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Showing metabocard for (13Z)-Violaxanthin (HMDB0303784)
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2021-09-24 04:36:38 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2021-09-24 04:36:38 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0303784 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (13Z)-Violaxanthin | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (all-e)-violaxanthin is a member of the class of compounds known as xanthophylls. Xanthophylls are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone (all-e)-violaxanthin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (all-e)-violaxanthin can be found in a number of food items such as pepper (c. annuum), mango, yellow bell pepper, and red bell pepper, which makes (all-e)-violaxanthin a potential biomarker for the consumption of these food products. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0303784 ((13Z)-Violaxanthin)Mrv1652305221920272D 58 61 0 0 0 0 999 V2000 -5.1711 -3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0461 -3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6461 -4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8908 -6.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8302 -6.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 -0.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6131 -0.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2336 -9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 -3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6961 -3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9961 -4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2211 -2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9336 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2836 -2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1711 -4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0461 -2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4086 -5.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6461 -6.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2336 -7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0750 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3605 -8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7586 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4586 -2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2336 -5.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0750 -8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3605 -7.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6461 -8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6461 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7895 -8.9862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9316 -8.1612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9336 -2.7474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2836 -4.1763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4086 -4.1763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 -2.7474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 -4.8908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6961 -2.0329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7586 -5.6052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4586 -1.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9961 -6.3197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2211 -0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3758 -5.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1587 -0.9887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4086 -7.0342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 0.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 11 2 0 0 0 0 15 11 1 0 0 0 0 16 12 1 0 0 0 0 17 13 2 0 0 0 0 18 14 2 0 0 0 0 19 13 1 0 0 0 0 20 14 1 0 0 0 0 23 21 2 0 0 0 0 24 22 2 0 0 0 0 29 1 1 0 0 0 0 29 15 2 0 0 0 0 29 17 1 0 0 0 0 30 2 1 0 0 0 0 30 16 2 0 0 0 0 30 18 1 0 0 0 0 31 3 1 0 0 0 0 31 19 2 0 0 0 0 31 21 1 0 0 0 0 32 4 1 0 0 0 0 32 20 2 0 0 0 0 32 22 1 0 0 0 0 33 25 1 0 0 0 0 33 27 1 0 0 0 0 34 26 1 0 0 0 0 34 28 1 0 0 0 0 35 5 1 0 0 0 0 35 6 1 0 0 0 0 35 25 1 0 0 0 0 36 7 1 0 0 0 0 36 8 1 0 0 0 0 36 26 1 0 0 0 0 37 9 1 0 0 0 0 37 27 1 0 0 0 0 38 10 1 0 0 0 0 38 28 1 0 0 0 0 39 23 1 0 0 0 0 39 35 1 0 0 0 0 39 37 1 0 0 0 0 40 24 1 0 0 0 0 40 36 1 0 0 0 0 40 38 1 0 0 0 0 41 33 1 0 0 0 0 42 34 1 0 0 0 0 43 37 1 0 0 0 0 43 39 1 0 0 0 0 44 38 1 0 0 0 0 44 40 1 0 0 0 0 45 11 1 0 0 0 0 46 12 1 0 0 0 0 47 13 1 0 0 0 0 48 14 1 0 0 0 0 49 15 1 0 0 0 0 50 16 1 0 0 0 0 51 17 1 0 0 0 0 52 18 1 0 0 0 0 53 19 1 0 0 0 0 54 20 1 0 0 0 0 55 21 1 0 0 0 0 56 22 1 0 0 0 0 57 23 1 0 0 0 0 58 24 1 0 0 0 0 M END 3D MOL for HMDB0303784 ((13Z)-Violaxanthin)HMDB0303784 RDKit 3D (13Z)-Violaxanthin 100103 0 0 0 0 0 0 0 0999 V2000 -2.9315 1.6187 2.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1167 0.8204 1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4174 0.5289 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5470 0.9701 1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8297 0.6475 0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9365 1.0829 1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8348 1.8879 2.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1892 0.7347 0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3382 1.1052 0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6415 0.7322 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7373 1.6270 0.4646 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1891 1.5597 -0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4136 2.7666 -1.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8820 0.8049 -1.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0563 -0.4295 -2.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5289 -1.1237 -3.3139 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0669 -1.3875 -1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0323 -0.7034 0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0529 -1.4809 1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4046 -0.8913 0.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0448 0.3553 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6735 0.5665 0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3526 0.0668 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 0.2419 0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7246 -0.2930 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3637 -1.0585 -1.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0965 -0.0985 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1545 -0.5747 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5184 -0.3280 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5498 -0.8286 -0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2547 -1.6055 -1.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8923 -0.5740 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9893 -1.0050 -0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3624 -0.7233 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6550 -1.2029 1.2214 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2326 -1.7907 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7138 -3.2146 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7013 -1.6611 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0653 -0.2916 -0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4240 -0.0824 -0.4716 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2966 0.7921 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8370 0.6568 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0607 1.7007 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6232 0.9675 -1.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0994 1.1896 2.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8028 1.6213 2.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7363 2.6639 1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5213 -0.0691 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5133 1.5667 1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8580 0.0503 -0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1398 2.7725 2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3086 1.3330 3.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7630 2.3530 2.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2294 0.1183 -0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3954 1.7017 1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4230 2.8950 -2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7987 3.7116 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3679 2.6769 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9319 0.5669 -1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8920 1.3887 -2.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0202 -0.0719 -2.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8784 -1.1026 -4.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9574 -2.0338 -1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1767 -2.0716 -1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5948 -2.3741 1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1823 -1.8554 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7749 -0.8763 2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2327 -0.8982 2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1039 -0.0668 0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7760 -1.8913 0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2209 -0.2339 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4526 1.1369 1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1375 -0.5166 -0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0144 0.8003 1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8308 -0.3816 -2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6144 -1.8640 -1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1876 -1.5504 -1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3440 0.4859 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0086 -1.1572 -1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6615 0.2589 1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1627 -1.8010 -2.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6215 -0.9487 -2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7073 -2.5490 -1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 0.0112 0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9491 -1.5941 -1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6873 -3.4557 -1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4148 -3.9425 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7047 -3.2915 0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0041 -2.3897 -0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2987 -1.8666 0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8976 -0.2243 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6593 -0.4484 0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6941 1.7721 -0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4184 0.6633 1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9143 1.2991 1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1022 1.9416 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7237 2.5896 0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7447 0.0474 -2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3466 1.7171 -2.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5576 1.3082 -1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 2 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 2 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 12 10 1 0 36 34 1 0 18 10 1 0 42 34 1 0 1 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 4 49 1 0 5 50 1 0 7 51 1 0 7 52 1 0 7 53 1 0 8 54 1 0 9 55 1 0 13 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 15 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 19 67 1 0 20 68 1 0 20 69 1 0 20 70 1 0 21 71 1 0 22 72 1 0 23 73 1 0 24 74 1 0 26 75 1 0 26 76 1 0 26 77 1 0 27 78 1 0 28 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 31 83 1 0 32 84 1 0 33 85 1 0 37 86 1 0 37 87 1 0 37 88 1 0 38 89 1 0 38 90 1 0 39 91 1 0 40 92 1 0 41 93 1 0 41 94 1 0 43 95 1 0 43 96 1 0 43 97 1 0 44 98 1 0 44 99 1 0 44100 1 0 M END 3D SDF for HMDB0303784 ((13Z)-Violaxanthin)Mrv1652305221920272D 58 61 0 0 0 0 999 V2000 -5.1711 -3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0461 -3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6461 -4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8908 -6.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8302 -6.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 -0.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6131 -0.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2336 -9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 -3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6961 -3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9961 -4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2211 -2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9336 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2836 -2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1711 -4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0461 -2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4086 -5.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6461 -6.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2336 -7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0750 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3605 -8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7586 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4586 -2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2336 -5.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0750 -8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3605 -7.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6461 -8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6461 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7895 -8.9862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9316 -8.1612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9336 -2.7474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2836 -4.1763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4086 -4.1763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 -2.7474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 -4.8908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6961 -2.0329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7586 -5.6052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4586 -1.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9961 -6.3197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2211 -0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3758 -5.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1587 -0.9887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4086 -7.0342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 0.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 11 2 0 0 0 0 15 11 1 0 0 0 0 16 12 1 0 0 0 0 17 13 2 0 0 0 0 18 14 2 0 0 0 0 19 13 1 0 0 0 0 20 14 1 0 0 0 0 23 21 2 0 0 0 0 24 22 2 0 0 0 0 29 1 1 0 0 0 0 29 15 2 0 0 0 0 29 17 1 0 0 0 0 30 2 1 0 0 0 0 30 16 2 0 0 0 0 30 18 1 0 0 0 0 31 3 1 0 0 0 0 31 19 2 0 0 0 0 31 21 1 0 0 0 0 32 4 1 0 0 0 0 32 20 2 0 0 0 0 32 22 1 0 0 0 0 33 25 1 0 0 0 0 33 27 1 0 0 0 0 34 26 1 0 0 0 0 34 28 1 0 0 0 0 35 5 1 0 0 0 0 35 6 1 0 0 0 0 35 25 1 0 0 0 0 36 7 1 0 0 0 0 36 8 1 0 0 0 0 36 26 1 0 0 0 0 37 9 1 0 0 0 0 37 27 1 0 0 0 0 38 10 1 0 0 0 0 38 28 1 0 0 0 0 39 23 1 0 0 0 0 39 35 1 0 0 0 0 39 37 1 0 0 0 0 40 24 1 0 0 0 0 40 36 1 0 0 0 0 40 38 1 0 0 0 0 41 33 1 0 0 0 0 42 34 1 0 0 0 0 43 37 1 0 0 0 0 43 39 1 0 0 0 0 44 38 1 0 0 0 0 44 40 1 0 0 0 0 45 11 1 0 0 0 0 46 12 1 0 0 0 0 47 13 1 0 0 0 0 48 14 1 0 0 0 0 49 15 1 0 0 0 0 50 16 1 0 0 0 0 51 17 1 0 0 0 0 52 18 1 0 0 0 0 53 19 1 0 0 0 0 54 20 1 0 0 0 0 55 21 1 0 0 0 0 56 22 1 0 0 0 0 57 23 1 0 0 0 0 58 24 1 0 0 0 0 M END > <DATABASE_ID> HMDB0303784 > <DATABASE_NAME> hmdb > <SMILES> [H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C12OC1(C)CC(O)CC2(C)C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C12OC1(C)CC(O)CC2(C)C > <INCHI_IDENTIFIER> InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ > <INCHI_KEY> SZCBXWMUOPQSOX-DKLMTRRASA-N > <FORMULA> C40H56O4 > <MOLECULAR_WEIGHT> 600.8702 > <EXACT_MASS> 600.41786028 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 100 > <JCHEM_AVERAGE_POLARIZABILITY> 74.97860803453966 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol > <ALOGPS_LOGP> 8.33 > <JCHEM_LOGP> 7.257461110666667 > <ALOGPS_LOGS> -6.02 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 15.440714029770106 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.838654038442144 > <JCHEM_PKA_STRONGEST_BASIC> -2.7377022034819802 > <JCHEM_POLAR_SURFACE_AREA> 65.52 > <JCHEM_REFRACTIVITY> 192.3270000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.68e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> violaxanthin > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0303784 ((13Z)-Violaxanthin)HMDB0303784 RDKit 3D (13Z)-Violaxanthin 100103 0 0 0 0 0 0 0 0999 V2000 -2.9315 1.6187 2.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1167 0.8204 1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4174 0.5289 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5470 0.9701 1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8297 0.6475 0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9365 1.0829 1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8348 1.8879 2.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1892 0.7347 0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3382 1.1052 0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6415 0.7322 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7373 1.6270 0.4646 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1891 1.5597 -0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4136 2.7666 -1.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8820 0.8049 -1.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0563 -0.4295 -2.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5289 -1.1237 -3.3139 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0669 -1.3875 -1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0323 -0.7034 0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0529 -1.4809 1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4046 -0.8913 0.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0448 0.3553 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6735 0.5665 0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3526 0.0668 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 0.2419 0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7246 -0.2930 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3637 -1.0585 -1.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0965 -0.0985 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1545 -0.5747 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5184 -0.3280 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5498 -0.8286 -0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2547 -1.6055 -1.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8923 -0.5740 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9893 -1.0050 -0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3624 -0.7233 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6550 -1.2029 1.2214 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2326 -1.7907 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7138 -3.2146 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7013 -1.6611 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0653 -0.2916 -0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4240 -0.0824 -0.4716 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2966 0.7921 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8370 0.6568 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0607 1.7007 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6232 0.9675 -1.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0994 1.1896 2.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8028 1.6213 2.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7363 2.6639 1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5213 -0.0691 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5133 1.5667 1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8580 0.0503 -0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1398 2.7725 2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3086 1.3330 3.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7630 2.3530 2.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2294 0.1183 -0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3954 1.7017 1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4230 2.8950 -2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7987 3.7116 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3679 2.6769 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9319 0.5669 -1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8920 1.3887 -2.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0202 -0.0719 -2.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8784 -1.1026 -4.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9574 -2.0338 -1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1767 -2.0716 -1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5948 -2.3741 1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1823 -1.8554 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7749 -0.8763 2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2327 -0.8982 2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1039 -0.0668 0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7760 -1.8913 0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2209 -0.2339 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4526 1.1369 1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1375 -0.5166 -0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0144 0.8003 1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8308 -0.3816 -2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6144 -1.8640 -1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1876 -1.5504 -1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3440 0.4859 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0086 -1.1572 -1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6615 0.2589 1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1627 -1.8010 -2.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6215 -0.9487 -2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7073 -2.5490 -1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 0.0112 0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9491 -1.5941 -1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6873 -3.4557 -1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4148 -3.9425 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7047 -3.2915 0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0041 -2.3897 -0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2987 -1.8666 0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8976 -0.2243 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6593 -0.4484 0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6941 1.7721 -0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4184 0.6633 1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9143 1.2991 1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1022 1.9416 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7237 2.5896 0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7447 0.0474 -2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3466 1.7171 -2.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5576 1.3082 -1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 2 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 2 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 12 10 1 0 36 34 1 0 18 10 1 0 42 34 1 0 1 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 4 49 1 0 5 50 1 0 7 51 1 0 7 52 1 0 7 53 1 0 8 54 1 0 9 55 1 0 13 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 15 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 19 67 1 0 20 68 1 0 20 69 1 0 20 70 1 0 21 71 1 0 22 72 1 0 23 73 1 0 24 74 1 0 26 75 1 0 26 76 1 0 26 77 1 0 27 78 1 0 28 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 31 83 1 0 32 84 1 0 33 85 1 0 37 86 1 0 37 87 1 0 37 88 1 0 38 89 1 0 38 90 1 0 39 91 1 0 40 92 1 0 41 93 1 0 41 94 1 0 43 95 1 0 43 96 1 0 43 97 1 0 44 98 1 0 44 99 1 0 44100 1 0 M END PDB for HMDB0303784 ((13Z)-Violaxanthin)HEADER PROTEIN 22-MAY-19 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 22-MAY-19 0 HETATM 1 C UNK 0 -9.653 -6.462 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.953 -6.462 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -14.273 -9.129 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 2.667 -3.795 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -16.596 -12.514 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -14.616 -12.514 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 4.991 -0.410 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 3.011 -0.410 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -13.503 -17.338 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 1.897 4.414 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.573 -6.462 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.033 -6.462 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -11.193 -9.129 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.413 -3.795 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -7.343 -7.796 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.263 -5.128 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -9.653 -9.129 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.953 -3.795 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -11.963 -10.463 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 0.357 -2.461 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -14.273 -11.797 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 2.667 -1.127 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -13.503 -13.130 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 1.897 0.206 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -16.940 -14.464 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -15.606 -16.774 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 4.001 3.850 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -8.883 -7.796 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.723 -5.128 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -13.503 -10.463 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 1.897 -2.461 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -16.940 -16.004 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 5.335 3.080 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -15.606 -13.694 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 4.001 0.770 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -14.273 -16.004 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 2.667 3.080 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -14.273 -14.464 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 2.667 1.540 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -18.274 -16.774 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 6.668 3.850 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 -12.939 -15.234 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 1.334 2.310 0.000 0.00 0.00 O+0 HETATM 45 H UNK 0 -7.343 -5.128 0.000 0.00 0.00 H+0 HETATM 46 H UNK 0 -4.263 -7.796 0.000 0.00 0.00 H+0 HETATM 47 H UNK 0 -11.963 -7.796 0.000 0.00 0.00 H+0 HETATM 48 H UNK 0 0.357 -5.128 0.000 0.00 0.00 H+0 HETATM 49 H UNK 0 -6.573 -9.129 0.000 0.00 0.00 H+0 HETATM 50 H UNK 0 -5.033 -3.795 0.000 0.00 0.00 H+0 HETATM 51 H UNK 0 -8.883 -10.463 0.000 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.723 -2.461 0.000 0.00 0.00 H+0 HETATM 53 H UNK 0 -11.193 -11.797 0.000 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.413 -1.127 0.000 0.00 0.00 H+0 HETATM 55 H UNK 0 -15.635 -11.079 0.000 0.00 0.00 H+0 HETATM 56 H UNK 0 4.030 -1.846 0.000 0.00 0.00 H+0 HETATM 57 H UNK 0 -11.963 -13.130 0.000 0.00 0.00 H+0 HETATM 58 H UNK 0 0.357 0.206 0.000 0.00 0.00 H+0 CONECT 1 29 CONECT 2 30 CONECT 3 31 CONECT 4 32 CONECT 5 35 CONECT 6 35 CONECT 7 36 CONECT 8 36 CONECT 9 37 CONECT 10 38 CONECT 11 12 15 45 CONECT 12 11 16 46 CONECT 13 17 19 47 CONECT 14 18 20 48 CONECT 15 11 29 49 CONECT 16 12 30 50 CONECT 17 13 29 51 CONECT 18 14 30 52 CONECT 19 13 31 53 CONECT 20 14 32 54 CONECT 21 23 31 55 CONECT 22 24 32 56 CONECT 23 21 39 57 CONECT 24 22 40 58 CONECT 25 33 35 CONECT 26 34 36 CONECT 27 33 37 CONECT 28 34 38 CONECT 29 1 15 17 CONECT 30 2 16 18 CONECT 31 3 19 21 CONECT 32 4 20 22 CONECT 33 25 27 41 CONECT 34 26 28 42 CONECT 35 5 6 25 39 CONECT 36 7 8 26 40 CONECT 37 9 27 39 43 CONECT 38 10 28 40 44 CONECT 39 23 35 37 43 CONECT 40 24 36 38 44 CONECT 41 33 CONECT 42 34 CONECT 43 37 39 CONECT 44 38 40 CONECT 45 11 CONECT 46 12 CONECT 47 13 CONECT 48 14 CONECT 49 15 CONECT 50 16 CONECT 51 17 CONECT 52 18 CONECT 53 19 CONECT 54 20 CONECT 55 21 CONECT 56 22 CONECT 57 23 CONECT 58 24 MASTER 0 0 0 0 0 0 0 0 58 0 122 0 END 3D PDB for HMDB0303784 ((13Z)-Violaxanthin)COMPND HMDB0303784 HETATM 1 C1 UNL 1 -2.931 1.619 2.259 1.00 0.00 C HETATM 2 C2 UNL 1 -3.117 0.820 1.028 1.00 0.00 C HETATM 3 C3 UNL 1 -4.417 0.529 0.481 1.00 0.00 C HETATM 4 C4 UNL 1 -5.547 0.970 1.053 1.00 0.00 C HETATM 5 C5 UNL 1 -6.830 0.647 0.465 1.00 0.00 C HETATM 6 C6 UNL 1 -7.936 1.083 1.032 1.00 0.00 C HETATM 7 C7 UNL 1 -7.835 1.888 2.249 1.00 0.00 C HETATM 8 C8 UNL 1 -9.189 0.735 0.419 1.00 0.00 C HETATM 9 C9 UNL 1 -10.338 1.105 0.890 1.00 0.00 C HETATM 10 C10 UNL 1 -11.642 0.732 0.236 1.00 0.00 C HETATM 11 O1 UNL 1 -12.737 1.627 0.465 1.00 0.00 O HETATM 12 C11 UNL 1 -12.189 1.560 -0.799 1.00 0.00 C HETATM 13 C12 UNL 1 -11.414 2.767 -1.255 1.00 0.00 C HETATM 14 C13 UNL 1 -12.882 0.805 -1.905 1.00 0.00 C HETATM 15 C14 UNL 1 -12.056 -0.429 -2.193 1.00 0.00 C HETATM 16 O2 UNL 1 -12.529 -1.124 -3.314 1.00 0.00 O HETATM 17 C15 UNL 1 -12.067 -1.388 -1.039 1.00 0.00 C HETATM 18 C16 UNL 1 -12.032 -0.703 0.310 1.00 0.00 C HETATM 19 C17 UNL 1 -11.053 -1.481 1.178 1.00 0.00 C HETATM 20 C18 UNL 1 -13.405 -0.891 0.962 1.00 0.00 C HETATM 21 C19 UNL 1 -2.045 0.355 0.412 1.00 0.00 C HETATM 22 C20 UNL 1 -0.674 0.566 0.851 1.00 0.00 C HETATM 23 C21 UNL 1 0.353 0.067 0.183 1.00 0.00 C HETATM 24 C22 UNL 1 1.732 0.242 0.570 1.00 0.00 C HETATM 25 C23 UNL 1 2.725 -0.293 -0.152 1.00 0.00 C HETATM 26 C24 UNL 1 2.364 -1.059 -1.342 1.00 0.00 C HETATM 27 C25 UNL 1 4.097 -0.099 0.260 1.00 0.00 C HETATM 28 C26 UNL 1 5.154 -0.575 -0.370 1.00 0.00 C HETATM 29 C27 UNL 1 6.518 -0.328 0.121 1.00 0.00 C HETATM 30 C28 UNL 1 7.550 -0.829 -0.558 1.00 0.00 C HETATM 31 C29 UNL 1 7.255 -1.605 -1.770 1.00 0.00 C HETATM 32 C30 UNL 1 8.892 -0.574 -0.060 1.00 0.00 C HETATM 33 C31 UNL 1 9.989 -1.005 -0.626 1.00 0.00 C HETATM 34 C32 UNL 1 11.362 -0.723 -0.086 1.00 0.00 C HETATM 35 O3 UNL 1 11.655 -1.203 1.221 1.00 0.00 O HETATM 36 C33 UNL 1 12.233 -1.791 0.090 1.00 0.00 C HETATM 37 C34 UNL 1 11.714 -3.215 -0.157 1.00 0.00 C HETATM 38 C35 UNL 1 13.701 -1.661 -0.150 1.00 0.00 C HETATM 39 C36 UNL 1 14.065 -0.292 -0.696 1.00 0.00 C HETATM 40 O4 UNL 1 15.424 -0.082 -0.472 1.00 0.00 O HETATM 41 C37 UNL 1 13.297 0.792 -0.004 1.00 0.00 C HETATM 42 C38 UNL 1 11.837 0.657 -0.348 1.00 0.00 C HETATM 43 C39 UNL 1 11.061 1.701 0.443 1.00 0.00 C HETATM 44 C40 UNL 1 11.623 0.967 -1.819 1.00 0.00 C HETATM 45 H1 UNL 1 -2.099 1.190 2.870 1.00 0.00 H HETATM 46 H2 UNL 1 -3.803 1.621 2.939 1.00 0.00 H HETATM 47 H3 UNL 1 -2.736 2.664 1.972 1.00 0.00 H HETATM 48 H4 UNL 1 -4.521 -0.069 -0.429 1.00 0.00 H HETATM 49 H5 UNL 1 -5.513 1.567 1.950 1.00 0.00 H HETATM 50 H6 UNL 1 -6.858 0.050 -0.437 1.00 0.00 H HETATM 51 H7 UNL 1 -7.140 2.772 2.073 1.00 0.00 H HETATM 52 H8 UNL 1 -7.309 1.333 3.074 1.00 0.00 H HETATM 53 H9 UNL 1 -8.763 2.353 2.600 1.00 0.00 H HETATM 54 H10 UNL 1 -9.229 0.118 -0.505 1.00 0.00 H HETATM 55 H11 UNL 1 -10.395 1.702 1.783 1.00 0.00 H HETATM 56 H12 UNL 1 -11.423 2.895 -2.353 1.00 0.00 H HETATM 57 H13 UNL 1 -11.799 3.712 -0.813 1.00 0.00 H HETATM 58 H14 UNL 1 -10.368 2.677 -0.842 1.00 0.00 H HETATM 59 H15 UNL 1 -13.932 0.567 -1.674 1.00 0.00 H HETATM 60 H16 UNL 1 -12.892 1.389 -2.864 1.00 0.00 H HETATM 61 H17 UNL 1 -11.020 -0.072 -2.438 1.00 0.00 H HETATM 62 H18 UNL 1 -11.878 -1.103 -4.055 1.00 0.00 H HETATM 63 H19 UNL 1 -12.957 -2.034 -1.125 1.00 0.00 H HETATM 64 H20 UNL 1 -11.177 -2.072 -1.164 1.00 0.00 H HETATM 65 H21 UNL 1 -11.595 -2.374 1.551 1.00 0.00 H HETATM 66 H22 UNL 1 -10.182 -1.855 0.618 1.00 0.00 H HETATM 67 H23 UNL 1 -10.775 -0.876 2.069 1.00 0.00 H HETATM 68 H24 UNL 1 -13.233 -0.898 2.056 1.00 0.00 H HETATM 69 H25 UNL 1 -14.104 -0.067 0.722 1.00 0.00 H HETATM 70 H26 UNL 1 -13.776 -1.891 0.660 1.00 0.00 H HETATM 71 H27 UNL 1 -2.221 -0.234 -0.501 1.00 0.00 H HETATM 72 H28 UNL 1 -0.453 1.137 1.733 1.00 0.00 H HETATM 73 H29 UNL 1 0.137 -0.517 -0.721 1.00 0.00 H HETATM 74 H30 UNL 1 2.014 0.800 1.440 1.00 0.00 H HETATM 75 H31 UNL 1 1.831 -0.382 -2.075 1.00 0.00 H HETATM 76 H32 UNL 1 1.614 -1.864 -1.078 1.00 0.00 H HETATM 77 H33 UNL 1 3.188 -1.550 -1.871 1.00 0.00 H HETATM 78 H34 UNL 1 4.344 0.486 1.167 1.00 0.00 H HETATM 79 H35 UNL 1 5.009 -1.157 -1.259 1.00 0.00 H HETATM 80 H36 UNL 1 6.662 0.259 1.029 1.00 0.00 H HETATM 81 H37 UNL 1 8.163 -1.801 -2.360 1.00 0.00 H HETATM 82 H38 UNL 1 6.622 -0.949 -2.425 1.00 0.00 H HETATM 83 H39 UNL 1 6.707 -2.549 -1.523 1.00 0.00 H HETATM 84 H40 UNL 1 9.008 0.011 0.844 1.00 0.00 H HETATM 85 H41 UNL 1 9.949 -1.594 -1.524 1.00 0.00 H HETATM 86 H42 UNL 1 11.687 -3.456 -1.241 1.00 0.00 H HETATM 87 H43 UNL 1 12.415 -3.942 0.326 1.00 0.00 H HETATM 88 H44 UNL 1 10.705 -3.292 0.266 1.00 0.00 H HETATM 89 H45 UNL 1 14.004 -2.390 -0.923 1.00 0.00 H HETATM 90 H46 UNL 1 14.299 -1.867 0.756 1.00 0.00 H HETATM 91 H47 UNL 1 13.898 -0.224 -1.797 1.00 0.00 H HETATM 92 H48 UNL 1 15.659 -0.448 0.426 1.00 0.00 H HETATM 93 H49 UNL 1 13.694 1.772 -0.349 1.00 0.00 H HETATM 94 H50 UNL 1 13.418 0.663 1.093 1.00 0.00 H HETATM 95 H51 UNL 1 10.914 1.299 1.462 1.00 0.00 H HETATM 96 H52 UNL 1 10.102 1.942 -0.056 1.00 0.00 H HETATM 97 H53 UNL 1 11.724 2.590 0.553 1.00 0.00 H HETATM 98 H54 UNL 1 11.745 0.047 -2.448 1.00 0.00 H HETATM 99 H55 UNL 1 12.347 1.717 -2.187 1.00 0.00 H HETATM 100 H56 UNL 1 10.558 1.308 -1.912 1.00 0.00 H CONECT 1 2 45 46 47 CONECT 2 3 21 21 CONECT 3 4 4 48 CONECT 4 5 49 CONECT 5 6 6 50 CONECT 6 7 8 CONECT 7 51 52 53 CONECT 8 9 9 54 CONECT 9 10 55 CONECT 10 11 12 18 CONECT 11 12 CONECT 12 13 14 CONECT 13 56 57 58 CONECT 14 15 59 60 CONECT 15 16 17 61 CONECT 16 62 CONECT 17 18 63 64 CONECT 18 19 20 CONECT 19 65 66 67 CONECT 20 68 69 70 CONECT 21 22 71 CONECT 22 23 23 72 CONECT 23 24 73 CONECT 24 25 25 74 CONECT 25 26 27 CONECT 26 75 76 77 CONECT 27 28 28 78 CONECT 28 29 79 CONECT 29 30 30 80 CONECT 30 31 32 CONECT 31 81 82 83 CONECT 32 33 33 84 CONECT 33 34 85 CONECT 34 35 36 42 CONECT 35 36 CONECT 36 37 38 CONECT 37 86 87 88 CONECT 38 39 89 90 CONECT 39 40 41 91 CONECT 40 92 CONECT 41 42 93 94 CONECT 42 43 44 CONECT 43 95 96 97 CONECT 44 98 99 100 END SMILES for HMDB0303784 ((13Z)-Violaxanthin)[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C12OC1(C)CC(O)CC2(C)C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C12OC1(C)CC(O)CC2(C)C INCHI for HMDB0303784 ((13Z)-Violaxanthin)InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ 3D Structure for HMDB0303784 ((13Z)-Violaxanthin) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C40H56O4 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 600.8702 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 600.41786028 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | violaxanthin | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C12OC1(C)CC(O)CC2(C)C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C12OC1(C)CC(O)CC2(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | SZCBXWMUOPQSOX-DKLMTRRASA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Prenol lipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Tetraterpenoids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Xanthophylls | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aliphatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
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Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Chromatographic Properties | Predicted Collision Cross Sections
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 | FDB021675 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 22252489 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 6384269 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 |