATM 9 C5 UNL 1 12.178 -1.143 -0.289 1.00 0.00 C HETATM 10 O5 UNL 1 13.427 -1.054 -0.243 1.00 0.00 O HETATM 11 C6 UNL 1 11.179 -1.953 -1.067 1.00 0.00 C HETATM 12 C7 UNL 1 10.510 -3.044 -0.527 1.00 0.00 C HETATM 13 C8 UNL 1 9.434 -3.580 -1.257 1.00 0.00 C HETATM 14 C9 UNL 1 9.061 -3.048 -2.467 1.00 0.00 C HETATM 15 O6 UNL 1 7.975 -3.603 -3.191 1.00 0.00 O HETATM 16 C10 UNL 1 9.704 -1.954 -3.036 1.00 0.00 C HETATM 17 O7 UNL 1 9.219 -1.498 -4.226 1.00 0.00 O HETATM 18 C11 UNL 1 10.779 -1.421 -2.320 1.00 0.00 C HETATM 19 C12 UNL 1 11.476 -0.417 -3.142 1.00 0.00 C HETATM 20 C13 UNL 1 11.862 0.858 -2.726 1.00 0.00 C HETATM 21 C14 UNL 1 12.550 1.693 -3.651 1.00 0.00 C HETATM 22 C15 UNL 1 12.862 1.295 -4.942 1.00 0.00 C HETATM 23 O8 UNL 1 13.535 2.177 -5.773 1.00 0.00 O HETATM 24 C16 UNL 1 12.468 0.005 -5.319 1.00 0.00 C HETATM 25 O9 UNL 1 12.787 -0.354 -6.629 1.00 0.00 O HETATM 26 C17 UNL 1 11.805 -0.815 -4.464 1.00 0.00 C HETATM 27 O10 UNL 1 11.486 -2.056 -4.946 1.00 0.00 O HETATM 28 C18 UNL 1 11.645 1.408 -1.405 1.00 0.00 C HETATM 29 O11 UNL 1 12.787 1.931 -0.978 1.00 0.00 O HETATM 30 O12 UNL 1 10.485 1.354 -0.785 1.00 0.00 O HETATM 31 C19 UNL 1 9.658 1.940 0.100 1.00 0.00 C HETATM 32 C20 UNL 1 8.162 1.844 -0.246 1.00 0.00 C HETATM 33 O13 UNL 1 7.823 0.632 -0.787 1.00 0.00 O HETATM 34 C21 UNL 1 7.334 2.363 0.864 1.00 0.00 C HETATM 35 O14 UNL 1 6.080 2.001 1.177 1.00 0.00 O HETATM 36 C22 UNL 1 5.368 0.987 1.800 1.00 0.00 C HETATM 37 O15 UNL 1 5.208 0.034 0.933 1.00 0.00 O HETATM 38 C23 UNL 1 4.814 0.800 3.191 1.00 0.00 C HETATM 39 C24 UNL 1 3.431 1.069 3.447 1.00 0.00 C HETATM 40 C25 UNL 1 2.857 0.339 4.444 1.00 0.00 C HETATM 41 C26 UNL 1 3.520 -0.570 5.245 1.00 0.00 C HETATM 42 O16 UNL 1 2.832 -1.217 6.292 1.00 0.00 O HETATM 43 C27 UNL 1 4.842 -0.815 5.029 1.00 0.00 C HETATM 44 O17 UNL 1 5.476 -1.742 5.856 1.00 0.00 O HETATM 45 C28 UNL 1 5.469 -0.118 3.981 1.00 0.00 C HETATM 46 O18 UNL 1 6.796 -0.469 3.845 1.00 0.00 O HETATM 47 O19 UNL 1 1.386 0.375 4.686 1.00 0.00 O HETATM 48 C29 UNL 1 0.766 0.339 3.285 1.00 0.00 C HETATM 49 C30 UNL 1 1.384 -0.245 2.231 1.00 0.00 C HETATM 50 C31 UNL 1 0.803 -0.138 0.952 1.00 0.00 C HETATM 51 C32 UNL 1 -0.424 0.539 0.847 1.00 0.00 C HETATM 52 C33 UNL 1 -1.068 1.139 1.993 1.00 0.00 C HETATM 53 O20 UNL 1 -2.225 1.817 1.955 1.00 0.00 O HETATM 54 C34 UNL 1 -0.379 0.978 3.184 1.00 0.00 C HETATM 55 O21 UNL 1 -1.042 1.597 4.309 1.00 0.00 O HETATM 56 C35 UNL 1 -1.276 0.540 -0.395 1.00 0.00 C HETATM 57 C36 UNL 1 -0.996 0.965 -1.643 1.00 0.00 C HETATM 58 C37 UNL 1 -2.117 1.156 -2.519 1.00 0.00 C HETATM 59 C38 UNL 1 -3.420 0.925 -2.162 1.00 0.00 C HETATM 60 O22 UNL 1 -4.364 1.201 -3.173 1.00 0.00 O HETATM 61 C39 UNL 1 -5.190 2.314 -2.934 1.00 0.00 C HETATM 62 C40 UNL 1 -6.508 2.184 -2.694 1.00 0.00 C HETATM 63 C41 UNL 1 -7.147 0.882 -2.579 1.00 0.00 C HETATM 64 O23 UNL 1 -6.601 -0.219 -2.722 1.00 0.00 O HETATM 65 O24 UNL 1 -8.500 0.863 -2.292 1.00 0.00 O HETATM 66 C42 UNL 1 -9.145 -0.375 -1.981 1.00 0.00 C HETATM 67 C43 UNL 1 -10.159 -0.867 -2.908 1.00 0.00 C HETATM 68 O25 UNL 1 -9.670 -0.718 -4.262 1.00 0.00 O HETATM 69 O26 UNL 1 -11.336 -0.243 -2.888 1.00 0.00 O HETATM 70 C44 UNL 1 -11.890 0.339 -1.819 1.00 0.00 C HETATM 71 C45 UNL 1 -12.891 -0.591 -1.097 1.00 0.00 C HETATM 72 O27 UNL 1 -13.021 -0.294 0.260 1.00 0.00 O HETATM 73 C46 UNL 1 -14.105 0.208 0.995 1.00 0.00 C HETATM 74 O28 UNL 1 -14.243 -0.059 2.163 1.00 0.00 O HETATM 75 C47 UNL 1 -15.169 1.080 0.358 1.00 0.00 C HETATM 76 C48 UNL 1 -16.332 0.294 0.255 1.00 0.00 C HETATM 77 C49 UNL 1 -17.355 0.624 -0.584 1.00 0.00 C HETATM 78 O29 UNL 1 -18.507 -0.157 -0.663 1.00 0.00 O HETATM 79 C50 UNL 1 -17.211 1.748 -1.327 1.00 0.00 C HETATM 80 O30 UNL 1 -18.217 2.166 -2.242 1.00 0.00 O HETATM 81 C51 UNL 1 -16.060 2.533 -1.210 1.00 0.00 C HETATM 82 O31 UNL 1 -15.963 3.634 -2.056 1.00 0.00 O HETATM 83 C52 UNL 1 -15.000 2.218 -0.333 1.00 0.00 C HETATM 84 C53 UNL 1 -14.058 3.312 -0.042 1.00 0.00 C HETATM 85 C54 UNL 1 -12.760 3.164 0.505 1.00 0.00 C HETATM 86 C55 UNL 1 -11.977 4.307 0.693 1.00 0.00 C HETATM 87 C56 UNL 1 -12.344 5.585 0.387 1.00 0.00 C HETATM 88 O32 UNL 1 -11.494 6.683 0.626 1.00 0.00 O HETATM 89 C57 UNL 1 -13.596 5.761 -0.150 1.00 0.00 C HETATM 90 O33 UNL 1 -14.013 7.018 -0.482 1.00 0.00 O HETATM 91 C58 UNL 1 -14.379 4.664 -0.327 1.00 0.00 C HETATM 92 O34 UNL 1 -15.696 4.922 -0.802 1.00 0.00 O HETATM 93 C59 UNL 1 -12.097 2.020 1.021 1.00 0.00 C HETATM 94 O35 UNL 1 -11.918 1.960 2.318 1.00 0.00 O HETATM 95 O36 UNL 1 -11.574 0.879 0.406 1.00 0.00 O HETATM 96 C60 UNL 1 -10.919 0.875 -0.799 1.00 0.00 C HETATM 97 C61 UNL 1 -9.734 -0.093 -0.625 1.00 0.00 C HETATM 98 O37 UNL 1 -10.120 -1.188 0.106 1.00 0.00 O HETATM 99 C62 UNL 1 -9.626 -1.482 1.394 1.00 0.00 C HETATM 100 O38 UNL 1 -8.774 -0.786 1.973 1.00 0.00 O HETATM 101 C63 UNL 1 -10.112 -2.663 2.148 1.00 0.00 C HETATM 102 C64 UNL 1 -9.758 -3.011 3.300 1.00 0.00 C HETATM 103 C65 UNL 1 -10.266 -4.143 3.995 1.00 0.00 C HETATM 104 O39 UNL 1 -9.846 -4.466 5.272 1.00 0.00 O HETATM 105 C66 UNL 1 -11.189 -4.911 3.395 1.00 0.00 C HETATM 106 O40 UNL 1 -11.801 -6.051 3.896 1.00 0.00 O HETATM 107 C67 UNL 1 -11.611 -4.518 2.058 1.00 0.00 C HETATM 108 O41 UNL 1 -12.543 -5.362 1.488 1.00 0.00 O HETATM 109 C68 UNL 1 -11.122 -3.431 1.415 1.00 0.00 C HETATM 110 C69 UNL 1 -7.274 3.334 -2.449 1.00 0.00 C HETATM 111 C70 UNL 1 -6.750 4.580 -2.436 1.00 0.00 C HETATM 112 O42 UNL 1 -7.528 5.728 -2.174 1.00 0.00 O HETATM 113 C71 UNL 1 -5.399 4.718 -2.680 1.00 0.00 C HETATM 114 O43 UNL 1 -4.811 6.004 -2.681 1.00 0.00 O HETATM 115 C72 UNL 1 -4.597 3.583 -2.939 1.00 0.00 C HETATM 116 O44 UNL 1 -3.286 3.682 -3.177 1.00 0.00 O HETATM 117 C73 UNL 1 -3.726 0.496 -0.946 1.00 0.00 C HETATM 118 O45 UNL 1 -4.903 0.208 -0.406 1.00 0.00 O HETATM 119 C74 UNL 1 -2.619 0.308 -0.082 1.00 0.00 C HETATM 120 O46 UNL 1 -2.927 -0.193 1.222 1.00 0.00 O HETATM 121 C75 UNL 1 0.287 1.200 -2.364 1.00 0.00 C HETATM 122 O47 UNL 1 0.411 2.508 -2.529 1.00 0.00 O HETATM 123 O48 UNL 1 1.178 0.330 -2.807 1.00 0.00 O HETATM 124 C76 UNL 1 1.912 -0.371 -3.642 1.00 0.00 C HETATM 125 C77 UNL 1 3.201 -0.924 -3.041 1.00 0.00 C HETATM 126 O49 UNL 1 4.081 -1.517 -3.829 1.00 0.00 O HETATM 127 C78 UNL 1 5.128 -2.088 -3.085 1.00 0.00 C HETATM 128 O50 UNL 1 5.042 -3.455 -3.168 1.00 0.00 O HETATM 129 C79 UNL 1 5.135 -1.698 -1.598 1.00 0.00 C HETATM 130 O51 UNL 1 6.378 -2.005 -1.005 1.00 0.00 O HETATM 131 C80 UNL 1 6.834 -2.420 0.138 1.00 0.00 C HETATM 132 O52 UNL 1 7.281 -1.520 1.041 1.00 0.00 O HETATM 133 C81 UNL 1 7.027 -3.751 0.793 1.00 0.00 C HETATM 134 C82 UNL 1 6.358 -3.996 1.974 1.00 0.00 C HETATM 135 C83 UNL 1 6.404 -5.106 2.754 1.00 0.00 C HETATM 136 O53 UNL 1 5.771 -5.387 3.904 1.00 0.00 O HETATM 137 C84 UNL 1 7.312 -6.135 2.229 1.00 0.00 C HETATM 138 O54 UNL 1 7.344 -7.265 3.052 1.00 0.00 O HETATM 139 C85 UNL 1 7.975 -5.913 1.087 1.00 0.00 C HETATM 140 O55 UNL 1 8.815 -6.955 0.652 1.00 0.00 O HETATM 141 C86 UNL 1 7.827 -4.718 0.372 1.00 0.00 C HETATM 142 O56 UNL 1 8.658 -4.690 -0.815 1.00 0.00 O HETATM 143 C87 UNL 1 3.932 -2.227 -1.001 1.00 0.00 C HETATM 144 O57 UNL 1 3.931 -3.633 -0.871 1.00 0.00 O HETATM 145 C88 UNL 1 2.845 -4.121 0.188 1.00 0.00 C HETATM 146 O58 UNL 1 2.254 -3.291 0.539 1.00 0.00 O HETATM 147 C89 UNL 1 3.093 -5.569 0.280 1.00 0.00 C HETATM 148 C90 UNL 1 2.142 -6.415 0.850 1.00 0.00 C HETATM 149 C91 UNL 1 2.439 -7.742 1.061 1.00 0.00 C HETATM 150 O59 UNL 1 1.470 -8.588 1.642 1.00 0.00 O HETATM 151 C92 UNL 1 3.629 -8.311 0.746 1.00 0.00 C HETATM 152 O60 UNL 1 3.963 -9.647 0.944 1.00 0.00 O HETATM 153 C93 UNL 1 4.608 -7.478 0.161 1.00 0.00 C HETATM 154 O61 UNL 1 5.836 -8.032 -0.179 1.00 0.00 O HETATM 155 C94 UNL 1 4.300 -6.149 -0.051 1.00 0.00 C HETATM 156 C95 UNL 1 2.732 -1.842 -1.921 1.00 0.00 C HETATM 157 O62 UNL 1 1.756 -1.142 -1.210 1.00 0.00 O HETATM 158 C96 UNL 1 1.691 -0.216 -0.306 1.00 0.00 C HETATM 159 O63 UNL 1 2.541 0.866 -0.517 1.00 0.00 O HETATM 160 C97 UNL 1 8.476 6.113 2.626 1.00 0.00 C HETATM 161 C98 UNL 1 9.778 6.266 3.081 1.00 0.00 C HETATM 162 C99 UNL 1 10.327 7.554 3.175 1.00 0.00 C HETATM 163 O64 UNL 1 11.612 7.745 3.615 1.00 0.00 O HETATM 164 CA0 UNL 1 9.569 8.635 2.811 1.00 0.00 C HETATM 165 O65 UNL 1 10.100 9.928 2.882 1.00 0.00 O HETATM 166 CA1 UNL 1 8.289 8.449 2.364 1.00 0.00 C HETATM 167 O66 UNL 1 7.472 9.491 1.977 1.00 0.00 O HETATM 168 CA2 UNL 1 7.728 7.186 2.269 1.00 0.00 C HETATM 169 H1 UNL 1 7.228 2.422 2.898 1.00 0.00 H HETATM 170 H2 UNL 1 10.777 1.653 1.855 1.00 0.00 H HETATM 171 H3 UNL 1 10.169 -0.870 1.901 1.00 0.00 H HETATM 172 H4 UNL 1 9.619 -0.656 0.219 1.00 0.00 H HETATM 173 H5 UNL 1 10.794 -3.604 0.430 1.00 0.00 H HETATM 174 H6 UNL 1 7.704 -3.274 -4.074 1.00 0.00 H HETATM 175 H7 UNL 1 9.469 -0.703 -4.754 1.00 0.00 H HETATM 176 H8 UNL 1 12.856 2.665 -3.301 1.00 0.00 H HETATM 177 H9 UNL 1 13.803 3.102 -5.440 1.00 0.00 H HETATM 178 H10 UNL 1 13.271 0.298 -7.247 1.00 0.00 H HETATM 179 H11 UNL 1 11.696 -2.337 -5.875 1.00 0.00 H HETATM 180 H12 UNL 1 9.773 3.041 0.322 1.00 0.00 H HETATM 181 H13 UNL 1 8.062 2.565 -1.162 1.00 0.00 H HETATM 182 H14 UNL 1 8.333 0.474 -1.595 1.00 0.00 H HETATM 183 H15 UNL 1 7.266 3.499 0.651 1.00 0.00 H HETATM 184 H16 UNL 1 2.961 1.993 2.967 1.00 0.00 H HETATM 185 H17 UNL 1 3.361 -1.894 6.813 1.00 0.00 H HETATM 186 H18 UNL 1 6.424 -1.957 5.735 1.00 0.00 H HETATM 187 H19 UNL 1 7.237 -1.147 4.407 1.00 0.00 H HETATM 188 H20 UNL 1 2.228 -1.070 2.379 1.00 0.00 H HETATM 189 H21 UNL 1 -2.695 2.238 2.720 1.00 0.00 H HETATM 190 H22 UNL 1 -0.590 1.570 5.203 1.00 0.00 H HETATM 191 H23 UNL 1 -1.905 1.563 -3.519 1.00 0.00 H HETATM 192 H24 UNL 1 -8.356 -1.166 -1.865 1.00 0.00 H HETATM 193 H25 UNL 1 -10.215 -1.991 -2.753 1.00 0.00 H HETATM 194 H26 UNL 1 -8.942 -1.368 -4.355 1.00 0.00 H HETATM 195 H27 UNL 1 -12.503 1.190 -2.174 1.00 0.00 H HETATM 196 H28 UNL 1 -12.536 -1.630 -1.216 1.00 0.00 H HETATM 197 H29 UNL 1 -13.859 -0.482 -1.619 1.00 0.00 H HETATM 198 H30 UNL 1 -16.529 -0.580 0.881 1.00 0.00 H HETATM 199 H31 UNL 1 -18.581 -1.016 -0.098 1.00 0.00 H HETATM 200 H32 UNL 1 -19.034 1.532 -2.230 1.00 0.00 H HETATM 201 H33 UNL 1 -16.624 3.656 -2.869 1.00 0.00 H HETATM 202 H34 UNL 1 -10.964 4.223 1.142 1.00 0.00 H HETATM 203 H35 UNL 1 -11.700 7.602 0.420 1.00 0.00 H HETATM 204 H36 UNL 1 -14.821 7.321 -0.901 1.00 0.00 H HETATM 205 H37 UNL 1 -16.022 5.876 -1.068 1.00 0.00 H HETATM 206 H38 UNL 1 -10.539 1.868 -1.068 1.00 0.00 H HETATM 207 H39 UNL 1 -8.967 0.467 -0.041 1.00 0.00 H HETATM 208 H40 UNL 1 -8.991 -2.448 3.917 1.00 0.00 H HETATM 209 H41 UNL 1 -9.173 -3.918 5.813 1.00 0.00 H HETATM 210 H42 UNL 1 -12.467 -6.587 3.378 1.00 0.00 H HETATM 211 H43 UNL 1 -12.888 -5.145 0.550 1.00 0.00 H HETATM 212 H44 UNL 1 -11.385 -3.090 0.469 1.00 0.00 H HETATM 213 H45 UNL 1 -8.325 3.172 -2.221 1.00 0.00 H HETATM 214 H46 UNL 1 -8.496 5.682 -1.943 1.00 0.00 H HETATM 215 H47 UNL 1 -3.827 6.028 -2.860 1.00 0.00 H HETATM 216 H48 UNL 1 -2.625 4.399 -3.229 1.00 0.00 H HETATM 217 H49 UNL 1 -5.721 0.039 -0.121 1.00 0.00 H HETATM 218 H50 UNL 1 -3.889 -0.368 1.481 1.00 0.00 H HETATM 219 H51 UNL 1 2.275 0.226 -4.521 1.00 0.00 H HETATM 220 H52 UNL 1 1.363 -1.240 -4.073 1.00 0.00 H HETATM 221 H53 UNL 1 3.675 0.007 -2.584 1.00 0.00 H HETATM 222 H54 UNL 1 6.067 -1.707 -3.513 1.00 0.00 H HETATM 223 H55 UNL 1 5.452 -3.944 -2.475 1.00 0.00 H HETATM 224 H56 UNL 1 5.074 -0.601 -1.633 1.00 0.00 H HETATM 225 H57 UNL 1 5.666 -3.217 2.376 1.00 0.00 H HETATM 226 H58 UNL 1 5.856 -6.213 4.457 1.00 0.00 H HETATM 227 H59 UNL 1 7.896 -8.050 2.803 1.00 0.00 H HETATM 228 H60 UNL 1 9.396 -6.868 -0.190 1.00 0.00 H HETATM 229 H61 UNL 1 3.611 -1.751 -0.031 1.00 0.00 H HETATM 230 H62 UNL 1 1.176 -6.065 1.119 1.00 0.00 H HETATM 231 H63 UNL 1 1.626 -9.541 1.804 1.00 0.00 H HETATM 232 H64 UNL 1 3.335 -10.298 1.349 1.00 0.00 H HETATM 233 H65 UNL 1 6.054 -8.995 -0.000 1.00 0.00 H HETATM 234 H66 UNL 1 5.101 -5.587 -0.543 1.00 0.00 H HETATM 235 H67 UNL 1 2.332 -2.750 -2.346 1.00 0.00 H HETATM 236 H68 UNL 1 10.397 5.443 3.378 1.00 0.00 H HETATM 237 H69 UNL 1 12.105 8.609 3.711 1.00 0.00 H HETATM 238 H70 UNL 1 9.597 10.757 2.618 1.00 0.00 H HETATM 239 H71 UNL 1 7.735 10.439 1.983 1.00 0.00 H HETATM 240 H72 UNL 1 6.728 7.087 1.909 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 160 CONECT 3 4 CONECT 4 5 34 169 CONECT 5 6 CONECT 6 7 31 170 CONECT 7 8 171 172 CONECT 8 9 CONECT 9 10 10 11 CONECT 11 12 12 18 CONECT 12 13 173 CONECT 13 14 14 142 CONECT 14 15 16 CONECT 15 174 CONECT 16 17 18 18 CONECT 17 175 CONECT 18 19 CONECT 19 20 20 26 CONECT 20 21 28 CONECT 21 22 22 176 CONECT 22 23 24 CONECT 23 177 CONECT 24 25 26 26 CONECT 25 178 CONECT 26 27 CONECT 27 179 CONECT 28 29 29 30 CONECT 30 31 CONECT 31 32 180 CONECT 32 33 34 181 CONECT 33 182 CONECT 34 35 183 CONECT 35 36 CONECT 36 37 37 38 CONECT 38 39 45 45 CONECT 39 40 40 184 CONECT 40 41 47 CONECT 41 42 43 43 CONECT 42 185 CONECT 43 44 45 CONECT 44 186 CONECT 45 46 CONECT 46 187 CONECT 47 48 CONECT 48 49 54 54 CONECT 49 50 50 188 CONECT 50 51 158 CONECT 51 52 52 56 CONECT 52 53 54 CONECT 53 189 CONECT 54 55 CONECT 55 190 CONECT 56 57 57 119 CONECT 57 58 121 CONECT 58 59 59 191 CONECT 59 60 117 CONECT 60 61 CONECT 61 62 115 115 CONECT 62 63 110 110 CONECT 63 64 64 65 CONECT 65 66 CONECT 66 67 97 192 CONECT 67 68 69 193 CONECT 68 194 CONECT 69 70 CONECT 70 71 96 195 CONECT 71 72 196 197 CONECT 72 73 CONECT 73 74 74 75 CONECT 75 76 76 83 CONECT 76 77 198 CONECT 77 78 79 79 CONECT 78 199 CONECT 79 80 81 CONECT 80 200 CONECT 81 82 83 83 CONECT 82 201 CONECT 83 84 CONECT 84 85 85 91 CONECT 85 86 93 CONECT 86 87 87 202 CONECT 87 88 89 CONECT 88 203 CONECT 89 90 91 91 CONECT 90 204 CONECT 91 92 CONECT 92 205 CONECT 93 94 94 95 CONECT 95 96 CONECT 96 97 206 CONECT 97 98 207 CONECT 98 99 CONECT 99 100 100 101 CONECT 101 102 102 109 CONECT 102 103 208 CONECT 103 104 105 105 CONECT 104 209 CONECT 105 106 107 CONECT 106 210 CONECT 107 108 109 109 CONECT 108 211 CONECT 109 212 CONECT 110 111 213 CONECT 111 112 113 113 CONECT 112 214 CONECT 113 114 115 CONECT 114 215 CONECT 115 116 CONECT 116 216 CONECT 117 118 119 119 CONECT 118 217 CONECT 119 120 CONECT 120 218 CONECT 121 122 122 123 CONECT 123 124 CONECT 124 125 219 220 CONECT 125 126 156 221 CONECT 126 127 CONECT 127 128 129 222 CONECT 128 223 CONECT 129 130 143 224 CONECT 130 131 CONECT 131 132 132 133 CONECT 133 134 134 141 CONECT 134 135 225 CONECT 135 136 137 137 CONECT 136 226 CONECT 137 138 139 CONECT 138 227 CONECT 139 140 141 141 CONECT 140 228 CONECT 141 142 CONECT 143 144 156 229 CONECT 144 145 CONECT 145 146 146 147 CONECT 147 148 148 155 CONECT 148 149 230 CONECT 149 150 151 151 CONECT 150 231 CONECT 151 152 153 CONECT 152 232 CONECT 153 154 155 155 CONECT 154 233 CONECT 155 234 CONECT 156 157 235 CONECT 157 158 CONECT 158 159 159 CONECT 160 161 161 168 CONECT 161 162 236 CONECT 162 163 164 164 CONECT 163 237 CONECT 164 165 166 CONECT 165 238 CONECT 166 167 168 168 CONECT 167 239 CONECT 168 240 END SMILES for HMDB0302796 (Oenothein A)OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C3OC4=C(O)C(O)=C(O)C(=C4)C(=O)OC4C(O)C5OC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(OC7=C(O)C(O)=C(O)C=C7C(=O)OC7C(O)OC(COC2=O)C(OC(=O)C1=C3)C7OC(=O)C1=CC(O)=C(O)C(O)=C1)C=C6C(=O)OCC5OC4OC(=O)C1=CC(O)=C(O)C(O)=C1 INCHI for HMDB0302796 (Oenothein A)InChI=1S/C102H72O66/c103-31-1-19(2-32(104)56(31)115)88(137)164-84-81-47(17-152-91(140)22-7-37(109)59(118)68(127)49(22)50-24(95(144)161-81)9-39(111)60(119)69(50)128)157-100(149)86(84)166-98(147)30-11-41(113)63(122)76(135)79(30)156-45-13-26-53(72(131)66(45)125)54-27-14-42(64(123)73(54)132)154-43-15-28(55(114)74(133)67(43)126)97(146)163-83-77(136)80-46(159-102(83)168-90(139)21-5-35(107)58(117)36(108)6-21)16-151-92(141)25-12-44(65(124)71(130)52(25)51-23(94(143)160-80)8-38(110)61(120)70(51)129)155-78-29(10-40(112)62(121)75(78)134)99(148)167-87-85(165-89(138)20-3-33(105)57(116)34(106)4-20)82(162-96(27)145)48(158-101(87)150)18-153-93(26)142/h1-15,46-48,77,80-87,100-136,149-150H,16-18H2 3D Structure for HMDB0302796 (Oenothein A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C102H72O66 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 2353.6235 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 2352.227767356 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 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(19),2,4,6,20,22-hexaen-12-yl 2-{[4,5,6,19,20,21,29,30,31,37,46,47,50,51,58,59,63-heptadecahydroxy-8,16,34,42,54,60-hexaoxo-11,57-bis(3,4,5-trihydroxybenzoyloxy)-2,9,12,15,27,35,38,41,55,61-decaoxaundecacyclo[34.15.6.3¹³,²⁴.2²³,²⁶.1³,⁷.1¹⁰,¹⁴.0¹⁷,²².0²⁸,³³.0³⁹,⁵⁶.0⁴³,⁴⁸.0⁴⁹,⁵³]tetrahexaconta-1(51),3,5,7(64),17(22),18,20,23(59),24,26(58),28,30,32,43(48),44,46,49,52-octadecaen-45-yl]oxy}-3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 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(19),2,4,6,20,22-hexaen-12-yl 2-{[4,5,6,19,20,21,29,30,31,37,46,47,50,51,58,59,63-heptadecahydroxy-8,16,34,42,54,60-hexaoxo-11,57-bis(3,4,5-trihydroxybenzoyloxy)-2,9,12,15,27,35,38,41,55,61-decaoxaundecacyclo[34.15.6.3¹³,²⁴.2²³,²⁶.1³,⁷.1¹⁰,¹⁴.0¹⁷,²².0²⁸,³³.0³⁹,⁵⁶.0⁴³,⁴⁸.0⁴⁹,⁵³]tetrahexaconta-1(51),3,5,7(64),17(22),18,20,23(59),24,26(58),28,30,32,43(48),44,46,49,52-octadecaen-45-yl]oxy}-3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C3OC4=C(O)C(O)=C(O)C(=C4)C(=O)OC4C(O)C5OC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(OC7=C(O)C(O)=C(O)C=C7C(=O)OC7C(O)OC(COC2=O)C(OC(=O)C1=C3)C7OC(=O)C1=CC(O)=C(O)C(O)=C1)C=C6C(=O)OCC5OC4OC(=O)C1=CC(O)=C(O)C(O)=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C102H72O66/c103-31-1-19(2-32(104)56(31)115)88(137)164-84-81-47(17-152-91(140)22-7-37(109)59(118)68(127)49(22)50-24(95(144)161-81)9-39(111)60(119)69(50)128)157-100(149)86(84)166-98(147)30-11-41(113)63(122)76(135)79(30)156-45-13-26-53(72(131)66(45)125)54-27-14-42(64(123)73(54)132)154-43-15-28(55(114)74(133)67(43)126)97(146)163-83-77(136)80-46(159-102(83)168-90(139)21-5-35(107)58(117)36(108)6-21)16-151-92(141)25-12-44(65(124)71(130)52(25)51-23(94(143)160-80)8-38(110)61(120)70(51)129)155-78-29(10-40(112)62(121)75(78)134)99(148)167-87-85(165-89(138)20-3-33(105)57(116)34(106)4-20)82(162-96(27)145)48(158-101(87)150)18-153-93(26)142/h1-15,46-48,77,80-87,100-136,149-150H,16-18H2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VIYPHOKMSVCJRH-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Hydrolyzable tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Hydrolyzable tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Biological role
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| 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 | FDB006296 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
