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Showing metabocard for Vitamin E Nicotinate (HMDB0259853)
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Detected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2021-09-11 22:47:47 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2021-09-26 23:17:40 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0259853 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Vitamin E Nicotinate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl pyridine-3-carboxylate belongs to the class of organic compounds known as vitamin e compounds. These are a group of fat-soluble compounds containing or derived either from a tocopherol or a tocotrienol skeleton. Based on a literature review very few articles have been published on 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl pyridine-3-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Vitamin e nicotinate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Vitamin E Nicotinate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0259853 (Vitamin E Nicotinate)Mrv1533004251505092D 39 41 0 0 0 0 999 V2000 7.3004 -1.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7129 -2.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5379 -2.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3004 -2.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7129 -3.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3004 -4.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7129 -5.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3004 -5.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5379 -5.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9504 -4.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7754 -4.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1879 -3.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7754 -2.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0129 -3.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4254 -2.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2504 -2.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6629 -3.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8876 -3.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2949 -3.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0701 -3.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2134 -4.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9886 -4.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6206 -3.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1319 -5.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9071 -5.5279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5391 -4.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3959 -4.1851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3144 -5.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9463 -4.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7216 -5.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8648 -5.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2329 -6.3744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4576 -6.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4999 -5.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6431 -6.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7246 -5.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0927 -6.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5814 -4.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8061 -4.3992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 24 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 21 38 1 0 0 0 0 38 39 1 0 0 0 0 17 39 1 0 0 0 0 M END 3D MOL for HMDB0259853 (Vitamin E Nicotinate)HMDB0259853 RDKit 3D Vitamin E Nicotinate 92 94 0 0 0 0 0 0 0 0999 V2000 -4.1212 1.9803 1.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8206 0.8562 0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8965 -0.1045 0.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2084 -0.0058 2.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5832 -1.1681 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2223 -1.2461 -1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1566 -0.2845 -1.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8187 -0.4282 -2.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4632 0.7809 -0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3911 1.7301 -1.0433 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7362 1.5761 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0255 0.5541 0.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7564 2.5163 -1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0567 2.2990 -0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0523 3.1966 -1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6796 4.3049 -1.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4071 4.5213 -2.1807 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4450 3.6289 -1.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8831 -2.3829 -1.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4939 -3.6397 -1.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9264 -3.5255 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0258 -4.0034 1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7501 -4.4222 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1770 -4.3674 1.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3405 -3.0258 2.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4092 -2.5547 1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5904 -3.4773 1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8869 -1.1797 1.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9956 -0.6538 0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3873 0.6954 1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 1.3566 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0870 1.5851 -1.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7040 0.4852 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8644 1.0943 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2767 2.4136 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4580 2.9422 -0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0785 3.1377 -1.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9274 4.2728 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6796 -2.1769 0.4653 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8777 2.6568 1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4895 1.5691 2.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2062 2.6021 1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1545 0.2594 2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6409 0.8391 2.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3171 -0.9318 2.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4815 0.4263 -2.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0876 -0.5082 -3.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4454 -1.3595 -2.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2994 1.4100 -0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0513 3.0211 -0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4358 5.0260 -2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4062 3.7565 -2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9931 -2.0327 -2.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7028 -2.5963 -2.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3712 -4.3498 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7171 -4.1671 -1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8285 -5.0470 1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0178 -3.3919 2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0295 -3.8818 0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0555 -5.4933 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0169 -4.1911 -0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5642 -5.1873 1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0116 -4.6546 2.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4179 -2.2564 2.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8719 -3.1525 3.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0083 -2.5184 0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0966 -3.5040 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3681 -4.4954 1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3367 -3.0755 1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0351 -0.4970 1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3145 -1.2474 2.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6373 -0.5918 -0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8271 -1.3907 0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7243 0.6420 2.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4548 1.3205 1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7110 2.3356 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0327 1.9085 -1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7687 2.3933 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2900 0.6561 -1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0073 0.2701 1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4611 -0.4948 -0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6052 1.2021 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7302 0.4181 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4464 3.1438 0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5847 2.2412 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2594 2.1973 -0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0915 2.2094 -2.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1091 3.6693 -2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8457 3.8189 -2.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4354 4.0638 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6507 4.7467 -0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0424 4.9322 0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 6 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 21 39 1 0 9 2 1 0 18 13 1 0 39 5 1 0 1 40 1 0 1 41 1 0 1 42 1 0 4 43 1 0 4 44 1 0 4 45 1 0 8 46 1 0 8 47 1 0 8 48 1 0 14 49 1 0 15 50 1 0 16 51 1 0 18 52 1 0 19 53 1 0 19 54 1 0 20 55 1 0 20 56 1 0 22 57 1 0 22 58 1 0 22 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 25 64 1 0 25 65 1 0 26 66 1 0 27 67 1 0 27 68 1 0 27 69 1 0 28 70 1 0 28 71 1 0 29 72 1 0 29 73 1 0 30 74 1 0 30 75 1 0 31 76 1 0 32 77 1 0 32 78 1 0 32 79 1 0 33 80 1 0 33 81 1 0 34 82 1 0 34 83 1 0 35 84 1 0 35 85 1 0 36 86 1 0 37 87 1 0 37 88 1 0 37 89 1 0 38 90 1 0 38 91 1 0 38 92 1 0 M END 3D SDF for HMDB0259853 (Vitamin E Nicotinate)Mrv1533004251505092D 39 41 0 0 0 0 999 V2000 7.3004 -1.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7129 -2.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5379 -2.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3004 -2.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7129 -3.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3004 -4.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7129 -5.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3004 -5.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5379 -5.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9504 -4.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7754 -4.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1879 -3.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7754 -2.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0129 -3.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4254 -2.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2504 -2.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6629 -3.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8876 -3.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2949 -3.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0701 -3.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2134 -4.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9886 -4.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6206 -3.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1319 -5.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9071 -5.5279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5391 -4.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3959 -4.1851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3144 -5.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9463 -4.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7216 -5.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8648 -5.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2329 -6.3744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4576 -6.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4999 -5.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6431 -6.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7246 -5.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0927 -6.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5814 -4.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8061 -4.3992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 24 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 21 38 1 0 0 0 0 38 39 1 0 0 0 0 17 39 1 0 0 0 0 M END > <DATABASE_ID> HMDB0259853 > <DATABASE_NAME> hmdb > <SMILES> CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(OC(=O)C3=CC=CN=C3)=C(C)C(C)=C2O1 > <INCHI_IDENTIFIER> InChI=1S/C35H53NO3/c1-24(2)13-9-14-25(3)15-10-16-26(4)17-11-20-35(8)21-19-31-29(7)32(27(5)28(6)33(31)39-35)38-34(37)30-18-12-22-36-23-30/h12,18,22-26H,9-11,13-17,19-21H2,1-8H3 > <INCHI_KEY> MSCCTZZBYHQMQJ-UHFFFAOYSA-N > <FORMULA> C35H53NO3 > <MOLECULAR_WEIGHT> 535.813 > <EXACT_MASS> 535.402544571 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 92 > <JCHEM_AVERAGE_POLARIZABILITY> 66.1371493217267 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl pyridine-3-carboxylate > <ALOGPS_LOGP> 9.13 > <JCHEM_LOGP> 11.255045567333335 > <ALOGPS_LOGS> -8.40 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> 3.2112316077709435 > <JCHEM_POLAR_SURFACE_AREA> 48.42 > <JCHEM_REFRACTIVITY> 163.03919999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 15 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.15e-06 g/l > <JCHEM_TRADITIONAL_IUPAC> tocopheryl nicotinate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0259853 (Vitamin E Nicotinate)HMDB0259853 RDKit 3D Vitamin E Nicotinate 92 94 0 0 0 0 0 0 0 0999 V2000 -4.1212 1.9803 1.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8206 0.8562 0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8965 -0.1045 0.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2084 -0.0058 2.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5832 -1.1681 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2223 -1.2461 -1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1566 -0.2845 -1.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8187 -0.4282 -2.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4632 0.7809 -0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3911 1.7301 -1.0433 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7362 1.5761 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0255 0.5541 0.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7564 2.5163 -1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0567 2.2990 -0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0523 3.1966 -1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6796 4.3049 -1.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4071 4.5213 -2.1807 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4450 3.6289 -1.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8831 -2.3829 -1.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4939 -3.6397 -1.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9264 -3.5255 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0258 -4.0034 1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7501 -4.4222 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1770 -4.3674 1.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3405 -3.0258 2.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4092 -2.5547 1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5904 -3.4773 1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8869 -1.1797 1.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9956 -0.6538 0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3873 0.6954 1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 1.3566 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0870 1.5851 -1.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7040 0.4852 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8644 1.0943 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2767 2.4136 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4580 2.9422 -0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0785 3.1377 -1.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9274 4.2728 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6796 -2.1769 0.4653 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8777 2.6568 1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4895 1.5691 2.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2062 2.6021 1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1545 0.2594 2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6409 0.8391 2.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3171 -0.9318 2.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4815 0.4263 -2.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0876 -0.5082 -3.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4454 -1.3595 -2.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2994 1.4100 -0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0513 3.0211 -0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4358 5.0260 -2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4062 3.7565 -2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9931 -2.0327 -2.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7028 -2.5963 -2.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3712 -4.3498 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7171 -4.1671 -1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8285 -5.0470 1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0178 -3.3919 2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0295 -3.8818 0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0555 -5.4933 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0169 -4.1911 -0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5642 -5.1873 1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0116 -4.6546 2.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4179 -2.2564 2.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8719 -3.1525 3.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0083 -2.5184 0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0966 -3.5040 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3681 -4.4954 1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3367 -3.0755 1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0351 -0.4970 1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3145 -1.2474 2.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6373 -0.5918 -0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8271 -1.3907 0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7243 0.6420 2.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4548 1.3205 1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7110 2.3356 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0327 1.9085 -1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7687 2.3933 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2900 0.6561 -1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0073 0.2701 1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4611 -0.4948 -0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6052 1.2021 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7302 0.4181 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4464 3.1438 0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5847 2.2412 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2594 2.1973 -0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0915 2.2094 -2.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1091 3.6693 -2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8457 3.8189 -2.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4354 4.0638 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6507 4.7467 -0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0424 4.9322 0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 6 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 21 39 1 0 9 2 1 0 18 13 1 0 39 5 1 0 1 40 1 0 1 41 1 0 1 42 1 0 4 43 1 0 4 44 1 0 4 45 1 0 8 46 1 0 8 47 1 0 8 48 1 0 14 49 1 0 15 50 1 0 16 51 1 0 18 52 1 0 19 53 1 0 19 54 1 0 20 55 1 0 20 56 1 0 22 57 1 0 22 58 1 0 22 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 25 64 1 0 25 65 1 0 26 66 1 0 27 67 1 0 27 68 1 0 27 69 1 0 28 70 1 0 28 71 1 0 29 72 1 0 29 73 1 0 30 74 1 0 30 75 1 0 31 76 1 0 32 77 1 0 32 78 1 0 32 79 1 0 33 80 1 0 33 81 1 0 34 82 1 0 34 83 1 0 35 84 1 0 35 85 1 0 36 86 1 0 37 87 1 0 37 88 1 0 37 89 1 0 38 90 1 0 38 91 1 0 38 92 1 0 M END PDB for HMDB0259853 (Vitamin E Nicotinate)HEADER PROTEIN 25-APR-15 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 25-APR-15 0 HETATM 1 C UNK 0 13.627 -2.694 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 14.397 -4.028 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 15.937 -4.028 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 13.627 -5.362 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 14.397 -6.695 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 13.627 -8.029 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 14.397 -9.363 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 13.627 -10.696 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 15.937 -9.363 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 16.707 -8.029 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 18.247 -8.029 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 19.017 -6.695 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 18.247 -5.362 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 20.557 -6.695 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 21.327 -5.362 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 22.867 -5.362 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 23.637 -6.695 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 22.190 -7.222 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 24.817 -5.705 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 26.264 -6.232 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 26.532 -7.749 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 27.979 -8.275 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 29.158 -7.286 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 28.246 -9.792 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 29.693 -10.319 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 30.873 -9.329 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 30.606 -7.812 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 32.320 -9.856 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 33.500 -8.866 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 34.947 -9.392 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 35.214 -10.909 0.000 0.00 0.00 C+0 HETATM 32 N UNK 0 34.035 -11.899 0.000 0.00 0.00 N+0 HETATM 33 C UNK 0 32.588 -11.372 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 27.066 -10.782 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 27.334 -12.299 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 25.619 -10.255 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 24.440 -11.245 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 25.352 -8.739 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 23.905 -8.212 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 19 39 CONECT 18 17 CONECT 19 17 20 CONECT 20 19 21 CONECT 21 20 22 38 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 34 CONECT 25 24 26 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 33 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 28 CONECT 34 24 35 36 CONECT 35 34 CONECT 36 34 37 38 CONECT 37 36 CONECT 38 36 21 39 CONECT 39 38 17 MASTER 0 0 0 0 0 0 0 0 39 0 82 0 END 3D PDB for HMDB0259853 (Vitamin E Nicotinate)COMPND HMDB0259853 HETATM 1 C1 UNL 1 -4.121 1.980 1.492 1.00 0.00 C HETATM 2 C2 UNL 1 -3.821 0.856 0.585 1.00 0.00 C HETATM 3 C3 UNL 1 -2.896 -0.105 0.975 1.00 0.00 C HETATM 4 C4 UNL 1 -2.208 -0.006 2.305 1.00 0.00 C HETATM 5 C5 UNL 1 -2.583 -1.168 0.169 1.00 0.00 C HETATM 6 C6 UNL 1 -3.222 -1.246 -1.047 1.00 0.00 C HETATM 7 C7 UNL 1 -4.157 -0.284 -1.453 1.00 0.00 C HETATM 8 C8 UNL 1 -4.819 -0.428 -2.788 1.00 0.00 C HETATM 9 C9 UNL 1 -4.463 0.781 -0.632 1.00 0.00 C HETATM 10 O1 UNL 1 -5.391 1.730 -1.043 1.00 0.00 O HETATM 11 C10 UNL 1 -6.736 1.576 -0.683 1.00 0.00 C HETATM 12 O2 UNL 1 -7.025 0.554 0.012 1.00 0.00 O HETATM 13 C11 UNL 1 -7.756 2.516 -1.067 1.00 0.00 C HETATM 14 C12 UNL 1 -9.057 2.299 -0.677 1.00 0.00 C HETATM 15 C13 UNL 1 -10.052 3.197 -1.036 1.00 0.00 C HETATM 16 C14 UNL 1 -9.680 4.305 -1.795 1.00 0.00 C HETATM 17 N1 UNL 1 -8.407 4.521 -2.181 1.00 0.00 N HETATM 18 C15 UNL 1 -7.445 3.629 -1.818 1.00 0.00 C HETATM 19 C16 UNL 1 -2.883 -2.383 -1.930 1.00 0.00 C HETATM 20 C17 UNL 1 -2.494 -3.640 -1.274 1.00 0.00 C HETATM 21 C18 UNL 1 -1.926 -3.526 0.131 1.00 0.00 C HETATM 22 C19 UNL 1 -3.026 -4.003 1.077 1.00 0.00 C HETATM 23 C20 UNL 1 -0.750 -4.422 0.302 1.00 0.00 C HETATM 24 C21 UNL 1 -0.177 -4.367 1.675 1.00 0.00 C HETATM 25 C22 UNL 1 0.340 -3.026 2.033 1.00 0.00 C HETATM 26 C23 UNL 1 1.409 -2.555 1.102 1.00 0.00 C HETATM 27 C24 UNL 1 2.590 -3.477 1.102 1.00 0.00 C HETATM 28 C25 UNL 1 1.887 -1.180 1.543 1.00 0.00 C HETATM 29 C26 UNL 1 2.996 -0.654 0.629 1.00 0.00 C HETATM 30 C27 UNL 1 3.387 0.695 1.165 1.00 0.00 C HETATM 31 C28 UNL 1 4.481 1.357 0.395 1.00 0.00 C HETATM 32 C29 UNL 1 4.087 1.585 -1.063 1.00 0.00 C HETATM 33 C30 UNL 1 5.704 0.485 0.413 1.00 0.00 C HETATM 34 C31 UNL 1 6.864 1.094 -0.336 1.00 0.00 C HETATM 35 C32 UNL 1 7.277 2.414 0.260 1.00 0.00 C HETATM 36 C33 UNL 1 8.458 2.942 -0.547 1.00 0.00 C HETATM 37 C34 UNL 1 8.079 3.138 -1.990 1.00 0.00 C HETATM 38 C35 UNL 1 8.927 4.273 0.046 1.00 0.00 C HETATM 39 O3 UNL 1 -1.680 -2.177 0.465 1.00 0.00 O HETATM 40 H1 UNL 1 -4.878 2.657 1.044 1.00 0.00 H HETATM 41 H2 UNL 1 -4.490 1.569 2.456 1.00 0.00 H HETATM 42 H3 UNL 1 -3.206 2.602 1.620 1.00 0.00 H HETATM 43 H4 UNL 1 -1.154 0.259 2.143 1.00 0.00 H HETATM 44 H5 UNL 1 -2.641 0.839 2.901 1.00 0.00 H HETATM 45 H6 UNL 1 -2.317 -0.932 2.890 1.00 0.00 H HETATM 46 H7 UNL 1 -5.481 0.426 -2.947 1.00 0.00 H HETATM 47 H8 UNL 1 -4.088 -0.508 -3.606 1.00 0.00 H HETATM 48 H9 UNL 1 -5.445 -1.359 -2.703 1.00 0.00 H HETATM 49 H10 UNL 1 -9.299 1.410 -0.078 1.00 0.00 H HETATM 50 H11 UNL 1 -11.051 3.021 -0.731 1.00 0.00 H HETATM 51 H12 UNL 1 -10.436 5.026 -2.092 1.00 0.00 H HETATM 52 H13 UNL 1 -6.406 3.756 -2.103 1.00 0.00 H HETATM 53 H14 UNL 1 -1.993 -2.033 -2.538 1.00 0.00 H HETATM 54 H15 UNL 1 -3.703 -2.596 -2.656 1.00 0.00 H HETATM 55 H16 UNL 1 -3.371 -4.350 -1.287 1.00 0.00 H HETATM 56 H17 UNL 1 -1.717 -4.167 -1.893 1.00 0.00 H HETATM 57 H18 UNL 1 -2.828 -5.047 1.316 1.00 0.00 H HETATM 58 H19 UNL 1 -3.018 -3.392 2.011 1.00 0.00 H HETATM 59 H20 UNL 1 -4.029 -3.882 0.575 1.00 0.00 H HETATM 60 H21 UNL 1 -1.056 -5.493 0.050 1.00 0.00 H HETATM 61 H22 UNL 1 0.017 -4.191 -0.489 1.00 0.00 H HETATM 62 H23 UNL 1 0.564 -5.187 1.820 1.00 0.00 H HETATM 63 H24 UNL 1 -1.012 -4.655 2.410 1.00 0.00 H HETATM 64 H25 UNL 1 -0.418 -2.256 2.268 1.00 0.00 H HETATM 65 H26 UNL 1 0.872 -3.152 3.043 1.00 0.00 H HETATM 66 H27 UNL 1 1.008 -2.518 0.074 1.00 0.00 H HETATM 67 H28 UNL 1 3.097 -3.504 0.102 1.00 0.00 H HETATM 68 H29 UNL 1 2.368 -4.495 1.451 1.00 0.00 H HETATM 69 H30 UNL 1 3.337 -3.075 1.846 1.00 0.00 H HETATM 70 H31 UNL 1 1.035 -0.497 1.540 1.00 0.00 H HETATM 71 H32 UNL 1 2.314 -1.247 2.564 1.00 0.00 H HETATM 72 H33 UNL 1 2.637 -0.592 -0.401 1.00 0.00 H HETATM 73 H34 UNL 1 3.827 -1.391 0.699 1.00 0.00 H HETATM 74 H35 UNL 1 3.724 0.642 2.228 1.00 0.00 H HETATM 75 H36 UNL 1 2.455 1.321 1.192 1.00 0.00 H HETATM 76 H37 UNL 1 4.711 2.336 0.866 1.00 0.00 H HETATM 77 H38 UNL 1 3.033 1.909 -1.146 1.00 0.00 H HETATM 78 H39 UNL 1 4.769 2.393 -1.431 1.00 0.00 H HETATM 79 H40 UNL 1 4.290 0.656 -1.614 1.00 0.00 H HETATM 80 H41 UNL 1 6.007 0.270 1.445 1.00 0.00 H HETATM 81 H42 UNL 1 5.461 -0.495 -0.082 1.00 0.00 H HETATM 82 H43 UNL 1 6.605 1.202 -1.418 1.00 0.00 H HETATM 83 H44 UNL 1 7.730 0.418 -0.282 1.00 0.00 H HETATM 84 H45 UNL 1 6.446 3.144 0.222 1.00 0.00 H HETATM 85 H46 UNL 1 7.585 2.241 1.296 1.00 0.00 H HETATM 86 H47 UNL 1 9.259 2.197 -0.505 1.00 0.00 H HETATM 87 H48 UNL 1 8.091 2.209 -2.578 1.00 0.00 H HETATM 88 H49 UNL 1 7.109 3.669 -2.038 1.00 0.00 H HETATM 89 H50 UNL 1 8.846 3.819 -2.459 1.00 0.00 H HETATM 90 H51 UNL 1 9.435 4.064 0.996 1.00 0.00 H HETATM 91 H52 UNL 1 9.651 4.747 -0.623 1.00 0.00 H HETATM 92 H53 UNL 1 8.042 4.932 0.216 1.00 0.00 H CONECT 1 2 40 41 42 CONECT 2 3 3 9 CONECT 3 4 5 CONECT 4 43 44 45 CONECT 5 6 6 39 CONECT 6 7 19 CONECT 7 8 9 9 CONECT 8 46 47 48 CONECT 9 10 CONECT 10 11 CONECT 11 12 12 13 CONECT 13 14 14 18 CONECT 14 15 49 CONECT 15 16 16 50 CONECT 16 17 51 CONECT 17 18 18 CONECT 18 52 CONECT 19 20 53 54 CONECT 20 21 55 56 CONECT 21 22 23 39 CONECT 22 57 58 59 CONECT 23 24 60 61 CONECT 24 25 62 63 CONECT 25 26 64 65 CONECT 26 27 28 66 CONECT 27 67 68 69 CONECT 28 29 70 71 CONECT 29 30 72 73 CONECT 30 31 74 75 CONECT 31 32 33 76 CONECT 32 77 78 79 CONECT 33 34 80 81 CONECT 34 35 82 83 CONECT 35 36 84 85 CONECT 36 37 38 86 CONECT 37 87 88 89 CONECT 38 90 91 92 END SMILES for HMDB0259853 (Vitamin E Nicotinate)CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(OC(=O)C3=CC=CN=C3)=C(C)C(C)=C2O1 INCHI for HMDB0259853 (Vitamin E Nicotinate)InChI=1S/C35H53NO3/c1-24(2)13-9-14-25(3)15-10-16-26(4)17-11-20-35(8)21-19-31-29(7)32(27(5)28(6)33(31)39-35)38-34(37)30-18-12-22-36-23-30/h12,18,22-26H,9-11,13-17,19-21H2,1-8H3 3D Structure for HMDB0259853 (Vitamin E Nicotinate) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C35H53NO3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 535.813 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 535.402544571 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl pyridine-3-carboxylate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | tocopheryl nicotinate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(OC(=O)C3=CC=CN=C3)=C(C)C(C)=C2O1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C35H53NO3/c1-24(2)13-9-14-25(3)15-10-16-26(4)17-11-20-35(8)21-19-31-29(7)32(27(5)28(6)33(31)39-35)38-34(37)30-18-12-22-36-23-30/h12,18,22-26H,9-11,13-17,19-21H2,1-8H3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | MSCCTZZBYHQMQJ-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as vitamin e compounds. These are a group of fat-soluble compounds containing or derived either from a tocopherol or a tocotrienol skeleton. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Prenol lipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Quinone and hydroquinone lipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Vitamin E compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aromatic 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 |
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Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesUnderivatized
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Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biospecimen Locations |
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Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways |
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Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 5299 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 5500 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 |
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