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Showing metabocard for 9Z,12Z,15Z,18Z,21Z-tetracosapentaenoyl-CoA (HMDB0062250)
Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2017-03-16 03:38:08 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 03:17:51 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0062250 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 9Z,12Z,15Z,18Z,21Z-tetracosapentaenoyl-CoA | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18,21-pentaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid belongs to the class of organic compounds known as very long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a very long aliphatic chain of 22 carbon atoms or more (2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18,21-pentaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid is a very strong basic compound (based on its pKa). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0062250 (9Z,12Z,15Z,18Z,21Z-tetracosapentaenoyl-CoA)Mrv1652303161704382D 88 90 0 0 1 0 999 V2000 6.1564 8.7604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4264 9.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8863 10.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0762 10.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2365 9.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0467 9.8518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7766 9.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5868 9.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1269 8.6045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8568 10.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6669 10.1636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3167 10.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5066 10.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6965 10.3195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9665 11.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1869 11.3691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2365 11.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6965 12.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8863 12.3463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9665 13.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4264 13.9054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7766 13.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0467 14.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5066 14.8409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8568 14.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1269 15.1527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3969 13.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1269 12.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6669 12.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3969 11.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9370 10.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7471 11.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0172 11.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8273 12.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3674 11.4109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0973 12.8141 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.9075 12.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1775 13.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9877 13.9054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2577 14.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7176 15.3086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0678 14.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3379 15.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1480 15.7763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4181 16.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8780 17.1795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2282 16.7118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9581 15.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7683 16.0882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4982 17.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7187 17.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2778 17.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7683 18.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5784 18.4268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8485 19.2064 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.0689 19.4764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6280 18.9363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1185 19.9859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9286 20.1418 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.7727 20.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0846 19.3317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7388 20.2977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0088 21.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8190 21.2332 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.3122 21.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4213 20.6694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1436 21.0681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.7946 21.5748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8906 20.7180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6129 21.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2153 20.5529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8652 19.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1861 19.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0048 18.9437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6884 18.3878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8698 18.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5488 19.2499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.0465 19.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9877 21.8782 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.7069 22.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5514 22.4805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1690 21.9803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.5676 21.2580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7704 22.7026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1966 23.4089 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.6228 24.1153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4902 23.8352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9030 22.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 4 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 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 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 39 38 1 4 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 44 43 1 4 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 6 0 0 0 47 49 1 1 0 0 0 47 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 2 0 0 0 0 55 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 64 63 1 6 0 0 0 64 65 1 1 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 1 0 0 0 67 69 1 6 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 73 74 1 0 0 0 0 73 75 1 0 0 0 0 75 76 2 0 0 0 0 76 77 1 0 0 0 0 77 78 2 0 0 0 0 69 78 1 0 0 0 0 72 78 1 0 0 0 0 67 79 1 0 0 0 0 79 80 1 6 0 0 0 79 81 1 1 0 0 0 79 82 1 0 0 0 0 64 82 1 0 0 0 0 82 83 1 6 0 0 0 82 84 1 6 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 85 87 1 0 0 0 0 85 88 2 0 0 0 0 M END 3D MOL for HMDB0062250 (9Z,12Z,15Z,18Z,21Z-tetracosapentaenoyl-CoA)HMDB0062250 RDKit 3D 9Z,12Z,15Z,18Z,21Z-tetracosapentaenoyl-CoA 145147 0 0 0 0 0 0 0 0999 V2000 21.5583 0.1186 3.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8122 0.8019 2.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0673 1.9402 3.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7863 2.0979 3.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7975 1.1787 2.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0976 1.9475 1.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1008 1.6401 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7718 0.5198 -0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1122 -0.5594 -1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8589 -0.8003 -1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7388 0.0239 -0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0693 0.5705 -1.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8627 0.2591 -2.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9696 -0.6498 -1.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5782 -1.7840 -2.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3535 -1.9819 -2.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2297 -1.1518 -2.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2143 -1.9999 -1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0535 -1.2109 -1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3554 -0.5364 -2.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1210 0.1829 -1.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3739 0.9248 -2.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9186 0.1589 -4.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0645 -1.0063 -3.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6123 -2.0645 -3.3765 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3524 -1.2090 -4.1791 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4451 0.3306 -4.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2774 0.8538 -2.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3989 -0.2112 -2.0764 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6299 -0.4239 -2.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2024 -1.4879 -1.4651 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5691 0.3663 -3.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8654 0.4361 -2.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6350 1.0230 -0.9041 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2467 0.8268 0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7677 1.5694 1.2910 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3692 -0.1039 0.3362 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0004 -0.4648 -0.8239 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3698 0.3823 1.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9553 1.7249 1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7940 0.4235 2.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5485 -0.6026 1.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4568 -0.1406 2.2962 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8188 -1.1636 2.3606 P 0 0 0 0 0 5 0 0 0 0 0 0 -9.2876 -2.5168 2.8562 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9170 -0.6360 3.5274 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5036 -1.4113 0.8561 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1601 0.0150 0.2179 P 0 0 0 0 0 5 0 0 0 0 0 0 -11.2960 -0.2460 -1.2885 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1220 1.3198 0.3966 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6588 0.2788 0.9115 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9425 1.6395 1.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3339 1.7876 1.7039 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.2286 1.1919 0.8755 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.0316 0.3522 1.5871 C 0 0 1 0 0 0 0 0 0 0 0 0 -16.4746 -0.7817 0.7886 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.3765 -1.6770 1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5617 -2.5986 0.2152 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.7463 -2.2677 -0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5337 -2.8594 -2.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2166 -4.0332 -2.4473 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.6374 -2.2745 -2.8548 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.9762 -1.1430 -2.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1912 -0.5754 -1.2686 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.0661 -1.1190 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1957 -0.1159 2.7581 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.9346 -0.5768 3.8168 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.3790 1.1043 3.0153 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.7997 1.8653 4.0804 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.6420 1.9973 5.2959 P 0 0 0 0 0 5 0 0 0 0 0 0 -14.1066 2.8700 6.4262 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4171 0.4319 5.9214 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1611 2.5573 4.7564 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0894 0.4220 4.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3668 -0.9750 3.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 22.6514 0.3360 3.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1421 0.1051 2.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5718 1.1253 1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6902 2.7246 3.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3592 3.0071 3.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2079 0.2508 2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0557 0.9730 3.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5205 2.8559 1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5733 2.3421 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4875 0.9902 -1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5668 0.0858 0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8216 -1.3223 -1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6005 -1.7186 -1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0122 0.8590 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0112 -0.6134 -0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6340 1.2671 -2.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4322 0.7256 -3.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4861 -1.1274 -0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1146 -0.1326 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3506 -2.4437 -2.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0653 -2.8125 -3.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6938 -0.8456 -3.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4212 -0.2665 -1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6899 -2.6050 -0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8233 -2.7541 -2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3996 -0.3720 -0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2782 -1.8182 -0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1794 -1.2306 -3.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0557 0.2545 -2.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4587 -0.5675 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3573 0.9343 -0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5291 1.4487 -2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0372 1.7568 -3.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3360 0.8925 -4.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7867 -0.0982 -4.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5704 0.1237 -4.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9305 1.1065 -4.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 1.0430 -2.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3174 1.7846 -2.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 -2.4365 -1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8862 -0.2296 -3.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2082 1.3589 -3.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6457 0.9770 -2.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1833 -0.6420 -2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8756 1.3636 1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9605 -1.0574 0.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4045 0.3171 -1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3420 1.8032 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8098 1.8854 1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2153 2.5162 1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8221 -0.1091 2.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4694 -0.1271 3.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7526 1.4526 3.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9830 -0.6292 0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1796 -1.6288 1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7690 0.2832 3.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2074 1.7027 1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1717 2.1807 1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0028 2.0701 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5980 2.8704 1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9279 0.9416 1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.8860 -1.6651 2.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.2142 -4.1645 -2.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7579 -4.7971 -2.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2658 -0.7399 -3.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5323 -0.9370 2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7425 -1.5258 3.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3249 0.7803 3.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6862 0.3742 6.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2170 2.9524 3.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 3 30 31 1 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 2 3 35 36 1 0 35 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 39 41 1 0 39 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 44 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 48 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 2 0 58 59 1 0 59 60 2 0 60 61 1 0 60 62 1 0 62 63 2 0 63 64 1 0 64 65 2 0 55 66 1 0 66 67 1 0 66 68 1 0 68 69 1 0 69 70 1 0 70 71 2 0 70 72 1 0 70 73 1 0 68 53 1 0 65 56 1 0 65 59 1 0 1 74 1 0 1 75 1 0 1 76 1 0 2 77 1 0 2 78 1 0 3 79 1 0 4 80 1 0 5 81 1 0 5 82 1 0 6 83 1 0 7 84 1 0 8 85 1 0 8 86 1 0 9 87 1 0 10 88 1 0 11 89 1 0 11 90 1 0 12 91 1 0 13 92 1 0 14 93 1 0 14 94 1 0 15 95 1 0 16 96 1 0 17 97 1 0 17 98 1 0 18 99 1 0 18100 1 0 19101 1 0 19102 1 0 20103 1 0 20104 1 0 21105 1 0 21106 1 0 22107 1 0 22108 1 0 23109 1 0 23110 1 0 27111 1 0 27112 1 0 28113 1 0 28114 1 0 31115 1 0 32116 1 0 32117 1 0 33118 1 0 33119 1 0 36120 1 0 37121 1 1 38122 1 0 40123 1 0 40124 1 0 40125 1 0 41126 1 0 41127 1 0 41128 1 0 42129 1 0 42130 1 0 46131 1 0 50132 1 0 52133 1 0 52134 1 0 53135 1 1 55136 1 1 57137 1 0 61138 1 0 61139 1 0 63140 1 0 66141 1 6 67142 1 0 68143 1 1 72144 1 0 73145 1 0 M END 3D SDF for HMDB0062250 (9Z,12Z,15Z,18Z,21Z-tetracosapentaenoyl-CoA)Mrv1652303161704382D 88 90 0 0 1 0 999 V2000 6.1564 8.7604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4264 9.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8863 10.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0762 10.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2365 9.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0467 9.8518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7766 9.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5868 9.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1269 8.6045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8568 10.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6669 10.1636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3167 10.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5066 10.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6965 10.3195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9665 11.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1869 11.3691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2365 11.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6965 12.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8863 12.3463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9665 13.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4264 13.9054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7766 13.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0467 14.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5066 14.8409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8568 14.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1269 15.1527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3969 13.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1269 12.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6669 12.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3969 11.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9370 10.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7471 11.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0172 11.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8273 12.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3674 11.4109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0973 12.8141 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.9075 12.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1775 13.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9877 13.9054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2577 14.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7176 15.3086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0678 14.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3379 15.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1480 15.7763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4181 16.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8780 17.1795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2282 16.7118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9581 15.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7683 16.0882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4982 17.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7187 17.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2778 17.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7683 18.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5784 18.4268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8485 19.2064 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.0689 19.4764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6280 18.9363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1185 19.9859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9286 20.1418 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.7727 20.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0846 19.3317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7388 20.2977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0088 21.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8190 21.2332 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.3122 21.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4213 20.6694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1436 21.0681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.7946 21.5748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8906 20.7180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6129 21.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2153 20.5529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8652 19.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1861 19.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0048 18.9437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6884 18.3878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8698 18.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5488 19.2499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.0465 19.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9877 21.8782 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.7069 22.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5514 22.4805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1690 21.9803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.5676 21.2580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7704 22.7026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1966 23.4089 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.6228 24.1153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4902 23.8352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9030 22.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 4 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 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 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 39 38 1 4 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 44 43 1 4 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 6 0 0 0 47 49 1 1 0 0 0 47 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 2 0 0 0 0 55 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 64 63 1 6 0 0 0 64 65 1 1 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 1 0 0 0 67 69 1 6 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 73 74 1 0 0 0 0 73 75 1 0 0 0 0 75 76 2 0 0 0 0 76 77 1 0 0 0 0 77 78 2 0 0 0 0 69 78 1 0 0 0 0 72 78 1 0 0 0 0 67 79 1 0 0 0 0 79 80 1 6 0 0 0 79 81 1 1 0 0 0 79 82 1 0 0 0 0 64 82 1 0 0 0 0 82 83 1 6 0 0 0 82 84 1 6 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 85 87 1 0 0 0 0 85 88 2 0 0 0 0 M END > <DATABASE_ID> HMDB0062250 > <DATABASE_NAME> hmdb > <SMILES> [H]C(CC)=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O > <INCHI_IDENTIFIER> InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4,7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b6-5?,9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1 > <INCHI_KEY> BNAMTMVBOVNNSH-IXEGOOPNSA-N > <FORMULA> C45H72N7O17P3S > <MOLECULAR_WEIGHT> 1108.08 > <EXACT_MASS> 1107.391826054 > <JCHEM_ACCEPTOR_COUNT> 19 > <JCHEM_ATOM_COUNT> 145 > <JCHEM_AVERAGE_POLARIZABILITY> 110.76090084547596 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 9 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18,21-pentaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid > <ALOGPS_LOGP> 4.49 > <JCHEM_LOGP> 2.6075211229728987 > <ALOGPS_LOGS> -4.34 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -4 > <JCHEM_PKA> 1.8864429258961062 > <JCHEM_PKA_STRONGEST_ACIDIC> 0.8191568826489903 > <JCHEM_PKA_STRONGEST_BASIC> 6.431293194740967 > <JCHEM_POLAR_SURFACE_AREA> 370.60999999999996 > <JCHEM_REFRACTIVITY> 280.08230000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 37 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.01e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18,21-pentaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0062250 (9Z,12Z,15Z,18Z,21Z-tetracosapentaenoyl-CoA)HMDB0062250 RDKit 3D 9Z,12Z,15Z,18Z,21Z-tetracosapentaenoyl-CoA 145147 0 0 0 0 0 0 0 0999 V2000 21.5583 0.1186 3.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8122 0.8019 2.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0673 1.9402 3.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7863 2.0979 3.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7975 1.1787 2.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0976 1.9475 1.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1008 1.6401 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7718 0.5198 -0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1122 -0.5594 -1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8589 -0.8003 -1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7388 0.0239 -0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0693 0.5705 -1.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8627 0.2591 -2.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9696 -0.6498 -1.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5782 -1.7840 -2.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3535 -1.9819 -2.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2297 -1.1518 -2.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2143 -1.9999 -1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0535 -1.2109 -1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3554 -0.5364 -2.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1210 0.1829 -1.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3739 0.9248 -2.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9186 0.1589 -4.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0645 -1.0063 -3.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6123 -2.0645 -3.3765 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3524 -1.2090 -4.1791 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4451 0.3306 -4.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2774 0.8538 -2.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3989 -0.2112 -2.0764 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6299 -0.4239 -2.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2024 -1.4879 -1.4651 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5691 0.3663 -3.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8654 0.4361 -2.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6350 1.0230 -0.9041 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2467 0.8268 0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7677 1.5694 1.2910 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3692 -0.1039 0.3362 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0004 -0.4648 -0.8239 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3698 0.3823 1.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9553 1.7249 1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7940 0.4235 2.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5485 -0.6026 1.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4568 -0.1406 2.2962 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8188 -1.1636 2.3606 P 0 0 0 0 0 5 0 0 0 0 0 0 -9.2876 -2.5168 2.8562 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9170 -0.6360 3.5274 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5036 -1.4113 0.8561 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1601 0.0150 0.2179 P 0 0 0 0 0 5 0 0 0 0 0 0 -11.2960 -0.2460 -1.2885 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1220 1.3198 0.3966 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6588 0.2788 0.9115 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9425 1.6395 1.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3339 1.7876 1.7039 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.2286 1.1919 0.8755 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.0316 0.3522 1.5871 C 0 0 1 0 0 0 0 0 0 0 0 0 -16.4746 -0.7817 0.7886 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.3765 -1.6770 1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5617 -2.5986 0.2152 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.7463 -2.2677 -0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5337 -2.8594 -2.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2166 -4.0332 -2.4473 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.6374 -2.2745 -2.8548 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.9762 -1.1430 -2.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1912 -0.5754 -1.2686 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.0661 -1.1190 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1957 -0.1159 2.7581 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.9346 -0.5768 3.8168 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.3790 1.1043 3.0153 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.7997 1.8653 4.0804 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.6420 1.9973 5.2959 P 0 0 0 0 0 5 0 0 0 0 0 0 -14.1066 2.8700 6.4262 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4171 0.4319 5.9214 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1611 2.5573 4.7564 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0894 0.4220 4.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3668 -0.9750 3.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 22.6514 0.3360 3.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1421 0.1051 2.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5718 1.1253 1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6902 2.7246 3.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3592 3.0071 3.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2079 0.2508 2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0557 0.9730 3.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5205 2.8559 1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5733 2.3421 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4875 0.9902 -1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5668 0.0858 0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8216 -1.3223 -1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6005 -1.7186 -1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0122 0.8590 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0112 -0.6134 -0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6340 1.2671 -2.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4322 0.7256 -3.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4861 -1.1274 -0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1146 -0.1326 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3506 -2.4437 -2.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0653 -2.8125 -3.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6938 -0.8456 -3.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4212 -0.2665 -1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6899 -2.6050 -0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8233 -2.7541 -2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3996 -0.3720 -0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2782 -1.8182 -0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1794 -1.2306 -3.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0557 0.2545 -2.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4587 -0.5675 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3573 0.9343 -0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5291 1.4487 -2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0372 1.7568 -3.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3360 0.8925 -4.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7867 -0.0982 -4.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5704 0.1237 -4.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9305 1.1065 -4.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 1.0430 -2.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3174 1.7846 -2.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 -2.4365 -1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8862 -0.2296 -3.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2082 1.3589 -3.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6457 0.9770 -2.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1833 -0.6420 -2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8756 1.3636 1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9605 -1.0574 0.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4045 0.3171 -1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3420 1.8032 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8098 1.8854 1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2153 2.5162 1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8221 -0.1091 2.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4694 -0.1271 3.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7526 1.4526 3.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9830 -0.6292 0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1796 -1.6288 1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7690 0.2832 3.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2074 1.7027 1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1717 2.1807 1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0028 2.0701 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5980 2.8704 1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9279 0.9416 1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.8860 -1.6651 2.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.2142 -4.1645 -2.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7579 -4.7971 -2.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2658 -0.7399 -3.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5323 -0.9370 2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7425 -1.5258 3.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3249 0.7803 3.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6862 0.3742 6.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2170 2.9524 3.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 3 30 31 1 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 2 3 35 36 1 0 35 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 39 41 1 0 39 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 44 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 48 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 2 0 58 59 1 0 59 60 2 0 60 61 1 0 60 62 1 0 62 63 2 0 63 64 1 0 64 65 2 0 55 66 1 0 66 67 1 0 66 68 1 0 68 69 1 0 69 70 1 0 70 71 2 0 70 72 1 0 70 73 1 0 68 53 1 0 65 56 1 0 65 59 1 0 1 74 1 0 1 75 1 0 1 76 1 0 2 77 1 0 2 78 1 0 3 79 1 0 4 80 1 0 5 81 1 0 5 82 1 0 6 83 1 0 7 84 1 0 8 85 1 0 8 86 1 0 9 87 1 0 10 88 1 0 11 89 1 0 11 90 1 0 12 91 1 0 13 92 1 0 14 93 1 0 14 94 1 0 15 95 1 0 16 96 1 0 17 97 1 0 17 98 1 0 18 99 1 0 18100 1 0 19101 1 0 19102 1 0 20103 1 0 20104 1 0 21105 1 0 21106 1 0 22107 1 0 22108 1 0 23109 1 0 23110 1 0 27111 1 0 27112 1 0 28113 1 0 28114 1 0 31115 1 0 32116 1 0 32117 1 0 33118 1 0 33119 1 0 36120 1 0 37121 1 1 38122 1 0 40123 1 0 40124 1 0 40125 1 0 41126 1 0 41127 1 0 41128 1 0 42129 1 0 42130 1 0 46131 1 0 50132 1 0 52133 1 0 52134 1 0 53135 1 1 55136 1 1 57137 1 0 61138 1 0 61139 1 0 63140 1 0 66141 1 6 67142 1 0 68143 1 1 72144 1 0 73145 1 0 M END PDB for HMDB0062250 (9Z,12Z,15Z,18Z,21Z-tetracosapentaenoyl-CoA)HEADER PROTEIN 16-MAR-17 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 16-MAR-17 0 HETATM 1 H UNK 0 11.492 16.353 0.000 0.00 0.00 H+0 HETATM 2 C UNK 0 11.996 17.808 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 10.988 18.972 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 9.476 18.681 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 13.508 18.099 0.000 0.00 0.00 C+0 HETATM 6 H UNK 0 15.020 18.390 0.000 0.00 0.00 H+0 HETATM 7 C UNK 0 14.516 16.935 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 16.029 17.226 0.000 0.00 0.00 C+0 HETATM 9 H UNK 0 17.037 16.062 0.000 0.00 0.00 H+0 HETATM 10 C UNK 0 16.533 18.681 0.000 0.00 0.00 C+0 HETATM 11 H UNK 0 18.045 18.972 0.000 0.00 0.00 H+0 HETATM 12 C UNK 0 15.525 19.845 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 14.012 19.554 0.000 0.00 0.00 C+0 HETATM 14 H UNK 0 12.500 19.263 0.000 0.00 0.00 H+0 HETATM 15 C UNK 0 13.004 20.718 0.000 0.00 0.00 C+0 HETATM 16 H UNK 0 11.549 21.222 0.000 0.00 0.00 H+0 HETATM 17 C UNK 0 13.508 22.173 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 12.500 23.337 0.000 0.00 0.00 C+0 HETATM 19 H UNK 0 10.988 23.046 0.000 0.00 0.00 H+0 HETATM 20 C UNK 0 13.004 24.793 0.000 0.00 0.00 C+0 HETATM 21 H UNK 0 11.996 25.957 0.000 0.00 0.00 H+0 HETATM 22 C UNK 0 14.516 25.084 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 15.020 26.539 0.000 0.00 0.00 C+0 HETATM 24 H UNK 0 14.012 27.703 0.000 0.00 0.00 H+0 HETATM 25 C UNK 0 16.533 26.830 0.000 0.00 0.00 C+0 HETATM 26 H UNK 0 17.037 28.285 0.000 0.00 0.00 H+0 HETATM 27 C UNK 0 17.541 25.666 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 17.037 24.211 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 18.045 23.046 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 17.541 21.591 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 18.549 20.427 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 20.061 20.718 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 20.565 22.173 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 22.078 22.464 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 23.086 21.300 0.000 0.00 0.00 O+0 HETATM 36 S UNK 0 22.582 23.920 0.000 0.00 0.00 S+0 HETATM 37 C UNK 0 24.094 24.211 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 24.598 25.666 0.000 0.00 0.00 C+0 HETATM 39 N UNK 0 26.110 25.957 0.000 0.00 0.00 N+0 HETATM 40 C UNK 0 26.614 27.412 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 25.606 28.576 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 28.127 27.703 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 28.631 29.158 0.000 0.00 0.00 C+0 HETATM 44 N UNK 0 30.143 29.449 0.000 0.00 0.00 N+0 HETATM 45 C UNK 0 30.647 30.904 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 29.639 32.068 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 32.159 31.195 0.000 0.00 0.00 C+0 HETATM 48 H UNK 0 31.655 29.740 0.000 0.00 0.00 H+0 HETATM 49 O UNK 0 33.167 30.031 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 32.663 32.651 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 31.208 33.155 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 34.119 32.146 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 33.167 34.106 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 34.680 34.397 0.000 0.00 0.00 O+0 HETATM 55 P UNK 0 35.184 35.852 0.000 0.00 0.00 P+0 HETATM 56 O UNK 0 33.729 36.356 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 36.639 35.348 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 35.688 37.307 0.000 0.00 0.00 O+0 HETATM 59 P UNK 0 37.200 37.598 0.000 0.00 0.00 P+0 HETATM 60 O UNK 0 36.909 39.110 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 37.491 36.086 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 38.712 37.889 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 39.216 39.344 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 40.729 39.635 0.000 0.00 0.00 C+0 HETATM 65 H UNK 0 39.783 40.851 0.000 0.00 0.00 H+0 HETATM 66 O UNK 0 41.853 38.583 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 43.201 39.327 0.000 0.00 0.00 C+0 HETATM 68 H UNK 0 44.417 40.273 0.000 0.00 0.00 H+0 HETATM 69 N UNK 0 44.596 38.674 0.000 0.00 0.00 N+0 HETATM 70 C UNK 0 45.944 39.418 0.000 0.00 0.00 C+0 HETATM 71 N UNK 0 47.068 38.365 0.000 0.00 0.00 N+0 HETATM 72 C UNK 0 46.415 36.971 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 47.014 35.552 0.000 0.00 0.00 C+0 HETATM 74 N UNK 0 48.542 35.362 0.000 0.00 0.00 N+0 HETATM 75 N UNK 0 46.085 34.324 0.000 0.00 0.00 N+0 HETATM 76 C UNK 0 44.557 34.515 0.000 0.00 0.00 C+0 HETATM 77 N UNK 0 43.958 35.933 0.000 0.00 0.00 N+0 HETATM 78 C UNK 0 44.887 37.161 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 42.910 40.839 0.000 0.00 0.00 C+0 HETATM 80 H UNK 0 42.386 42.287 0.000 0.00 0.00 H+0 HETATM 81 O UNK 0 43.963 41.964 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 41.382 41.030 0.000 0.00 0.00 C+0 HETATM 83 H UNK 0 42.126 39.682 0.000 0.00 0.00 H+0 HETATM 84 O UNK 0 40.638 42.378 0.000 0.00 0.00 O+0 HETATM 85 P UNK 0 41.434 43.697 0.000 0.00 0.00 P+0 HETATM 86 O UNK 0 42.229 45.015 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 40.115 44.492 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 42.752 42.901 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 5 CONECT 3 2 4 CONECT 4 3 CONECT 5 2 6 7 CONECT 6 5 CONECT 7 5 8 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 12 CONECT 11 10 CONECT 12 10 13 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 17 CONECT 16 15 CONECT 17 15 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 22 CONECT 21 20 CONECT 22 20 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 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 49 50 CONECT 48 47 CONECT 49 47 CONECT 50 47 51 52 53 CONECT 51 50 CONECT 52 50 CONECT 53 50 54 CONECT 54 53 55 CONECT 55 54 56 57 58 CONECT 56 55 CONECT 57 55 CONECT 58 55 59 CONECT 59 58 60 61 62 CONECT 60 59 CONECT 61 59 CONECT 62 59 63 CONECT 63 62 64 CONECT 64 63 65 66 82 CONECT 65 64 CONECT 66 64 67 CONECT 67 66 68 69 79 CONECT 68 67 CONECT 69 67 70 78 CONECT 70 69 71 CONECT 71 70 72 CONECT 72 71 73 78 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 CONECT 76 75 77 CONECT 77 76 78 CONECT 78 77 69 72 CONECT 79 67 80 81 82 CONECT 80 79 CONECT 81 79 CONECT 82 79 64 83 84 CONECT 83 82 CONECT 84 82 85 CONECT 85 84 86 87 88 CONECT 86 85 CONECT 87 85 CONECT 88 85 MASTER 0 0 0 0 0 0 0 0 88 0 180 0 END 3D PDB for HMDB0062250 (9Z,12Z,15Z,18Z,21Z-tetracosapentaenoyl-CoA)COMPND HMDB0062250 HETATM 1 C1 UNL 1 21.558 0.119 3.832 1.00 0.00 C HETATM 2 C2 UNL 1 20.812 0.802 2.701 1.00 0.00 C HETATM 3 C3 UNL 1 20.067 1.940 3.256 1.00 0.00 C HETATM 4 C4 UNL 1 18.786 2.098 3.208 1.00 0.00 C HETATM 5 C5 UNL 1 17.797 1.179 2.589 1.00 0.00 C HETATM 6 C6 UNL 1 17.098 1.947 1.521 1.00 0.00 C HETATM 7 C7 UNL 1 17.101 1.640 0.247 1.00 0.00 C HETATM 8 C8 UNL 1 17.772 0.520 -0.332 1.00 0.00 C HETATM 9 C9 UNL 1 17.112 -0.559 -1.042 1.00 0.00 C HETATM 10 C10 UNL 1 15.859 -0.800 -1.250 1.00 0.00 C HETATM 11 C11 UNL 1 14.739 0.024 -0.767 1.00 0.00 C HETATM 12 C12 UNL 1 14.069 0.570 -1.947 1.00 0.00 C HETATM 13 C13 UNL 1 12.863 0.259 -2.241 1.00 0.00 C HETATM 14 C14 UNL 1 11.970 -0.650 -1.511 1.00 0.00 C HETATM 15 C15 UNL 1 11.578 -1.784 -2.426 1.00 0.00 C HETATM 16 C16 UNL 1 10.354 -1.982 -2.752 1.00 0.00 C HETATM 17 C17 UNL 1 9.230 -1.152 -2.283 1.00 0.00 C HETATM 18 C18 UNL 1 8.214 -2.000 -1.535 1.00 0.00 C HETATM 19 C19 UNL 1 7.054 -1.211 -1.064 1.00 0.00 C HETATM 20 C20 UNL 1 6.355 -0.536 -2.248 1.00 0.00 C HETATM 21 C21 UNL 1 5.121 0.183 -1.792 1.00 0.00 C HETATM 22 C22 UNL 1 4.374 0.925 -2.846 1.00 0.00 C HETATM 23 C23 UNL 1 3.919 0.159 -4.018 1.00 0.00 C HETATM 24 C24 UNL 1 3.065 -1.006 -3.843 1.00 0.00 C HETATM 25 O1 UNL 1 3.612 -2.064 -3.376 1.00 0.00 O HETATM 26 S1 UNL 1 1.352 -1.209 -4.179 1.00 0.00 S HETATM 27 C25 UNL 1 0.445 0.331 -4.224 1.00 0.00 C HETATM 28 C26 UNL 1 0.277 0.854 -2.778 1.00 0.00 C HETATM 29 N1 UNL 1 -0.399 -0.211 -2.076 1.00 0.00 N HETATM 30 C27 UNL 1 -1.630 -0.424 -2.182 1.00 0.00 C HETATM 31 O2 UNL 1 -2.202 -1.488 -1.465 1.00 0.00 O HETATM 32 C28 UNL 1 -2.569 0.366 -3.015 1.00 0.00 C HETATM 33 C29 UNL 1 -3.865 0.436 -2.171 1.00 0.00 C HETATM 34 N2 UNL 1 -3.635 1.023 -0.904 1.00 0.00 N HETATM 35 C30 UNL 1 -4.247 0.827 0.197 1.00 0.00 C HETATM 36 O3 UNL 1 -3.768 1.569 1.291 1.00 0.00 O HETATM 37 C31 UNL 1 -5.369 -0.104 0.336 1.00 0.00 C HETATM 38 O4 UNL 1 -6.000 -0.465 -0.824 1.00 0.00 O HETATM 39 C32 UNL 1 -6.370 0.382 1.362 1.00 0.00 C HETATM 40 C33 UNL 1 -6.955 1.725 1.020 1.00 0.00 C HETATM 41 C34 UNL 1 -5.794 0.423 2.740 1.00 0.00 C HETATM 42 C35 UNL 1 -7.548 -0.603 1.348 1.00 0.00 C HETATM 43 O5 UNL 1 -8.457 -0.141 2.296 1.00 0.00 O HETATM 44 P1 UNL 1 -9.819 -1.164 2.361 1.00 0.00 P HETATM 45 O6 UNL 1 -9.288 -2.517 2.856 1.00 0.00 O HETATM 46 O7 UNL 1 -10.917 -0.636 3.527 1.00 0.00 O HETATM 47 O8 UNL 1 -10.504 -1.411 0.856 1.00 0.00 O HETATM 48 P2 UNL 1 -11.160 0.015 0.218 1.00 0.00 P HETATM 49 O9 UNL 1 -11.296 -0.246 -1.288 1.00 0.00 O HETATM 50 O10 UNL 1 -10.122 1.320 0.397 1.00 0.00 O HETATM 51 O11 UNL 1 -12.659 0.279 0.912 1.00 0.00 O HETATM 52 C36 UNL 1 -12.942 1.639 1.058 1.00 0.00 C HETATM 53 C37 UNL 1 -14.334 1.788 1.704 1.00 0.00 C HETATM 54 O12 UNL 1 -15.229 1.192 0.875 1.00 0.00 O HETATM 55 C38 UNL 1 -16.032 0.352 1.587 1.00 0.00 C HETATM 56 N3 UNL 1 -16.475 -0.782 0.789 1.00 0.00 N HETATM 57 C39 UNL 1 -17.376 -1.677 1.175 1.00 0.00 C HETATM 58 N4 UNL 1 -17.562 -2.599 0.215 1.00 0.00 N HETATM 59 C40 UNL 1 -16.746 -2.268 -0.808 1.00 0.00 C HETATM 60 C41 UNL 1 -16.534 -2.859 -2.036 1.00 0.00 C HETATM 61 N5 UNL 1 -17.217 -4.033 -2.447 1.00 0.00 N HETATM 62 N6 UNL 1 -15.637 -2.275 -2.855 1.00 0.00 N HETATM 63 C42 UNL 1 -14.976 -1.143 -2.468 1.00 0.00 C HETATM 64 N7 UNL 1 -15.191 -0.575 -1.269 1.00 0.00 N HETATM 65 C43 UNL 1 -16.066 -1.119 -0.431 1.00 0.00 C HETATM 66 C44 UNL 1 -15.196 -0.116 2.758 1.00 0.00 C HETATM 67 O13 UNL 1 -15.935 -0.577 3.817 1.00 0.00 O HETATM 68 C45 UNL 1 -14.379 1.104 3.015 1.00 0.00 C HETATM 69 O14 UNL 1 -14.800 1.865 4.080 1.00 0.00 O HETATM 70 P3 UNL 1 -13.642 1.997 5.296 1.00 0.00 P HETATM 71 O15 UNL 1 -14.107 2.870 6.426 1.00 0.00 O HETATM 72 O16 UNL 1 -13.417 0.432 5.921 1.00 0.00 O HETATM 73 O17 UNL 1 -12.161 2.557 4.756 1.00 0.00 O HETATM 74 H1 UNL 1 21.089 0.422 4.786 1.00 0.00 H HETATM 75 H2 UNL 1 21.367 -0.975 3.703 1.00 0.00 H HETATM 76 H3 UNL 1 22.651 0.336 3.779 1.00 0.00 H HETATM 77 H4 UNL 1 20.142 0.105 2.181 1.00 0.00 H HETATM 78 H5 UNL 1 21.572 1.125 1.936 1.00 0.00 H HETATM 79 H6 UNL 1 20.690 2.725 3.757 1.00 0.00 H HETATM 80 H7 UNL 1 18.359 3.007 3.670 1.00 0.00 H HETATM 81 H8 UNL 1 18.208 0.251 2.227 1.00 0.00 H HETATM 82 H9 UNL 1 17.056 0.973 3.444 1.00 0.00 H HETATM 83 H10 UNL 1 16.520 2.856 1.805 1.00 0.00 H HETATM 84 H11 UNL 1 16.573 2.342 -0.433 1.00 0.00 H HETATM 85 H12 UNL 1 18.488 0.990 -1.137 1.00 0.00 H HETATM 86 H13 UNL 1 18.567 0.086 0.366 1.00 0.00 H HETATM 87 H14 UNL 1 17.822 -1.322 -1.494 1.00 0.00 H HETATM 88 H15 UNL 1 15.601 -1.719 -1.851 1.00 0.00 H HETATM 89 H16 UNL 1 15.012 0.859 -0.116 1.00 0.00 H HETATM 90 H17 UNL 1 14.011 -0.613 -0.186 1.00 0.00 H HETATM 91 H18 UNL 1 14.634 1.267 -2.596 1.00 0.00 H HETATM 92 H19 UNL 1 12.432 0.726 -3.156 1.00 0.00 H HETATM 93 H20 UNL 1 12.486 -1.127 -0.666 1.00 0.00 H HETATM 94 H21 UNL 1 11.115 -0.133 -1.090 1.00 0.00 H HETATM 95 H22 UNL 1 12.351 -2.444 -2.812 1.00 0.00 H HETATM 96 H23 UNL 1 10.065 -2.812 -3.425 1.00 0.00 H HETATM 97 H24 UNL 1 8.694 -0.846 -3.256 1.00 0.00 H HETATM 98 H25 UNL 1 9.421 -0.267 -1.720 1.00 0.00 H HETATM 99 H26 UNL 1 8.690 -2.605 -0.747 1.00 0.00 H HETATM 100 H27 UNL 1 7.823 -2.754 -2.286 1.00 0.00 H HETATM 101 H28 UNL 1 7.400 -0.372 -0.419 1.00 0.00 H HETATM 102 H29 UNL 1 6.278 -1.818 -0.578 1.00 0.00 H HETATM 103 H30 UNL 1 6.179 -1.231 -3.084 1.00 0.00 H HETATM 104 H31 UNL 1 7.056 0.254 -2.659 1.00 0.00 H HETATM 105 H32 UNL 1 4.459 -0.568 -1.300 1.00 0.00 H HETATM 106 H33 UNL 1 5.357 0.934 -0.986 1.00 0.00 H HETATM 107 H34 UNL 1 3.529 1.449 -2.356 1.00 0.00 H HETATM 108 H35 UNL 1 5.037 1.757 -3.234 1.00 0.00 H HETATM 109 H36 UNL 1 3.336 0.892 -4.671 1.00 0.00 H HETATM 110 H37 UNL 1 4.787 -0.098 -4.710 1.00 0.00 H HETATM 111 H38 UNL 1 -0.570 0.124 -4.620 1.00 0.00 H HETATM 112 H39 UNL 1 0.930 1.107 -4.854 1.00 0.00 H HETATM 113 H40 UNL 1 1.264 1.043 -2.359 1.00 0.00 H HETATM 114 H41 UNL 1 -0.317 1.785 -2.750 1.00 0.00 H HETATM 115 H42 UNL 1 -2.150 -2.437 -1.849 1.00 0.00 H HETATM 116 H43 UNL 1 -2.886 -0.230 -3.912 1.00 0.00 H HETATM 117 H44 UNL 1 -2.208 1.359 -3.286 1.00 0.00 H HETATM 118 H45 UNL 1 -4.646 0.977 -2.752 1.00 0.00 H HETATM 119 H46 UNL 1 -4.183 -0.642 -2.124 1.00 0.00 H HETATM 120 H47 UNL 1 -2.876 1.364 1.727 1.00 0.00 H HETATM 121 H48 UNL 1 -4.960 -1.057 0.773 1.00 0.00 H HETATM 122 H49 UNL 1 -6.405 0.317 -1.277 1.00 0.00 H HETATM 123 H50 UNL 1 -7.342 1.803 0.002 1.00 0.00 H HETATM 124 H51 UNL 1 -7.810 1.885 1.731 1.00 0.00 H HETATM 125 H52 UNL 1 -6.215 2.516 1.270 1.00 0.00 H HETATM 126 H53 UNL 1 -4.822 -0.109 2.823 1.00 0.00 H HETATM 127 H54 UNL 1 -6.469 -0.127 3.453 1.00 0.00 H HETATM 128 H55 UNL 1 -5.753 1.453 3.128 1.00 0.00 H HETATM 129 H56 UNL 1 -7.983 -0.629 0.322 1.00 0.00 H HETATM 130 H57 UNL 1 -7.180 -1.629 1.558 1.00 0.00 H HETATM 131 H58 UNL 1 -10.769 0.283 3.807 1.00 0.00 H HETATM 132 H59 UNL 1 -10.207 1.703 1.300 1.00 0.00 H HETATM 133 H60 UNL 1 -12.172 2.181 1.604 1.00 0.00 H HETATM 134 H61 UNL 1 -13.003 2.070 0.040 1.00 0.00 H HETATM 135 H62 UNL 1 -14.598 2.870 1.756 1.00 0.00 H HETATM 136 H63 UNL 1 -16.928 0.942 1.929 1.00 0.00 H HETATM 137 H64 UNL 1 -17.886 -1.665 2.114 1.00 0.00 H HETATM 138 H65 UNL 1 -18.214 -4.164 -2.217 1.00 0.00 H HETATM 139 H66 UNL 1 -16.758 -4.797 -2.986 1.00 0.00 H HETATM 140 H67 UNL 1 -14.266 -0.740 -3.207 1.00 0.00 H HETATM 141 H68 UNL 1 -14.532 -0.937 2.361 1.00 0.00 H HETATM 142 H69 UNL 1 -15.743 -1.526 3.959 1.00 0.00 H HETATM 143 H70 UNL 1 -13.325 0.780 3.269 1.00 0.00 H HETATM 144 H71 UNL 1 -13.686 0.374 6.873 1.00 0.00 H HETATM 145 H72 UNL 1 -12.217 2.952 3.856 1.00 0.00 H CONECT 1 2 74 75 76 CONECT 2 3 77 78 CONECT 3 4 4 79 CONECT 4 5 80 CONECT 5 6 81 82 CONECT 6 7 7 83 CONECT 7 8 84 CONECT 8 9 85 86 CONECT 9 10 10 87 CONECT 10 11 88 CONECT 11 12 89 90 CONECT 12 13 13 91 CONECT 13 14 92 CONECT 14 15 93 94 CONECT 15 16 16 95 CONECT 16 17 96 CONECT 17 18 97 98 CONECT 18 19 99 100 CONECT 19 20 101 102 CONECT 20 21 103 104 CONECT 21 22 105 106 CONECT 22 23 107 108 CONECT 23 24 109 110 CONECT 24 25 25 26 CONECT 26 27 CONECT 27 28 111 112 CONECT 28 29 113 114 CONECT 29 30 30 CONECT 30 31 32 CONECT 31 115 CONECT 32 33 116 117 CONECT 33 34 118 119 CONECT 34 35 35 CONECT 35 36 37 CONECT 36 120 CONECT 37 38 39 121 CONECT 38 122 CONECT 39 40 41 42 CONECT 40 123 124 125 CONECT 41 126 127 128 CONECT 42 43 129 130 CONECT 43 44 CONECT 44 45 45 46 47 CONECT 46 131 CONECT 47 48 CONECT 48 49 49 50 51 CONECT 50 132 CONECT 51 52 CONECT 52 53 133 134 CONECT 53 54 68 135 CONECT 54 55 CONECT 55 56 66 136 CONECT 56 57 65 CONECT 57 58 58 137 CONECT 58 59 CONECT 59 60 60 65 CONECT 60 61 62 CONECT 61 138 139 CONECT 62 63 63 CONECT 63 64 140 CONECT 64 65 65 CONECT 66 67 68 141 CONECT 67 142 CONECT 68 69 143 CONECT 69 70 CONECT 70 71 71 72 73 CONECT 72 144 CONECT 73 145 END SMILES for HMDB0062250 (9Z,12Z,15Z,18Z,21Z-tetracosapentaenoyl-CoA)[H]C(CC)=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O INCHI for HMDB0062250 (9Z,12Z,15Z,18Z,21Z-tetracosapentaenoyl-CoA)InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4,7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b6-5?,9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1 3D Structure for HMDB0062250 (9Z,12Z,15Z,18Z,21Z-tetracosapentaenoyl-CoA) | 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Synonyms |
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Chemical Formula | C45H72N7O17P3S | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1108.08 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1107.391826054 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18,21-pentaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18,21-pentaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]C(CC)=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4,7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b6-5?,9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | BNAMTMVBOVNNSH-IXEGOOPNSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as very long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a very long aliphatic chain of 22 carbon atoms or more. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Fatty Acyls | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Fatty acyl thioesters | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Very long-chain fatty acyl CoAs | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | 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 IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways |
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Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FooDB ID | 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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