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Showing metabocard for 2-decaprenyl-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone (HMDB0062565)
Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2017-03-23 04:25:37 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 03:17:56 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0062565 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 2-decaprenyl-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 4-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-3,5-diene-1,2-dione belongs to the class of organic compounds known as polyterpenoids. These are terpenoids consisting of more than eight isoprene units. 4-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-3,5-diene-1,2-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0062565 (2-decaprenyl-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone)Mrv1652303231705252D 71 71 0 0 0 0 999 V2000 -12.1460 21.8625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 22.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 21.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 20.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 19.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 16.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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 2.1434 1.2375 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 2.1434 -0.4125 0.0000 O 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 0.7145 -1.2375 0.0000 O 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 -0.7145 -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 0.0000 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 -11.4315 23.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 23.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 23.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 24.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 24.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 25.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 25.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 25.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 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 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 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 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 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 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 59 62 2 0 0 0 0 52 62 1 0 0 0 0 62 63 1 0 0 0 0 2 64 2 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 M END 3D MOL for HMDB0062565 (2-decaprenyl-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone)HMDB0062565 RDKit 3D 2-decaprenyl-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone 150150 0 0 0 0 0 0 0 0999 V2000 18.8406 0.5494 -3.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2393 -0.7275 -2.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7740 -1.0152 -1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7294 -0.3507 -0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1722 0.6132 -1.8597 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1950 -0.5919 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0577 0.2540 0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8321 -0.0295 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6866 -0.2257 0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5767 -0.1688 2.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4853 -0.5503 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4251 0.5485 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2271 0.1466 -0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8894 0.7503 -2.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7695 1.8720 -2.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6383 0.4049 -2.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8071 -0.6096 -2.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2175 -0.3259 -0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8521 0.8351 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9884 2.1024 -1.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2965 0.9170 1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9192 1.4745 1.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8573 0.6955 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1713 1.0992 -0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4025 2.4292 -1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0446 0.2567 -1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 -0.9660 -0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3279 -1.7525 -0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5009 -1.8426 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7058 -1.1474 1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6220 -2.6697 -0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8087 -1.8295 -1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4231 -1.0617 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3731 0.2497 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6800 0.8760 -1.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9534 1.1586 0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7249 0.6319 1.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9222 -0.1118 1.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3734 -1.2528 2.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5924 -1.9123 3.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6283 -1.9202 1.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3845 -1.1161 0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9516 0.1343 1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2525 0.4268 0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0528 -0.4918 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7746 1.7067 1.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9046 1.6555 2.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1610 1.1131 1.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2941 1.8439 1.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1072 3.2530 2.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6131 1.4385 1.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8216 0.0730 0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1312 -0.2202 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8235 -0.6207 -1.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2846 -0.7541 -1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1245 -0.9146 -2.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7472 -1.5016 1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2209 -1.7635 2.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9071 -2.2961 0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4349 -3.1796 1.3976 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4237 -2.0348 -0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4208 -2.6923 -1.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1787 0.7076 -4.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7265 0.5966 -2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1855 1.3891 -2.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7385 0.2882 -2.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8627 0.1633 1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3297 1.3132 0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9272 -0.0659 -1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0177 0.7913 2.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4843 -0.0749 2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9431 -1.0556 2.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0914 -1.5123 0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7217 -0.7139 -1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0901 0.5918 0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7998 1.5194 -0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6207 -0.6772 -0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8196 1.5554 -2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4610 2.1371 -3.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5925 2.8089 -1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2185 1.3179 -3.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0196 -0.1017 -3.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0391 -1.0609 -2.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4924 -1.5095 -1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0416 -1.1931 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5103 2.0185 -2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3419 2.9106 -0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0125 2.4655 -1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3327 -0.0756 1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0414 1.5382 1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8596 2.5246 0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6982 1.5810 2.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6391 -0.3047 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4056 3.1824 -0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 2.4657 -1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4849 2.6986 -1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1475 0.8973 -1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3175 -0.0461 -2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7274 -1.6092 -0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6537 -0.6465 0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1709 -2.2539 -1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6727 -0.0603 1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8729 -1.4815 1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6554 -1.4626 1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8811 -3.4444 -0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2113 -3.1856 -1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6053 -2.5653 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6012 -1.2341 -2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8876 -1.6040 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6710 0.4514 -1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6566 1.9811 -1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2943 0.6540 -2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1101 1.8495 1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5957 1.8956 0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1065 0.1014 2.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1141 1.5375 2.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4826 0.3325 0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5244 -1.9587 2.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8525 -1.4156 4.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9456 -2.9678 3.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4164 -2.9098 1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2273 -2.1191 2.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6860 -0.9196 -0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1512 -1.8030 0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4253 0.8289 1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5343 -1.2908 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4961 -0.8926 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8606 0.1240 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9475 2.3427 1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0896 2.2840 0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0705 2.6647 2.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6320 1.0127 3.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2242 0.1098 1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0651 3.8096 2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3334 3.7804 1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9115 3.1998 3.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8995 2.1470 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.4075 1.6467 2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5983 -0.7187 1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.9290 -0.0919 0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0692 -0.1329 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.6890 -1.1872 -2.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.5495 -1.4869 -0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.7730 0.2175 -1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8494 -1.9928 -2.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7547 -0.7189 -3.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1949 -0.3039 -3.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7024 -2.6560 2.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3251 -0.9224 3.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1293 -2.0289 2.3193 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 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 34 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 39 40 1 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 44 45 1 0 44 46 1 0 46 47 1 0 47 48 1 0 48 49 2 0 49 50 1 0 49 51 1 0 51 52 1 0 52 53 1 0 53 54 2 3 54 55 1 0 54 56 1 0 6 57 2 0 57 58 1 0 57 59 1 0 59 60 2 0 59 61 1 0 61 62 2 0 61 3 1 0 1 63 1 0 1 64 1 0 1 65 1 0 5 66 1 0 7 67 1 0 7 68 1 0 8 69 1 0 10 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 15 78 1 0 15 79 1 0 15 80 1 0 16 81 1 0 16 82 1 0 17 83 1 0 17 84 1 0 18 85 1 0 20 86 1 0 20 87 1 0 20 88 1 0 21 89 1 0 21 90 1 0 22 91 1 0 22 92 1 0 23 93 1 0 25 94 1 0 25 95 1 0 25 96 1 0 26 97 1 0 26 98 1 0 27 99 1 0 27100 1 0 28101 1 0 30102 1 0 30103 1 0 30104 1 0 31105 1 0 31106 1 0 32107 1 0 32108 1 0 33109 1 0 35110 1 0 35111 1 0 35112 1 0 36113 1 0 36114 1 0 37115 1 0 37116 1 0 38117 1 0 40118 1 0 40119 1 0 40120 1 0 41121 1 0 41122 1 0 42123 1 0 42124 1 0 43125 1 0 45126 1 0 45127 1 0 45128 1 0 46129 1 0 46130 1 0 47131 1 0 47132 1 0 48133 1 0 50134 1 0 50135 1 0 50136 1 0 51137 1 0 51138 1 0 52139 1 0 52140 1 0 53141 1 0 55142 1 0 55143 1 0 55144 1 0 56145 1 0 56146 1 0 56147 1 0 58148 1 0 58149 1 0 58150 1 0 M END 3D SDF for HMDB0062565 (2-decaprenyl-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone)Mrv1652303231705252D 71 71 0 0 0 0 999 V2000 -12.1460 21.8625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 22.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 21.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 20.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 19.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 16.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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 2.1434 1.2375 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 2.1434 -0.4125 0.0000 O 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 0.7145 -1.2375 0.0000 O 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 -0.7145 -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 0.0000 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 -11.4315 23.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 23.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 23.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 24.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 24.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 25.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 25.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 25.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 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 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 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 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 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 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 59 62 2 0 0 0 0 52 62 1 0 0 0 0 62 63 1 0 0 0 0 2 64 2 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 M END > <DATABASE_ID> HMDB0062565 > <DATABASE_NAME> hmdb > <SMILES> [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=C(C)C(=O)C(=O)C(OC)=C1O)=C(\C)CCC=C(C)C > <INCHI_IDENTIFIER> InChI=1S/C58H88O4/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)55(59)57(61)58(62-13)56(54)60/h23,25,27,29,31,33,35,37,39,41,60H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+ > <INCHI_KEY> BHUSYAAQPPOGBM-AVRCVIBKSA-N > <FORMULA> C58H88O4 > <MOLECULAR_WEIGHT> 849.338 > <EXACT_MASS> 848.668261314 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 150 > <JCHEM_AVERAGE_POLARIZABILITY> 111.06025103385517 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 4-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-3,5-diene-1,2-dione > <ALOGPS_LOGP> 9.97 > <JCHEM_LOGP> 17.04330090166667 > <ALOGPS_LOGS> -6.60 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.706931038280415 > <JCHEM_PKA_STRONGEST_BASIC> -5.019293074852401 > <JCHEM_POLAR_SURFACE_AREA> 63.60000000000001 > <JCHEM_REFRACTIVITY> 281.85400000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 30 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.12e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> 4-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-3,5-diene-1,2-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0062565 (2-decaprenyl-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone)HMDB0062565 RDKit 3D 2-decaprenyl-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone 150150 0 0 0 0 0 0 0 0999 V2000 18.8406 0.5494 -3.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2393 -0.7275 -2.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7740 -1.0152 -1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7294 -0.3507 -0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1722 0.6132 -1.8597 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1950 -0.5919 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0577 0.2540 0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8321 -0.0295 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6866 -0.2257 0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5767 -0.1688 2.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4853 -0.5503 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4251 0.5485 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2271 0.1466 -0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8894 0.7503 -2.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7695 1.8720 -2.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6383 0.4049 -2.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8071 -0.6096 -2.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2175 -0.3259 -0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8521 0.8351 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9884 2.1024 -1.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2965 0.9170 1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9192 1.4745 1.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8573 0.6955 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1713 1.0992 -0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4025 2.4292 -1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0446 0.2567 -1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 -0.9660 -0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3279 -1.7525 -0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5009 -1.8426 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7058 -1.1474 1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6220 -2.6697 -0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8087 -1.8295 -1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4231 -1.0617 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3731 0.2497 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6800 0.8760 -1.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9534 1.1586 0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7249 0.6319 1.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9222 -0.1118 1.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3734 -1.2528 2.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5924 -1.9123 3.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6283 -1.9202 1.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3845 -1.1161 0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9516 0.1343 1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2525 0.4268 0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0528 -0.4918 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7746 1.7067 1.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9046 1.6555 2.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1610 1.1131 1.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2941 1.8439 1.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1072 3.2530 2.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6131 1.4385 1.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8216 0.0730 0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1312 -0.2202 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8235 -0.6207 -1.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2846 -0.7541 -1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1245 -0.9146 -2.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7472 -1.5016 1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2209 -1.7635 2.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9071 -2.2961 0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4349 -3.1796 1.3976 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4237 -2.0348 -0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4208 -2.6923 -1.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1787 0.7076 -4.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7265 0.5966 -2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1855 1.3891 -2.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7385 0.2882 -2.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8627 0.1633 1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3297 1.3132 0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9272 -0.0659 -1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0177 0.7913 2.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4843 -0.0749 2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9431 -1.0556 2.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0914 -1.5123 0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7217 -0.7139 -1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0901 0.5918 0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7998 1.5194 -0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6207 -0.6772 -0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8196 1.5554 -2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4610 2.1371 -3.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5925 2.8089 -1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2185 1.3179 -3.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0196 -0.1017 -3.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0391 -1.0609 -2.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4924 -1.5095 -1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0416 -1.1931 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5103 2.0185 -2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3419 2.9106 -0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0125 2.4655 -1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3327 -0.0756 1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0414 1.5382 1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8596 2.5246 0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6982 1.5810 2.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6391 -0.3047 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4056 3.1824 -0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 2.4657 -1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4849 2.6986 -1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1475 0.8973 -1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3175 -0.0461 -2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7274 -1.6092 -0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6537 -0.6465 0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1709 -2.2539 -1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6727 -0.0603 1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8729 -1.4815 1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6554 -1.4626 1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8811 -3.4444 -0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2113 -3.1856 -1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6053 -2.5653 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6012 -1.2341 -2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8876 -1.6040 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6710 0.4514 -1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6566 1.9811 -1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2943 0.6540 -2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1101 1.8495 1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5957 1.8956 0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1065 0.1014 2.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1141 1.5375 2.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4826 0.3325 0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5244 -1.9587 2.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8525 -1.4156 4.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9456 -2.9678 3.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4164 -2.9098 1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2273 -2.1191 2.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6860 -0.9196 -0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1512 -1.8030 0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4253 0.8289 1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5343 -1.2908 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4961 -0.8926 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8606 0.1240 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9475 2.3427 1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0896 2.2840 0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0705 2.6647 2.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6320 1.0127 3.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2242 0.1098 1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0651 3.8096 2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3334 3.7804 1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9115 3.1998 3.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8995 2.1470 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.4075 1.6467 2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5983 -0.7187 1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.9290 -0.0919 0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0692 -0.1329 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.6890 -1.1872 -2.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.5495 -1.4869 -0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.7730 0.2175 -1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8494 -1.9928 -2.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7547 -0.7189 -3.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1949 -0.3039 -3.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7024 -2.6560 2.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3251 -0.9224 3.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1293 -2.0289 2.3193 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 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 34 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 39 40 1 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 44 45 1 0 44 46 1 0 46 47 1 0 47 48 1 0 48 49 2 0 49 50 1 0 49 51 1 0 51 52 1 0 52 53 1 0 53 54 2 3 54 55 1 0 54 56 1 0 6 57 2 0 57 58 1 0 57 59 1 0 59 60 2 0 59 61 1 0 61 62 2 0 61 3 1 0 1 63 1 0 1 64 1 0 1 65 1 0 5 66 1 0 7 67 1 0 7 68 1 0 8 69 1 0 10 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 15 78 1 0 15 79 1 0 15 80 1 0 16 81 1 0 16 82 1 0 17 83 1 0 17 84 1 0 18 85 1 0 20 86 1 0 20 87 1 0 20 88 1 0 21 89 1 0 21 90 1 0 22 91 1 0 22 92 1 0 23 93 1 0 25 94 1 0 25 95 1 0 25 96 1 0 26 97 1 0 26 98 1 0 27 99 1 0 27100 1 0 28101 1 0 30102 1 0 30103 1 0 30104 1 0 31105 1 0 31106 1 0 32107 1 0 32108 1 0 33109 1 0 35110 1 0 35111 1 0 35112 1 0 36113 1 0 36114 1 0 37115 1 0 37116 1 0 38117 1 0 40118 1 0 40119 1 0 40120 1 0 41121 1 0 41122 1 0 42123 1 0 42124 1 0 43125 1 0 45126 1 0 45127 1 0 45128 1 0 46129 1 0 46130 1 0 47131 1 0 47132 1 0 48133 1 0 50134 1 0 50135 1 0 50136 1 0 51137 1 0 51138 1 0 52139 1 0 52140 1 0 53141 1 0 55142 1 0 55143 1 0 55144 1 0 56145 1 0 56146 1 0 56147 1 0 58148 1 0 58149 1 0 58150 1 0 M END PDB for HMDB0062565 (2-decaprenyl-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone)HEADER PROTEIN 23-MAR-17 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 23-MAR-17 0 HETATM 1 H UNK 0 -22.673 40.810 0.000 0.00 0.00 H+0 HETATM 2 C UNK 0 -21.339 41.580 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -20.005 40.810 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -20.005 39.270 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -18.672 38.500 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -17.338 39.270 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -18.672 36.960 0.000 0.00 0.00 C+0 HETATM 8 H UNK 0 -20.005 36.190 0.000 0.00 0.00 H+0 HETATM 9 C UNK 0 -17.338 36.190 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -17.338 34.650 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -16.004 33.880 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -14.670 34.650 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -16.004 32.340 0.000 0.00 0.00 C+0 HETATM 14 H UNK 0 -17.338 31.570 0.000 0.00 0.00 H+0 HETATM 15 C UNK 0 -14.670 31.570 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -14.670 30.030 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -13.337 29.260 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -12.003 30.030 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -13.337 27.720 0.000 0.00 0.00 C+0 HETATM 20 H UNK 0 -14.670 26.950 0.000 0.00 0.00 H+0 HETATM 21 C UNK 0 -12.003 26.950 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -12.003 25.410 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -10.669 24.640 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -9.336 25.410 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -10.669 23.100 0.000 0.00 0.00 C+0 HETATM 26 H UNK 0 -12.003 22.330 0.000 0.00 0.00 H+0 HETATM 27 C UNK 0 -9.336 22.330 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -9.336 20.790 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -8.002 20.020 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.668 20.790 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -8.002 18.480 0.000 0.00 0.00 C+0 HETATM 32 H UNK 0 -9.336 17.710 0.000 0.00 0.00 H+0 HETATM 33 C UNK 0 -6.668 17.710 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -6.668 16.170 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.335 15.400 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.001 16.170 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.335 13.860 0.000 0.00 0.00 C+0 HETATM 38 H UNK 0 -6.668 13.090 0.000 0.00 0.00 H+0 HETATM 39 C UNK 0 -4.001 13.090 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.001 11.550 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.667 10.780 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.334 11.550 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.667 9.240 0.000 0.00 0.00 C+0 HETATM 44 H UNK 0 -4.001 8.470 0.000 0.00 0.00 H+0 HETATM 45 C UNK 0 -1.334 8.470 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.334 6.930 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 0.000 6.160 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 1.334 6.930 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 0.000 4.620 0.000 0.00 0.00 C+0 HETATM 50 H UNK 0 -1.334 3.850 0.000 0.00 0.00 H+0 HETATM 51 C UNK 0 1.334 3.850 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 1.334 2.310 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 2.667 1.540 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 4.001 2.310 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 2.667 -0.000 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 4.001 -0.770 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 1.334 -2.310 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -1.334 -0.770 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 -2.667 0.000 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 0.000 1.540 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -1.334 2.310 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 -21.339 43.120 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -20.005 43.890 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -22.673 43.890 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -22.673 45.430 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -24.006 46.200 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -24.006 47.740 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -25.340 48.510 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -22.673 48.510 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 64 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 9 CONECT 8 7 CONECT 9 7 10 CONECT 10 9 11 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 15 CONECT 14 13 CONECT 15 13 16 CONECT 16 15 17 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 21 CONECT 20 19 CONECT 21 19 22 CONECT 22 21 23 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 27 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 29 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 33 CONECT 32 31 CONECT 33 31 34 CONECT 34 33 35 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 39 CONECT 38 37 CONECT 39 37 40 CONECT 40 39 41 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 45 CONECT 44 43 CONECT 45 43 46 CONECT 46 45 47 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 51 CONECT 50 49 CONECT 51 49 52 CONECT 52 51 53 62 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 57 CONECT 56 55 CONECT 57 55 58 59 CONECT 58 57 CONECT 59 57 60 62 CONECT 60 59 61 CONECT 61 60 CONECT 62 59 52 63 CONECT 63 62 CONECT 64 2 65 66 CONECT 65 64 CONECT 66 64 67 CONECT 67 66 68 CONECT 68 67 69 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 MASTER 0 0 0 0 0 0 0 0 71 0 142 0 END 3D PDB for HMDB0062565 (2-decaprenyl-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone)COMPND HMDB0062565 HETATM 1 C1 UNL 1 18.841 0.549 -3.000 1.00 0.00 C HETATM 2 O1 UNL 1 18.239 -0.727 -2.793 1.00 0.00 O HETATM 3 C2 UNL 1 17.774 -1.015 -1.497 1.00 0.00 C HETATM 4 C3 UNL 1 16.729 -0.351 -0.997 1.00 0.00 C HETATM 5 O2 UNL 1 16.172 0.613 -1.860 1.00 0.00 O HETATM 6 C4 UNL 1 16.195 -0.592 0.332 1.00 0.00 C HETATM 7 C5 UNL 1 15.058 0.254 0.755 1.00 0.00 C HETATM 8 C6 UNL 1 13.832 -0.030 -0.053 1.00 0.00 C HETATM 9 C7 UNL 1 12.687 -0.226 0.561 1.00 0.00 C HETATM 10 C8 UNL 1 12.577 -0.169 2.024 1.00 0.00 C HETATM 11 C9 UNL 1 11.485 -0.550 -0.243 1.00 0.00 C HETATM 12 C10 UNL 1 10.425 0.548 -0.092 1.00 0.00 C HETATM 13 C11 UNL 1 9.227 0.147 -0.885 1.00 0.00 C HETATM 14 C12 UNL 1 8.889 0.750 -2.010 1.00 0.00 C HETATM 15 C13 UNL 1 9.769 1.872 -2.483 1.00 0.00 C HETATM 16 C14 UNL 1 7.638 0.405 -2.794 1.00 0.00 C HETATM 17 C15 UNL 1 6.807 -0.610 -2.121 1.00 0.00 C HETATM 18 C16 UNL 1 6.217 -0.326 -0.811 1.00 0.00 C HETATM 19 C17 UNL 1 5.852 0.835 -0.324 1.00 0.00 C HETATM 20 C18 UNL 1 5.988 2.102 -1.097 1.00 0.00 C HETATM 21 C19 UNL 1 5.296 0.917 1.064 1.00 0.00 C HETATM 22 C20 UNL 1 3.919 1.474 1.143 1.00 0.00 C HETATM 23 C21 UNL 1 2.857 0.696 0.485 1.00 0.00 C HETATM 24 C22 UNL 1 2.171 1.099 -0.543 1.00 0.00 C HETATM 25 C23 UNL 1 2.402 2.429 -1.182 1.00 0.00 C HETATM 26 C24 UNL 1 1.045 0.257 -1.083 1.00 0.00 C HETATM 27 C25 UNL 1 0.809 -0.966 -0.239 1.00 0.00 C HETATM 28 C26 UNL 1 -0.328 -1.753 -0.820 1.00 0.00 C HETATM 29 C27 UNL 1 -1.501 -1.843 -0.216 1.00 0.00 C HETATM 30 C28 UNL 1 -1.706 -1.147 1.068 1.00 0.00 C HETATM 31 C29 UNL 1 -2.622 -2.670 -0.794 1.00 0.00 C HETATM 32 C30 UNL 1 -3.809 -1.829 -1.176 1.00 0.00 C HETATM 33 C31 UNL 1 -4.423 -1.062 -0.074 1.00 0.00 C HETATM 34 C32 UNL 1 -4.373 0.250 -0.134 1.00 0.00 C HETATM 35 C33 UNL 1 -3.680 0.876 -1.339 1.00 0.00 C HETATM 36 C34 UNL 1 -4.953 1.159 0.842 1.00 0.00 C HETATM 37 C35 UNL 1 -5.725 0.632 1.990 1.00 0.00 C HETATM 38 C36 UNL 1 -6.922 -0.112 1.570 1.00 0.00 C HETATM 39 C37 UNL 1 -7.373 -1.253 2.029 1.00 0.00 C HETATM 40 C38 UNL 1 -6.592 -1.912 3.125 1.00 0.00 C HETATM 41 C39 UNL 1 -8.628 -1.920 1.550 1.00 0.00 C HETATM 42 C40 UNL 1 -9.385 -1.116 0.541 1.00 0.00 C HETATM 43 C41 UNL 1 -9.952 0.134 1.069 1.00 0.00 C HETATM 44 C42 UNL 1 -11.253 0.427 0.775 1.00 0.00 C HETATM 45 C43 UNL 1 -12.053 -0.492 -0.053 1.00 0.00 C HETATM 46 C44 UNL 1 -11.775 1.707 1.303 1.00 0.00 C HETATM 47 C45 UNL 1 -12.905 1.656 2.250 1.00 0.00 C HETATM 48 C46 UNL 1 -14.161 1.113 1.738 1.00 0.00 C HETATM 49 C47 UNL 1 -15.294 1.844 1.696 1.00 0.00 C HETATM 50 C48 UNL 1 -15.107 3.253 2.227 1.00 0.00 C HETATM 51 C49 UNL 1 -16.613 1.438 1.248 1.00 0.00 C HETATM 52 C50 UNL 1 -16.822 0.073 0.714 1.00 0.00 C HETATM 53 C51 UNL 1 -16.131 -0.220 -0.553 1.00 0.00 C HETATM 54 C52 UNL 1 -16.823 -0.621 -1.653 1.00 0.00 C HETATM 55 C53 UNL 1 -18.285 -0.754 -1.543 1.00 0.00 C HETATM 56 C54 UNL 1 -16.125 -0.915 -2.933 1.00 0.00 C HETATM 57 C55 UNL 1 16.747 -1.502 1.096 1.00 0.00 C HETATM 58 C56 UNL 1 16.221 -1.764 2.445 1.00 0.00 C HETATM 59 C57 UNL 1 17.907 -2.296 0.641 1.00 0.00 C HETATM 60 O3 UNL 1 18.435 -3.180 1.398 1.00 0.00 O HETATM 61 C58 UNL 1 18.424 -2.035 -0.692 1.00 0.00 C HETATM 62 O4 UNL 1 19.421 -2.692 -1.125 1.00 0.00 O HETATM 63 H1 UNL 1 19.179 0.708 -4.028 1.00 0.00 H HETATM 64 H2 UNL 1 19.727 0.597 -2.308 1.00 0.00 H HETATM 65 H3 UNL 1 18.185 1.389 -2.704 1.00 0.00 H HETATM 66 H4 UNL 1 15.739 0.288 -2.728 1.00 0.00 H HETATM 67 H5 UNL 1 14.863 0.163 1.846 1.00 0.00 H HETATM 68 H6 UNL 1 15.330 1.313 0.564 1.00 0.00 H HETATM 69 H7 UNL 1 13.927 -0.066 -1.133 1.00 0.00 H HETATM 70 H8 UNL 1 13.018 0.791 2.397 1.00 0.00 H HETATM 71 H9 UNL 1 11.484 -0.075 2.295 1.00 0.00 H HETATM 72 H10 UNL 1 12.943 -1.056 2.545 1.00 0.00 H HETATM 73 H11 UNL 1 11.091 -1.512 0.149 1.00 0.00 H HETATM 74 H12 UNL 1 11.722 -0.714 -1.312 1.00 0.00 H HETATM 75 H13 UNL 1 10.090 0.592 0.976 1.00 0.00 H HETATM 76 H14 UNL 1 10.800 1.519 -0.449 1.00 0.00 H HETATM 77 H15 UNL 1 8.621 -0.677 -0.511 1.00 0.00 H HETATM 78 H16 UNL 1 10.820 1.555 -2.470 1.00 0.00 H HETATM 79 H17 UNL 1 9.461 2.137 -3.539 1.00 0.00 H HETATM 80 H18 UNL 1 9.593 2.809 -1.902 1.00 0.00 H HETATM 81 H19 UNL 1 7.219 1.318 -3.165 1.00 0.00 H HETATM 82 H20 UNL 1 8.020 -0.102 -3.778 1.00 0.00 H HETATM 83 H21 UNL 1 6.039 -1.061 -2.827 1.00 0.00 H HETATM 84 H22 UNL 1 7.492 -1.509 -1.956 1.00 0.00 H HETATM 85 H23 UNL 1 6.042 -1.193 -0.102 1.00 0.00 H HETATM 86 H24 UNL 1 5.510 2.018 -2.067 1.00 0.00 H HETATM 87 H25 UNL 1 5.342 2.911 -0.580 1.00 0.00 H HETATM 88 H26 UNL 1 7.012 2.466 -1.072 1.00 0.00 H HETATM 89 H27 UNL 1 5.333 -0.076 1.543 1.00 0.00 H HETATM 90 H28 UNL 1 6.041 1.538 1.632 1.00 0.00 H HETATM 91 H29 UNL 1 3.860 2.525 0.783 1.00 0.00 H HETATM 92 H30 UNL 1 3.698 1.581 2.256 1.00 0.00 H HETATM 93 H31 UNL 1 2.639 -0.305 0.917 1.00 0.00 H HETATM 94 H32 UNL 1 2.406 3.182 -0.372 1.00 0.00 H HETATM 95 H33 UNL 1 3.225 2.466 -1.886 1.00 0.00 H HETATM 96 H34 UNL 1 1.485 2.699 -1.788 1.00 0.00 H HETATM 97 H35 UNL 1 0.148 0.897 -1.180 1.00 0.00 H HETATM 98 H36 UNL 1 1.318 -0.046 -2.134 1.00 0.00 H HETATM 99 H37 UNL 1 1.727 -1.609 -0.295 1.00 0.00 H HETATM 100 H38 UNL 1 0.654 -0.647 0.788 1.00 0.00 H HETATM 101 H39 UNL 1 -0.171 -2.254 -1.760 1.00 0.00 H HETATM 102 H40 UNL 1 -1.673 -0.060 1.029 1.00 0.00 H HETATM 103 H41 UNL 1 -0.873 -1.481 1.747 1.00 0.00 H HETATM 104 H42 UNL 1 -2.655 -1.463 1.559 1.00 0.00 H HETATM 105 H43 UNL 1 -2.881 -3.444 -0.037 1.00 0.00 H HETATM 106 H44 UNL 1 -2.211 -3.186 -1.677 1.00 0.00 H HETATM 107 H45 UNL 1 -4.605 -2.565 -1.522 1.00 0.00 H HETATM 108 H46 UNL 1 -3.601 -1.234 -2.085 1.00 0.00 H HETATM 109 H47 UNL 1 -4.888 -1.604 0.744 1.00 0.00 H HETATM 110 H48 UNL 1 -2.671 0.451 -1.482 1.00 0.00 H HETATM 111 H49 UNL 1 -3.657 1.981 -1.250 1.00 0.00 H HETATM 112 H50 UNL 1 -4.294 0.654 -2.220 1.00 0.00 H HETATM 113 H51 UNL 1 -4.110 1.850 1.200 1.00 0.00 H HETATM 114 H52 UNL 1 -5.596 1.896 0.252 1.00 0.00 H HETATM 115 H53 UNL 1 -5.106 0.101 2.746 1.00 0.00 H HETATM 116 H54 UNL 1 -6.114 1.537 2.552 1.00 0.00 H HETATM 117 H55 UNL 1 -7.483 0.332 0.744 1.00 0.00 H HETATM 118 H56 UNL 1 -5.524 -1.959 2.959 1.00 0.00 H HETATM 119 H57 UNL 1 -6.853 -1.416 4.105 1.00 0.00 H HETATM 120 H58 UNL 1 -6.946 -2.968 3.246 1.00 0.00 H HETATM 121 H59 UNL 1 -8.416 -2.910 1.085 1.00 0.00 H HETATM 122 H60 UNL 1 -9.227 -2.119 2.467 1.00 0.00 H HETATM 123 H61 UNL 1 -8.686 -0.920 -0.318 1.00 0.00 H HETATM 124 H62 UNL 1 -10.151 -1.803 0.116 1.00 0.00 H HETATM 125 H63 UNL 1 -9.425 0.829 1.684 1.00 0.00 H HETATM 126 H64 UNL 1 -12.534 -1.291 0.522 1.00 0.00 H HETATM 127 H65 UNL 1 -11.496 -0.893 -0.941 1.00 0.00 H HETATM 128 H66 UNL 1 -12.861 0.124 -0.529 1.00 0.00 H HETATM 129 H67 UNL 1 -10.948 2.343 1.712 1.00 0.00 H HETATM 130 H68 UNL 1 -12.090 2.284 0.366 1.00 0.00 H HETATM 131 H69 UNL 1 -13.070 2.665 2.746 1.00 0.00 H HETATM 132 H70 UNL 1 -12.632 1.013 3.160 1.00 0.00 H HETATM 133 H71 UNL 1 -14.224 0.110 1.405 1.00 0.00 H HETATM 134 H72 UNL 1 -16.065 3.810 2.079 1.00 0.00 H HETATM 135 H73 UNL 1 -14.333 3.780 1.658 1.00 0.00 H HETATM 136 H74 UNL 1 -14.912 3.200 3.299 1.00 0.00 H HETATM 137 H75 UNL 1 -16.900 2.147 0.390 1.00 0.00 H HETATM 138 H76 UNL 1 -17.408 1.647 2.044 1.00 0.00 H HETATM 139 H77 UNL 1 -16.598 -0.719 1.492 1.00 0.00 H HETATM 140 H78 UNL 1 -17.929 -0.092 0.530 1.00 0.00 H HETATM 141 H79 UNL 1 -15.069 -0.133 -0.680 1.00 0.00 H HETATM 142 H80 UNL 1 -18.689 -1.187 -2.489 1.00 0.00 H HETATM 143 H81 UNL 1 -18.549 -1.487 -0.744 1.00 0.00 H HETATM 144 H82 UNL 1 -18.773 0.217 -1.418 1.00 0.00 H HETATM 145 H83 UNL 1 -15.849 -1.993 -2.929 1.00 0.00 H HETATM 146 H84 UNL 1 -16.755 -0.719 -3.812 1.00 0.00 H HETATM 147 H85 UNL 1 -15.195 -0.304 -3.000 1.00 0.00 H HETATM 148 H86 UNL 1 16.702 -2.656 2.916 1.00 0.00 H HETATM 149 H87 UNL 1 16.325 -0.922 3.150 1.00 0.00 H HETATM 150 H88 UNL 1 15.129 -2.029 2.319 1.00 0.00 H CONECT 1 2 63 64 65 CONECT 2 3 CONECT 3 4 4 61 CONECT 4 5 6 CONECT 5 66 CONECT 6 7 57 57 CONECT 7 8 67 68 CONECT 8 9 9 69 CONECT 9 10 11 CONECT 10 70 71 72 CONECT 11 12 73 74 CONECT 12 13 75 76 CONECT 13 14 14 77 CONECT 14 15 16 CONECT 15 78 79 80 CONECT 16 17 81 82 CONECT 17 18 83 84 CONECT 18 19 19 85 CONECT 19 20 21 CONECT 20 86 87 88 CONECT 21 22 89 90 CONECT 22 23 91 92 CONECT 23 24 24 93 CONECT 24 25 26 CONECT 25 94 95 96 CONECT 26 27 97 98 CONECT 27 28 99 100 CONECT 28 29 29 101 CONECT 29 30 31 CONECT 30 102 103 104 CONECT 31 32 105 106 CONECT 32 33 107 108 CONECT 33 34 34 109 CONECT 34 35 36 CONECT 35 110 111 112 CONECT 36 37 113 114 CONECT 37 38 115 116 CONECT 38 39 39 117 CONECT 39 40 41 CONECT 40 118 119 120 CONECT 41 42 121 122 CONECT 42 43 123 124 CONECT 43 44 44 125 CONECT 44 45 46 CONECT 45 126 127 128 CONECT 46 47 129 130 CONECT 47 48 131 132 CONECT 48 49 49 133 CONECT 49 50 51 CONECT 50 134 135 136 CONECT 51 52 137 138 CONECT 52 53 139 140 CONECT 53 54 54 141 CONECT 54 55 56 CONECT 55 142 143 144 CONECT 56 145 146 147 CONECT 57 58 59 CONECT 58 148 149 150 CONECT 59 60 60 61 CONECT 61 62 62 END SMILES for HMDB0062565 (2-decaprenyl-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone)[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=C(C)C(=O)C(=O)C(OC)=C1O)=C(\C)CCC=C(C)C INCHI for HMDB0062565 (2-decaprenyl-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone)InChI=1S/C58H88O4/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)55(59)57(61)58(62-13)56(54)60/h23,25,27,29,31,33,35,37,39,41,60H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+ 3D Structure for HMDB0062565 (2-decaprenyl-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C58H88O4 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 849.338 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 848.668261314 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 4-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-3,5-diene-1,2-dione | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 4-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-3,5-diene-1,2-dione | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=C(C)C(=O)C(=O)C(OC)=C1O)=C(\C)CCC=C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C58H88O4/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)55(59)57(61)58(62-13)56(54)60/h23,25,27,29,31,33,35,37,39,41,60H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+ | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | BHUSYAAQPPOGBM-AVRCVIBKSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as polyterpenoids. These are terpenoids consisting of more than eight isoprene units. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Prenol lipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Polyterpenoids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Polyterpenoids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aliphatic homomonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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