Showing metabocard for Ubiquinol-9 (HMDB0259381)
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Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Detected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2021-09-11 21:55:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-11-23 22:29:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0259381 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Ubiquinol-9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)benzene-1,4-diol belongs to the class of organic compounds known as polyprenyl quinols. Polyprenyl quinols are compounds containing a polyisoprene chain attached to a quinol(hydroquinone) at the second ring position. Based on a literature review very few articles have been published on 2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)benzene-1,4-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ubiquinol-9 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ubiquinol-9 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 HMDB0259381 (Ubiquinol-9)Mrv1652309112123562D 58 58 0 0 0 0 999 V2000 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 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 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 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 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 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 -0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 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 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 20.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 21.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 22.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 23.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 21.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 4 13 1 0 0 0 0 3 14 1 0 0 0 0 15 14 1 4 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 20 19 1 4 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 25 24 1 4 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 30 29 1 4 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 35 34 1 4 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 40 39 1 4 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 45 44 1 4 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 50 49 1 4 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 M END 3D MOL for HMDB0259381 (Ubiquinol-9)HMDB0259381 RDKit 3D ubiquinol-9 142142 0 0 0 0 0 0 0 0999 V2000 -17.0249 -2.1970 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4754 -0.9231 -0.2992 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.1191 -0.7441 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2063 -0.9323 -1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6436 -1.3165 -2.4088 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8470 -0.7418 -0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8695 -0.9494 -2.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4275 -0.3609 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9768 -0.1189 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2317 -1.3972 0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6125 -1.8948 1.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9236 -3.2398 1.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4563 -1.3034 3.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1010 -1.2064 3.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0313 -0.4377 3.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8487 0.4401 2.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8640 0.9756 1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4772 1.0593 2.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7818 0.8576 0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4690 1.5986 0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1988 2.6434 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1819 3.0967 -0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9589 3.4625 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1322 2.8625 1.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 3.7117 1.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2813 3.5667 1.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0562 4.8496 2.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1782 2.4983 1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5690 1.2563 0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7261 0.3504 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0614 -0.0378 -0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2507 0.4403 -1.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2035 -0.9707 -0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 -0.3703 -1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1388 0.0662 -2.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7618 -0.3990 -3.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4254 0.1261 -5.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8118 -1.4245 -3.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1225 -0.8079 -4.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1665 -1.8129 -4.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2879 -1.7013 -3.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4430 -0.4444 -2.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2391 -2.8392 -3.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5381 -3.5115 -2.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2704 -2.9832 -1.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0668 -1.9970 -0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5375 -0.9605 -1.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6304 -1.8644 0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1350 -0.5074 1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6341 -0.2812 2.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3772 0.7785 2.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8564 0.9648 4.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7602 1.8075 1.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3196 -0.1627 1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8394 0.2257 2.5765 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.6650 -0.3598 1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5540 -0.1652 2.1372 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.9725 -1.1342 3.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0414 -2.0842 0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1287 -2.7450 -0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3727 -2.7800 0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6054 -1.4829 -2.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3317 -0.5720 -3.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6097 -2.0171 -2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9688 -0.3247 -1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9329 0.4302 1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5267 0.5653 -0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2072 -1.9915 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8129 -3.1066 1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3195 -3.8835 2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1380 -3.6705 0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0698 -1.9382 3.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9291 -0.2731 3.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2196 -0.9275 4.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7521 -2.3316 3.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0166 -0.6548 3.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4607 1.9501 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7780 1.2697 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0251 0.2845 0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5535 2.1459 2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7899 0.6432 2.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3229 1.3305 -0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5469 -0.1918 0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7862 1.2329 1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3155 2.2684 -1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1256 3.3317 -0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7878 4.0189 -1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3101 4.4584 0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 3.4587 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9322 1.8317 1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8201 2.8511 2.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3375 4.7485 2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4337 5.3768 2.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9906 4.5251 2.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1762 5.4683 1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7980 2.2372 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9107 2.9523 0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9899 0.7027 1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0061 1.4533 -0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2934 0.0206 1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4226 1.4947 -2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1495 0.2317 -1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4199 -0.1373 -2.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4930 -1.3886 0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8796 -1.8529 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7581 0.5237 -0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2646 -1.0762 -1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4101 0.8626 -3.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3305 0.0676 -5.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9556 -0.4128 -6.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7478 1.2072 -5.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4936 -2.2363 -4.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9775 -1.9083 -2.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2601 0.1678 -3.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8973 -0.5871 -5.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0539 -2.7486 -4.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7075 -0.7332 -1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5042 0.1241 -2.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2653 0.1835 -3.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7182 -3.6312 -4.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1321 -2.6067 -4.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8857 -4.5875 -2.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4878 -3.7969 -1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1107 -3.6157 -0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6466 -0.7693 -1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4051 -1.1671 -2.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0910 0.0535 -1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7289 -1.7964 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3090 -2.7023 1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5417 0.3114 0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0497 -0.4239 1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3906 -0.9925 3.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3688 0.0332 4.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5594 1.8188 4.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9897 1.1209 4.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8280 2.1660 1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1617 2.6996 2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4730 1.4132 0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5182 0.3604 3.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0657 -1.3325 2.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9566 -0.7119 4.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3852 -2.0814 3.0172 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 4 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 3 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 3 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 3 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 2 3 31 32 1 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 2 3 36 37 1 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 2 3 41 42 1 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 2 3 46 47 1 0 46 48 1 0 48 49 1 0 49 50 1 0 50 51 2 3 51 52 1 0 51 53 1 0 8 54 1 0 54 55 1 0 54 56 2 0 56 57 1 0 57 58 1 0 56 3 1 0 1 59 1 0 1 60 1 0 1 61 1 0 5 62 1 0 7 63 1 0 7 64 1 0 7 65 1 0 9 66 1 0 9 67 1 0 10 68 1 0 12 69 1 0 12 70 1 0 12 71 1 0 13 72 1 0 13 73 1 0 14 74 1 0 14 75 1 0 15 76 1 0 17 77 1 0 17 78 1 0 17 79 1 0 18 80 1 0 18 81 1 0 19 82 1 0 19 83 1 0 20 84 1 0 22 85 1 0 22 86 1 0 22 87 1 0 23 88 1 0 23 89 1 0 24 90 1 0 24 91 1 0 25 92 1 0 27 93 1 0 27 94 1 0 27 95 1 0 28 96 1 0 28 97 1 0 29 98 1 0 29 99 1 0 30100 1 0 32101 1 0 32102 1 0 32103 1 0 33104 1 0 33105 1 0 34106 1 0 34107 1 0 35108 1 0 37109 1 0 37110 1 0 37111 1 0 38112 1 0 38113 1 0 39114 1 0 39115 1 0 40116 1 0 42117 1 0 42118 1 0 42119 1 0 43120 1 0 43121 1 0 44122 1 0 44123 1 0 45124 1 0 47125 1 0 47126 1 0 47127 1 0 48128 1 0 48129 1 0 49130 1 0 49131 1 0 50132 1 0 52133 1 0 52134 1 0 52135 1 0 53136 1 0 53137 1 0 53138 1 0 55139 1 0 58140 1 0 58141 1 0 58142 1 0 M END 3D SDF for HMDB0259381 (Ubiquinol-9)Mrv1652309112123562D 58 58 0 0 0 0 999 V2000 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 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 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 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 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 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 -0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 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 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 20.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 21.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 22.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 23.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 21.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 4 13 1 0 0 0 0 3 14 1 0 0 0 0 15 14 1 4 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 20 19 1 4 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 25 24 1 4 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 30 29 1 4 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 35 34 1 4 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 40 39 1 4 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 45 44 1 4 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 50 49 1 4 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 M END > <DATABASE_ID> HMDB0259381 > <DATABASE_NAME> hmdb > <SMILES> COC1=C(O)C(C)=C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(O)=C1OC > <INCHI_IDENTIFIER> InChI=1S/C54H84O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38,55-56H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3 > <INCHI_KEY> NPCOQXAVBJJZBQ-UHFFFAOYSA-N > <FORMULA> C54H84O4 > <MOLECULAR_WEIGHT> 797.262 > <EXACT_MASS> 796.636961185 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 142 > <JCHEM_AVERAGE_POLARIZABILITY> 103.79846752944661 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)benzene-1,4-diol > <ALOGPS_LOGP> 9.56 > <JCHEM_LOGP> 16.57047523 > <ALOGPS_LOGS> -6.51 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.153761006645082 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.266548299637904 > <JCHEM_PKA_STRONGEST_BASIC> -4.664919089384427 > <JCHEM_POLAR_SURFACE_AREA> 58.92 > <JCHEM_REFRACTIVITY> 262.651 > <JCHEM_ROTATABLE_BOND_COUNT> 28 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.45e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> 2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)benzene-1,4-diol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0259381 (Ubiquinol-9)HMDB0259381 RDKit 3D ubiquinol-9 142142 0 0 0 0 0 0 0 0999 V2000 -17.0249 -2.1970 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4754 -0.9231 -0.2992 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.1191 -0.7441 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2063 -0.9323 -1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6436 -1.3165 -2.4088 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8470 -0.7418 -0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8695 -0.9494 -2.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4275 -0.3609 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9768 -0.1189 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2317 -1.3972 0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6125 -1.8948 1.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9236 -3.2398 1.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4563 -1.3034 3.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1010 -1.2064 3.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0313 -0.4377 3.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8487 0.4401 2.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8640 0.9756 1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4772 1.0593 2.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7818 0.8576 0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4690 1.5986 0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1988 2.6434 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1819 3.0967 -0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9589 3.4625 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1322 2.8625 1.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 3.7117 1.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2813 3.5667 1.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0562 4.8496 2.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1782 2.4983 1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5690 1.2563 0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7261 0.3504 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0614 -0.0378 -0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2507 0.4403 -1.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2035 -0.9707 -0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 -0.3703 -1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1388 0.0662 -2.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7618 -0.3990 -3.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4254 0.1261 -5.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8118 -1.4245 -3.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1225 -0.8079 -4.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1665 -1.8129 -4.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2879 -1.7013 -3.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4430 -0.4444 -2.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2391 -2.8392 -3.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5381 -3.5115 -2.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2704 -2.9832 -1.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0668 -1.9970 -0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5375 -0.9605 -1.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6304 -1.8644 0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1350 -0.5074 1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6341 -0.2812 2.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3772 0.7785 2.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8564 0.9648 4.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7602 1.8075 1.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3196 -0.1627 1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8394 0.2257 2.5765 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.6650 -0.3598 1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5540 -0.1652 2.1372 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.9725 -1.1342 3.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0414 -2.0842 0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1287 -2.7450 -0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3727 -2.7800 0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6054 -1.4829 -2.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3317 -0.5720 -3.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6097 -2.0171 -2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9688 -0.3247 -1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9329 0.4302 1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5267 0.5653 -0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2072 -1.9915 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8129 -3.1066 1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3195 -3.8835 2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1380 -3.6705 0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0698 -1.9382 3.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9291 -0.2731 3.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2196 -0.9275 4.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7521 -2.3316 3.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0166 -0.6548 3.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4607 1.9501 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7780 1.2697 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0251 0.2845 0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5535 2.1459 2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7899 0.6432 2.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3229 1.3305 -0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5469 -0.1918 0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7862 1.2329 1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3155 2.2684 -1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1256 3.3317 -0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7878 4.0189 -1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3101 4.4584 0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 3.4587 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9322 1.8317 1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8201 2.8511 2.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3375 4.7485 2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4337 5.3768 2.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9906 4.5251 2.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1762 5.4683 1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7980 2.2372 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9107 2.9523 0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9899 0.7027 1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0061 1.4533 -0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2934 0.0206 1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4226 1.4947 -2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1495 0.2317 -1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4199 -0.1373 -2.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4930 -1.3886 0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8796 -1.8529 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7581 0.5237 -0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2646 -1.0762 -1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4101 0.8626 -3.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3305 0.0676 -5.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9556 -0.4128 -6.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7478 1.2072 -5.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4936 -2.2363 -4.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9775 -1.9083 -2.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2601 0.1678 -3.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8973 -0.5871 -5.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0539 -2.7486 -4.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7075 -0.7332 -1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5042 0.1241 -2.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2653 0.1835 -3.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7182 -3.6312 -4.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1321 -2.6067 -4.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8857 -4.5875 -2.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4878 -3.7969 -1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1107 -3.6157 -0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6466 -0.7693 -1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4051 -1.1671 -2.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0910 0.0535 -1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7289 -1.7964 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3090 -2.7023 1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5417 0.3114 0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0497 -0.4239 1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3906 -0.9925 3.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3688 0.0332 4.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5594 1.8188 4.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9897 1.1209 4.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8280 2.1660 1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1617 2.6996 2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4730 1.4132 0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5182 0.3604 3.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0657 -1.3325 2.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9566 -0.7119 4.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3852 -2.0814 3.0172 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 4 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 3 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 3 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 3 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 2 3 31 32 1 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 2 3 36 37 1 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 2 3 41 42 1 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 2 3 46 47 1 0 46 48 1 0 48 49 1 0 49 50 1 0 50 51 2 3 51 52 1 0 51 53 1 0 8 54 1 0 54 55 1 0 54 56 2 0 56 57 1 0 57 58 1 0 56 3 1 0 1 59 1 0 1 60 1 0 1 61 1 0 5 62 1 0 7 63 1 0 7 64 1 0 7 65 1 0 9 66 1 0 9 67 1 0 10 68 1 0 12 69 1 0 12 70 1 0 12 71 1 0 13 72 1 0 13 73 1 0 14 74 1 0 14 75 1 0 15 76 1 0 17 77 1 0 17 78 1 0 17 79 1 0 18 80 1 0 18 81 1 0 19 82 1 0 19 83 1 0 20 84 1 0 22 85 1 0 22 86 1 0 22 87 1 0 23 88 1 0 23 89 1 0 24 90 1 0 24 91 1 0 25 92 1 0 27 93 1 0 27 94 1 0 27 95 1 0 28 96 1 0 28 97 1 0 29 98 1 0 29 99 1 0 30100 1 0 32101 1 0 32102 1 0 32103 1 0 33104 1 0 33105 1 0 34106 1 0 34107 1 0 35108 1 0 37109 1 0 37110 1 0 37111 1 0 38112 1 0 38113 1 0 39114 1 0 39115 1 0 40116 1 0 42117 1 0 42118 1 0 42119 1 0 43120 1 0 43121 1 0 44122 1 0 44123 1 0 45124 1 0 47125 1 0 47126 1 0 47127 1 0 48128 1 0 48129 1 0 49130 1 0 49131 1 0 50132 1 0 52133 1 0 52134 1 0 52135 1 0 53136 1 0 53137 1 0 53138 1 0 55139 1 0 58140 1 0 58141 1 0 58142 1 0 M END PDB for HMDB0259381 (Ubiquinol-9)HEADER PROTEIN 11-SEP-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 11-SEP-21 0 HETATM 1 C UNK 0 1.334 3.850 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 1.334 2.310 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 2.667 1.540 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 2.667 -0.000 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 0.000 1.540 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 -1.334 2.310 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 -1.334 -0.770 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 -2.667 0.000 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 1.334 -2.310 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 -0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 4.001 -0.770 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 4.001 2.310 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 4.001 3.850 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 5.335 4.620 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 6.668 3.850 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 5.335 6.160 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 6.668 6.930 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 6.668 8.470 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 8.002 9.240 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 9.336 8.470 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 8.002 10.780 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 9.336 11.550 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 9.336 13.090 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 10.669 13.860 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 12.003 13.090 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 10.669 15.400 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 12.003 16.170 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 12.003 17.710 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 13.337 18.480 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 14.670 17.710 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 13.337 20.020 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 14.670 20.790 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 14.670 22.330 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 16.004 23.100 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 17.338 22.330 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 16.004 24.640 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 17.338 25.410 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 17.338 26.950 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 18.672 27.720 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 20.005 26.950 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 18.672 29.260 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 20.005 30.030 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 20.005 31.570 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 21.339 32.340 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 22.673 31.570 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 21.339 33.880 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 22.673 34.650 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 22.673 36.190 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 24.006 36.960 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 25.340 36.190 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 24.006 38.500 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 25.340 39.270 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 25.340 40.810 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 26.674 41.580 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 26.674 43.120 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 28.007 40.810 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 7 CONECT 3 2 4 14 CONECT 4 3 5 13 CONECT 5 4 6 11 CONECT 6 5 7 9 CONECT 7 6 2 8 CONECT 8 7 CONECT 9 6 10 CONECT 10 9 CONECT 11 5 12 CONECT 12 11 CONECT 13 4 CONECT 14 3 15 CONECT 15 14 16 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 MASTER 0 0 0 0 0 0 0 0 58 0 116 0 END 3D PDB for HMDB0259381 (Ubiquinol-9)COMPND HMDB0259381 HETATM 1 C1 UNL 1 -17.025 -2.197 -0.022 1.00 0.00 C HETATM 2 O1 UNL 1 -16.475 -0.923 -0.299 1.00 0.00 O HETATM 3 C2 UNL 1 -15.119 -0.744 -0.142 1.00 0.00 C HETATM 4 C3 UNL 1 -14.206 -0.932 -1.169 1.00 0.00 C HETATM 5 O2 UNL 1 -14.644 -1.316 -2.409 1.00 0.00 O HETATM 6 C4 UNL 1 -12.847 -0.742 -0.975 1.00 0.00 C HETATM 7 C5 UNL 1 -11.870 -0.949 -2.080 1.00 0.00 C HETATM 8 C6 UNL 1 -12.428 -0.361 0.267 1.00 0.00 C HETATM 9 C7 UNL 1 -10.977 -0.119 0.564 1.00 0.00 C HETATM 10 C8 UNL 1 -10.232 -1.397 0.653 1.00 0.00 C HETATM 11 C9 UNL 1 -9.612 -1.895 1.694 1.00 0.00 C HETATM 12 C10 UNL 1 -8.924 -3.240 1.517 1.00 0.00 C HETATM 13 C11 UNL 1 -9.456 -1.303 3.029 1.00 0.00 C HETATM 14 C12 UNL 1 -8.101 -1.206 3.551 1.00 0.00 C HETATM 15 C13 UNL 1 -7.031 -0.438 3.039 1.00 0.00 C HETATM 16 C14 UNL 1 -6.849 0.440 2.114 1.00 0.00 C HETATM 17 C15 UNL 1 -7.864 0.976 1.170 1.00 0.00 C HETATM 18 C16 UNL 1 -5.477 1.059 2.016 1.00 0.00 C HETATM 19 C17 UNL 1 -4.782 0.858 0.687 1.00 0.00 C HETATM 20 C18 UNL 1 -3.469 1.599 0.866 1.00 0.00 C HETATM 21 C19 UNL 1 -3.199 2.643 0.129 1.00 0.00 C HETATM 22 C20 UNL 1 -4.182 3.097 -0.891 1.00 0.00 C HETATM 23 C21 UNL 1 -1.959 3.462 0.337 1.00 0.00 C HETATM 24 C22 UNL 1 -1.132 2.862 1.465 1.00 0.00 C HETATM 25 C23 UNL 1 0.001 3.712 1.784 1.00 0.00 C HETATM 26 C24 UNL 1 1.281 3.567 1.760 1.00 0.00 C HETATM 27 C25 UNL 1 2.056 4.850 2.228 1.00 0.00 C HETATM 28 C26 UNL 1 2.178 2.498 1.369 1.00 0.00 C HETATM 29 C27 UNL 1 1.569 1.256 0.835 1.00 0.00 C HETATM 30 C28 UNL 1 2.726 0.350 0.522 1.00 0.00 C HETATM 31 C29 UNL 1 3.061 -0.038 -0.690 1.00 0.00 C HETATM 32 C30 UNL 1 2.251 0.440 -1.826 1.00 0.00 C HETATM 33 C31 UNL 1 4.204 -0.971 -0.805 1.00 0.00 C HETATM 34 C32 UNL 1 5.387 -0.370 -1.483 1.00 0.00 C HETATM 35 C33 UNL 1 5.139 0.066 -2.845 1.00 0.00 C HETATM 36 C34 UNL 1 5.762 -0.399 -3.896 1.00 0.00 C HETATM 37 C35 UNL 1 5.425 0.126 -5.269 1.00 0.00 C HETATM 38 C36 UNL 1 6.812 -1.424 -3.816 1.00 0.00 C HETATM 39 C37 UNL 1 8.123 -0.808 -4.378 1.00 0.00 C HETATM 40 C38 UNL 1 9.166 -1.813 -4.251 1.00 0.00 C HETATM 41 C39 UNL 1 10.288 -1.701 -3.500 1.00 0.00 C HETATM 42 C40 UNL 1 10.443 -0.444 -2.750 1.00 0.00 C HETATM 43 C41 UNL 1 11.239 -2.839 -3.523 1.00 0.00 C HETATM 44 C42 UNL 1 11.538 -3.511 -2.275 1.00 0.00 C HETATM 45 C43 UNL 1 12.270 -2.983 -1.156 1.00 0.00 C HETATM 46 C44 UNL 1 13.067 -1.997 -0.909 1.00 0.00 C HETATM 47 C45 UNL 1 13.537 -0.960 -1.844 1.00 0.00 C HETATM 48 C46 UNL 1 13.630 -1.864 0.501 1.00 0.00 C HETATM 49 C47 UNL 1 13.135 -0.507 1.016 1.00 0.00 C HETATM 50 C48 UNL 1 13.634 -0.281 2.403 1.00 0.00 C HETATM 51 C49 UNL 1 14.377 0.778 2.708 1.00 0.00 C HETATM 52 C50 UNL 1 14.856 0.965 4.119 1.00 0.00 C HETATM 53 C51 UNL 1 14.760 1.807 1.711 1.00 0.00 C HETATM 54 C52 UNL 1 -13.320 -0.163 1.326 1.00 0.00 C HETATM 55 O3 UNL 1 -12.839 0.226 2.577 1.00 0.00 O HETATM 56 C53 UNL 1 -14.665 -0.360 1.099 1.00 0.00 C HETATM 57 O4 UNL 1 -15.554 -0.165 2.137 1.00 0.00 O HETATM 58 C54 UNL 1 -15.972 -1.134 3.058 1.00 0.00 C HETATM 59 H1 UNL 1 -18.041 -2.084 0.425 1.00 0.00 H HETATM 60 H2 UNL 1 -17.129 -2.745 -0.976 1.00 0.00 H HETATM 61 H3 UNL 1 -16.373 -2.780 0.697 1.00 0.00 H HETATM 62 H4 UNL 1 -15.605 -1.483 -2.660 1.00 0.00 H HETATM 63 H5 UNL 1 -12.332 -0.572 -3.039 1.00 0.00 H HETATM 64 H6 UNL 1 -11.610 -2.017 -2.231 1.00 0.00 H HETATM 65 H7 UNL 1 -10.969 -0.325 -1.943 1.00 0.00 H HETATM 66 H8 UNL 1 -10.933 0.430 1.516 1.00 0.00 H HETATM 67 H9 UNL 1 -10.527 0.565 -0.195 1.00 0.00 H HETATM 68 H10 UNL 1 -10.207 -1.991 -0.287 1.00 0.00 H HETATM 69 H11 UNL 1 -7.813 -3.107 1.612 1.00 0.00 H HETATM 70 H12 UNL 1 -9.320 -3.883 2.328 1.00 0.00 H HETATM 71 H13 UNL 1 -9.138 -3.671 0.537 1.00 0.00 H HETATM 72 H14 UNL 1 -10.070 -1.938 3.775 1.00 0.00 H HETATM 73 H15 UNL 1 -9.929 -0.273 3.081 1.00 0.00 H HETATM 74 H16 UNL 1 -8.220 -0.927 4.696 1.00 0.00 H HETATM 75 H17 UNL 1 -7.752 -2.332 3.688 1.00 0.00 H HETATM 76 H18 UNL 1 -6.017 -0.655 3.595 1.00 0.00 H HETATM 77 H19 UNL 1 -7.461 1.950 0.729 1.00 0.00 H HETATM 78 H20 UNL 1 -8.778 1.270 1.681 1.00 0.00 H HETATM 79 H21 UNL 1 -8.025 0.284 0.344 1.00 0.00 H HETATM 80 H22 UNL 1 -5.553 2.146 2.264 1.00 0.00 H HETATM 81 H23 UNL 1 -4.790 0.643 2.806 1.00 0.00 H HETATM 82 H24 UNL 1 -5.323 1.330 -0.142 1.00 0.00 H HETATM 83 H25 UNL 1 -4.547 -0.192 0.476 1.00 0.00 H HETATM 84 H26 UNL 1 -2.786 1.233 1.612 1.00 0.00 H HETATM 85 H27 UNL 1 -4.316 2.268 -1.632 1.00 0.00 H HETATM 86 H28 UNL 1 -5.126 3.332 -0.397 1.00 0.00 H HETATM 87 H29 UNL 1 -3.788 4.019 -1.371 1.00 0.00 H HETATM 88 H30 UNL 1 -2.310 4.458 0.650 1.00 0.00 H HETATM 89 H31 UNL 1 -1.375 3.459 -0.583 1.00 0.00 H HETATM 90 H32 UNL 1 -0.932 1.832 1.210 1.00 0.00 H HETATM 91 H33 UNL 1 -1.820 2.851 2.362 1.00 0.00 H HETATM 92 H34 UNL 1 -0.337 4.749 2.141 1.00 0.00 H HETATM 93 H35 UNL 1 1.434 5.377 2.961 1.00 0.00 H HETATM 94 H36 UNL 1 2.991 4.525 2.702 1.00 0.00 H HETATM 95 H37 UNL 1 2.176 5.468 1.339 1.00 0.00 H HETATM 96 H38 UNL 1 2.798 2.237 2.271 1.00 0.00 H HETATM 97 H39 UNL 1 2.911 2.952 0.629 1.00 0.00 H HETATM 98 H40 UNL 1 0.990 0.703 1.619 1.00 0.00 H HETATM 99 H41 UNL 1 1.006 1.453 -0.065 1.00 0.00 H HETATM 100 H42 UNL 1 3.293 0.021 1.386 1.00 0.00 H HETATM 101 H43 UNL 1 2.423 1.495 -2.009 1.00 0.00 H HETATM 102 H44 UNL 1 1.149 0.232 -1.622 1.00 0.00 H HETATM 103 H45 UNL 1 2.420 -0.137 -2.769 1.00 0.00 H HETATM 104 H46 UNL 1 4.493 -1.389 0.185 1.00 0.00 H HETATM 105 H47 UNL 1 3.880 -1.853 -1.413 1.00 0.00 H HETATM 106 H48 UNL 1 5.758 0.524 -0.855 1.00 0.00 H HETATM 107 H49 UNL 1 6.265 -1.076 -1.360 1.00 0.00 H HETATM 108 H50 UNL 1 4.410 0.863 -3.026 1.00 0.00 H HETATM 109 H51 UNL 1 4.331 0.068 -5.446 1.00 0.00 H HETATM 110 H52 UNL 1 5.956 -0.413 -6.050 1.00 0.00 H HETATM 111 H53 UNL 1 5.748 1.207 -5.302 1.00 0.00 H HETATM 112 H54 UNL 1 6.494 -2.236 -4.557 1.00 0.00 H HETATM 113 H55 UNL 1 6.977 -1.908 -2.871 1.00 0.00 H HETATM 114 H56 UNL 1 8.260 0.168 -3.945 1.00 0.00 H HETATM 115 H57 UNL 1 7.897 -0.587 -5.485 1.00 0.00 H HETATM 116 H58 UNL 1 9.054 -2.749 -4.794 1.00 0.00 H HETATM 117 H59 UNL 1 10.708 -0.733 -1.688 1.00 0.00 H HETATM 118 H60 UNL 1 9.504 0.124 -2.612 1.00 0.00 H HETATM 119 H61 UNL 1 11.265 0.183 -3.119 1.00 0.00 H HETATM 120 H62 UNL 1 10.718 -3.631 -4.191 1.00 0.00 H HETATM 121 H63 UNL 1 12.132 -2.607 -4.170 1.00 0.00 H HETATM 122 H64 UNL 1 11.886 -4.587 -2.520 1.00 0.00 H HETATM 123 H65 UNL 1 10.488 -3.797 -1.839 1.00 0.00 H HETATM 124 H66 UNL 1 12.111 -3.616 -0.169 1.00 0.00 H HETATM 125 H67 UNL 1 14.647 -0.769 -1.732 1.00 0.00 H HETATM 126 H68 UNL 1 13.405 -1.167 -2.915 1.00 0.00 H HETATM 127 H69 UNL 1 13.091 0.054 -1.580 1.00 0.00 H HETATM 128 H70 UNL 1 14.729 -1.796 0.395 1.00 0.00 H HETATM 129 H71 UNL 1 13.309 -2.702 1.135 1.00 0.00 H HETATM 130 H72 UNL 1 13.542 0.311 0.385 1.00 0.00 H HETATM 131 H73 UNL 1 12.050 -0.424 1.051 1.00 0.00 H HETATM 132 H74 UNL 1 13.391 -0.993 3.182 1.00 0.00 H HETATM 133 H75 UNL 1 15.369 0.033 4.477 1.00 0.00 H HETATM 134 H76 UNL 1 15.559 1.819 4.160 1.00 0.00 H HETATM 135 H77 UNL 1 13.990 1.121 4.797 1.00 0.00 H HETATM 136 H78 UNL 1 13.828 2.166 1.186 1.00 0.00 H HETATM 137 H79 UNL 1 15.162 2.700 2.217 1.00 0.00 H HETATM 138 H80 UNL 1 15.473 1.413 0.932 1.00 0.00 H HETATM 139 H81 UNL 1 -13.518 0.360 3.312 1.00 0.00 H HETATM 140 H82 UNL 1 -17.066 -1.332 2.852 1.00 0.00 H HETATM 141 H83 UNL 1 -15.957 -0.712 4.096 1.00 0.00 H HETATM 142 H84 UNL 1 -15.385 -2.081 3.017 1.00 0.00 H CONECT 1 2 59 60 61 CONECT 2 3 CONECT 3 4 4 56 CONECT 4 5 6 CONECT 5 62 CONECT 6 7 8 8 CONECT 7 63 64 65 CONECT 8 9 54 CONECT 9 10 66 67 CONECT 10 11 11 68 CONECT 11 12 13 CONECT 12 69 70 71 CONECT 13 14 72 73 CONECT 14 15 74 75 CONECT 15 16 16 76 CONECT 16 17 18 CONECT 17 77 78 79 CONECT 18 19 80 81 CONECT 19 20 82 83 CONECT 20 21 21 84 CONECT 21 22 23 CONECT 22 85 86 87 CONECT 23 24 88 89 CONECT 24 25 90 91 CONECT 25 26 26 92 CONECT 26 27 28 CONECT 27 93 94 95 CONECT 28 29 96 97 CONECT 29 30 98 99 CONECT 30 31 31 100 CONECT 31 32 33 CONECT 32 101 102 103 CONECT 33 34 104 105 CONECT 34 35 106 107 CONECT 35 36 36 108 CONECT 36 37 38 CONECT 37 109 110 111 CONECT 38 39 112 113 CONECT 39 40 114 115 CONECT 40 41 41 116 CONECT 41 42 43 CONECT 42 117 118 119 CONECT 43 44 120 121 CONECT 44 45 122 123 CONECT 45 46 46 124 CONECT 46 47 48 CONECT 47 125 126 127 CONECT 48 49 128 129 CONECT 49 50 130 131 CONECT 50 51 51 132 CONECT 51 52 53 CONECT 52 133 134 135 CONECT 53 136 137 138 CONECT 54 55 56 56 CONECT 55 139 CONECT 56 57 CONECT 57 58 CONECT 58 140 141 142 END SMILES for HMDB0259381 (Ubiquinol-9)COC1=C(O)C(C)=C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(O)=C1OC INCHI for HMDB0259381 (Ubiquinol-9)InChI=1S/C54H84O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38,55-56H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3 3D Structure for HMDB0259381 (Ubiquinol-9) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C54H84O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 797.262 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 796.636961185 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)benzene-1,4-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)benzene-1,4-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC1=C(O)C(C)=C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(O)=C1OC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C54H84O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38,55-56H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NPCOQXAVBJJZBQ-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as polyprenyl quinols. Polyprenyl quinols are compounds containing a polyisoprene chain attached to a quinol(hydroquinone) at the second ring position. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Quinone and hydroquinone lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Polyprenyl quinols | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aromatic homomonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors |
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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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GC-MS Spectra
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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 | 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 | 75110389 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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