Showing metabocard for 6Z,9Z,12Z,15Z,18Z,21Z-tetracosahexaenoyl-CoA (HMDB0062241)
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Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2017-03-16 03:37:43 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 03:17:51 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0062241 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 6Z,9Z,12Z,15Z,18Z,21Z-tetracosahexaenoyl-CoA | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 6Z,9Z,12Z,15Z,18Z,21Z-tetracosahexaenoyl-CoA is classified as a member of the Very long-chain fatty acyl CoAs. Very long-chain fatty acyl CoAs are acyl CoAs where the group acylated to the coenzyme A moiety is a very long aliphatic chain of 22 carbon atoms or more. 6Z,9Z,12Z,15Z,18Z,21Z-tetracosahexaenoyl-CoA is considered to be practically insoluble (in water) and acidic. 6Z,9Z,12Z,15Z,18Z,21Z-tetracosahexaenoyl-CoA is a fatty ester lipid molecule | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0062241 (6Z,9Z,12Z,15Z,18Z,21Z-tetracosahexaenoyl-CoA)Mrv1652303161704372D 90 92 0 0 1 0 999 V2000 1.5573 14.0118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2718 14.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9863 14.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9863 13.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2718 15.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5573 15.6618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9863 15.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9863 16.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2718 16.8993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7007 16.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7007 17.7243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 16.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1297 16.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 16.4868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1297 17.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 18.1368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 18.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 18.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7007 19.3743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1297 19.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1297 20.1993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 18.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5586 19.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5586 20.1993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2731 18.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9875 19.3743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2731 18.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9875 17.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7020 18.1368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9875 16.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7020 16.4868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2731 16.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2731 15.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9875 15.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7020 15.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4165 15.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4165 14.4243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1310 15.6618 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.8454 15.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5599 15.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2744 15.2493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9888 15.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9888 16.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7033 15.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4178 15.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1323 15.2493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8467 15.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8467 16.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5612 15.2493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.8467 14.8368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5612 14.4243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2757 15.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8632 16.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6882 14.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9901 16.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7046 15.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4191 16.0743 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.0066 16.7888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8316 15.3598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1336 16.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8480 16.0743 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 21.2605 16.7888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4355 15.3598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5625 15.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2770 16.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9914 15.6618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.0346 16.4857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.0777 14.8413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8846 14.6698 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.7085 14.6266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.2202 13.9161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0272 13.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1134 12.9241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3597 12.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1048 11.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6568 11.1908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2978 11.6324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.7458 12.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0007 13.0301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8077 13.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2971 15.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5928 16.1545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.1176 15.4705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7451 15.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5736 15.1904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.9166 16.8043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7013 17.0593 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 25.4859 17.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4463 17.8439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9562 16.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 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 28 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 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 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 41 40 1 4 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 46 45 1 4 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 6 0 0 0 49 51 1 1 0 0 0 49 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 52 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 2 0 0 0 0 57 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 2 0 0 0 0 61 64 1 0 0 0 0 64 65 1 0 0 0 0 66 65 1 6 0 0 0 66 67 1 1 0 0 0 66 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 1 0 0 0 69 71 1 6 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 75 76 1 0 0 0 0 75 77 1 0 0 0 0 77 78 2 0 0 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 71 80 1 0 0 0 0 74 80 1 0 0 0 0 69 81 1 0 0 0 0 81 82 1 0 0 0 0 81 83 1 0 0 0 0 81 84 1 0 0 0 0 66 84 1 0 0 0 0 84 85 1 0 0 0 0 84 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 87 89 1 0 0 0 0 87 90 2 0 0 0 0 M END 3D MOL for HMDB0062241 (6Z,9Z,12Z,15Z,18Z,21Z-tetracosahexaenoyl-CoA)HMDB0062241 RDKit 3D 6Z,9Z,12Z,15Z,18Z,21Z-tetracosahexaenoyl-CoA 143145 0 0 0 0 0 0 0 0999 V2000 16.0804 1.0226 1.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9024 -0.4612 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7409 -0.9049 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3756 -1.4226 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9356 -1.6308 -1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6194 -0.8729 -2.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7610 0.0805 -2.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9434 0.5541 -1.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5321 0.3399 -1.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6198 1.2651 -1.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8733 2.6647 -1.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2187 3.5368 -0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3296 3.3783 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6189 2.1660 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6999 2.1565 2.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1387 1.3486 2.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7584 0.0531 2.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9850 -0.4699 1.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4862 -1.5873 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6079 -2.5427 1.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3381 -2.7291 0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5029 -1.4967 0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2609 -1.8538 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4689 -2.9103 0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5495 -3.1039 1.7075 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -3.9619 -0.4323 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3263 -3.4968 -2.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5556 -2.1939 -2.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2058 -2.4431 -2.0414 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3158 -1.5719 -1.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5739 -0.2302 -1.9387 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0629 -2.0165 -1.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4206 -1.5074 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6983 -1.9615 0.3525 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5424 -1.4483 1.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7233 -2.2062 1.3312 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4027 -0.1698 1.8701 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0940 -0.4787 3.2044 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7332 0.5749 1.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7234 -0.3058 2.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5851 1.8673 2.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1998 0.8780 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4385 1.5632 0.5740 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9267 1.8700 -1.0012 P 0 0 0 0 0 5 0 0 0 0 0 0 -6.5173 0.7233 -1.9087 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1939 3.2746 -1.6201 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6218 2.0585 -0.9865 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3609 0.5999 -0.5395 P 0 0 0 0 0 5 0 0 0 0 0 0 -9.0348 -0.4791 -1.5551 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7899 0.1849 0.9994 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0377 0.8762 -0.4939 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4113 1.2056 -1.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8970 1.4939 -1.8581 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.5712 0.3543 -1.4473 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5778 0.7719 -0.5854 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.0539 -0.3100 0.1902 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.2103 -0.3726 1.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6984 -1.5888 1.8270 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.8484 -2.2786 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3196 -3.5757 0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7324 -4.3753 1.5643 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.3461 -3.9708 -0.8030 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.9521 -3.2031 -1.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5016 -1.9611 -1.6155 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.4476 -1.4945 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9682 1.9171 0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1189 1.4403 1.1978 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2197 2.6217 -0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9289 3.6316 -1.5291 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0099 5.0382 -1.6903 P 0 0 0 0 0 5 0 0 0 0 0 0 -12.1491 5.2890 -0.4818 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.9395 6.3630 -2.0896 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9437 4.7476 -2.9950 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2503 1.6172 0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0149 1.0819 2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2388 1.3659 2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8426 -0.6438 1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2605 -1.0479 2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8433 -0.7988 0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0865 -1.7263 -1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3442 -1.4702 -0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7805 -2.7564 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1828 -1.1483 -3.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5897 0.5886 -3.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1224 -0.0347 -0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2732 1.5664 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2400 -0.7278 -1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5892 0.8795 -2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0143 2.8008 -1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7206 3.0950 -2.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5792 4.6325 -0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9676 4.2940 0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5212 2.3761 0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8438 1.2458 0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2554 3.1315 2.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0478 1.6630 4.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1749 -0.7040 3.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7440 0.0731 3.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6695 0.1003 0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7639 -1.8403 -0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3918 -2.3075 2.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1123 -3.5636 1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6476 -3.0209 -0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7690 -3.5682 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0508 -0.7576 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1461 -1.1248 1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6289 -2.1631 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6788 -0.9386 -0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3945 -3.3892 -2.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8631 -4.3293 -2.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6313 -2.0103 -3.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9635 -1.3667 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 0.3170 -1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8023 -1.6574 -2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1287 -3.1117 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4096 -0.3776 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6056 -1.8253 0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7206 -3.2185 1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6366 0.4888 1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4638 0.1441 3.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3261 0.2958 3.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4443 -0.8040 2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2313 -1.0766 3.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0417 2.7177 2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5370 2.1355 2.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1628 1.8355 3.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4950 1.6122 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2783 -0.0115 -0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1729 3.1739 -2.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9549 -0.7919 1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8039 2.0581 -2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1405 0.3233 -2.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1720 1.7181 -2.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3742 1.2169 -1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9673 0.4481 2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5395 -5.0122 1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2334 -4.3268 2.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0107 -3.6208 -2.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7241 2.5502 0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6862 2.2098 1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2662 3.0476 -0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5856 6.5670 -1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6606 5.5777 -3.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 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 2 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 19100 1 0 20101 1 0 20102 1 0 21103 1 0 21104 1 0 22105 1 0 22106 1 0 23107 1 0 23108 1 0 27109 1 0 27110 1 0 28111 1 0 28112 1 0 31113 1 0 32114 1 0 32115 1 0 33116 1 0 33117 1 0 36118 1 0 37119 1 6 38120 1 0 40121 1 0 40122 1 0 40123 1 0 41124 1 0 41125 1 0 41126 1 0 42127 1 0 42128 1 0 46129 1 0 50130 1 0 52131 1 0 52132 1 0 53133 1 6 55134 1 6 57135 1 0 61136 1 0 61137 1 0 63138 1 0 66139 1 0 67140 1 0 68141 1 0 72142 1 0 73143 1 0 M END 3D SDF for HMDB0062241 (6Z,9Z,12Z,15Z,18Z,21Z-tetracosahexaenoyl-CoA)Mrv1652303161704372D 90 92 0 0 1 0 999 V2000 1.5573 14.0118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2718 14.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9863 14.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9863 13.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2718 15.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5573 15.6618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9863 15.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9863 16.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2718 16.8993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7007 16.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7007 17.7243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 16.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1297 16.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 16.4868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1297 17.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 18.1368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 18.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 18.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7007 19.3743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1297 19.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1297 20.1993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 18.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5586 19.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5586 20.1993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2731 18.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9875 19.3743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2731 18.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9875 17.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7020 18.1368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9875 16.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7020 16.4868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2731 16.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2731 15.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9875 15.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7020 15.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4165 15.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4165 14.4243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1310 15.6618 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.8454 15.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5599 15.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2744 15.2493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9888 15.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9888 16.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7033 15.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4178 15.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1323 15.2493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8467 15.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8467 16.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5612 15.2493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.8467 14.8368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5612 14.4243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2757 15.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8632 16.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6882 14.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9901 16.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7046 15.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4191 16.0743 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.0066 16.7888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8316 15.3598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1336 16.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8480 16.0743 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 21.2605 16.7888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4355 15.3598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5625 15.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2770 16.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9914 15.6618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.0346 16.4857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.0777 14.8413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8846 14.6698 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.7085 14.6266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.2202 13.9161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0272 13.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1134 12.9241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3597 12.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1048 11.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6568 11.1908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2978 11.6324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.7458 12.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0007 13.0301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8077 13.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2971 15.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5928 16.1545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.1176 15.4705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7451 15.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5736 15.1904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.9166 16.8043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7013 17.0593 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 25.4859 17.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4463 17.8439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9562 16.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 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 28 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 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 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 41 40 1 4 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 46 45 1 4 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 6 0 0 0 49 51 1 1 0 0 0 49 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 52 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 2 0 0 0 0 57 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 2 0 0 0 0 61 64 1 0 0 0 0 64 65 1 0 0 0 0 66 65 1 6 0 0 0 66 67 1 1 0 0 0 66 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 1 0 0 0 69 71 1 6 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 75 76 1 0 0 0 0 75 77 1 0 0 0 0 77 78 2 0 0 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 71 80 1 0 0 0 0 74 80 1 0 0 0 0 69 81 1 0 0 0 0 81 82 1 0 0 0 0 81 83 1 0 0 0 0 81 84 1 0 0 0 0 66 84 1 0 0 0 0 84 85 1 0 0 0 0 84 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 87 89 1 0 0 0 0 87 90 2 0 0 0 0 M END > <DATABASE_ID> HMDB0062241 > <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])C\C([H])=C(\[H])CCCCC(=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)C1([H])OP(O)(O)=O > <INCHI_IDENTIFIER> InChI=1S/C45H70N7O17P3S/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/h5-6,8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-31H2,1-3H3,(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-,21-20-/t34-,38?,39?,40+,44-/m1/s1 > <INCHI_KEY> KRIFZIRXAAITHR-PPVKVCQYSA-N > <FORMULA> C45H70N7O17P3S > <MOLECULAR_WEIGHT> 1106.07 > <EXACT_MASS> 1105.37617599 > <JCHEM_ACCEPTOR_COUNT> 19 > <JCHEM_ATOM_COUNT> 143 > <JCHEM_AVERAGE_POLARIZABILITY> 109.89766441624411 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 9 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-4-({[({[(2R,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-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid > <ALOGPS_LOGP> 4.44 > <JCHEM_LOGP> 2.2454870838501257 > <ALOGPS_LOGS> -4.37 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -4 > <JCHEM_PKA> 1.8864567874571305 > <JCHEM_PKA_STRONGEST_ACIDIC> 0.8191581754166588 > <JCHEM_PKA_STRONGEST_BASIC> 6.437325124268604 > <JCHEM_POLAR_SURFACE_AREA> 370.60999999999996 > <JCHEM_REFRACTIVITY> 281.19890000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 36 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.72e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-4-[({[(2R,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-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0062241 (6Z,9Z,12Z,15Z,18Z,21Z-tetracosahexaenoyl-CoA)HMDB0062241 RDKit 3D 6Z,9Z,12Z,15Z,18Z,21Z-tetracosahexaenoyl-CoA 143145 0 0 0 0 0 0 0 0999 V2000 16.0804 1.0226 1.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9024 -0.4612 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7409 -0.9049 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3756 -1.4226 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9356 -1.6308 -1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6194 -0.8729 -2.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7610 0.0805 -2.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9434 0.5541 -1.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5321 0.3399 -1.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6198 1.2651 -1.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8733 2.6647 -1.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2187 3.5368 -0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3296 3.3783 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6189 2.1660 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6999 2.1565 2.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1387 1.3486 2.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7584 0.0531 2.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9850 -0.4699 1.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4862 -1.5873 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6079 -2.5427 1.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3381 -2.7291 0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5029 -1.4967 0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2609 -1.8538 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4689 -2.9103 0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5495 -3.1039 1.7075 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -3.9619 -0.4323 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3263 -3.4968 -2.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5556 -2.1939 -2.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2058 -2.4431 -2.0414 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3158 -1.5719 -1.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5739 -0.2302 -1.9387 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0629 -2.0165 -1.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4206 -1.5074 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6983 -1.9615 0.3525 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5424 -1.4483 1.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7233 -2.2062 1.3312 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4027 -0.1698 1.8701 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0940 -0.4787 3.2044 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7332 0.5749 1.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7234 -0.3058 2.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5851 1.8673 2.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1998 0.8780 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4385 1.5632 0.5740 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9267 1.8700 -1.0012 P 0 0 0 0 0 5 0 0 0 0 0 0 -6.5173 0.7233 -1.9087 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1939 3.2746 -1.6201 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6218 2.0585 -0.9865 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3609 0.5999 -0.5395 P 0 0 0 0 0 5 0 0 0 0 0 0 -9.0348 -0.4791 -1.5551 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7899 0.1849 0.9994 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0377 0.8762 -0.4939 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4113 1.2056 -1.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8970 1.4939 -1.8581 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.5712 0.3543 -1.4473 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5778 0.7719 -0.5854 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.0539 -0.3100 0.1902 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.2103 -0.3726 1.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6984 -1.5888 1.8270 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.8484 -2.2786 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3196 -3.5757 0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7324 -4.3753 1.5643 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.3461 -3.9708 -0.8030 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.9521 -3.2031 -1.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5016 -1.9611 -1.6155 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.4476 -1.4945 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9682 1.9171 0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1189 1.4403 1.1978 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2197 2.6217 -0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9289 3.6316 -1.5291 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0099 5.0382 -1.6903 P 0 0 0 0 0 5 0 0 0 0 0 0 -12.1491 5.2890 -0.4818 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.9395 6.3630 -2.0896 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9437 4.7476 -2.9950 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2503 1.6172 0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0149 1.0819 2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2388 1.3659 2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8426 -0.6438 1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2605 -1.0479 2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8433 -0.7988 0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0865 -1.7263 -1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3442 -1.4702 -0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7805 -2.7564 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1828 -1.1483 -3.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5897 0.5886 -3.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1224 -0.0347 -0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2732 1.5664 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2400 -0.7278 -1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5892 0.8795 -2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0143 2.8008 -1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7206 3.0950 -2.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5792 4.6325 -0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9676 4.2940 0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5212 2.3761 0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8438 1.2458 0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2554 3.1315 2.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0478 1.6630 4.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1749 -0.7040 3.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7440 0.0731 3.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6695 0.1003 0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7639 -1.8403 -0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3918 -2.3075 2.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1123 -3.5636 1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6476 -3.0209 -0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7690 -3.5682 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0508 -0.7576 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1461 -1.1248 1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6289 -2.1631 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6788 -0.9386 -0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3945 -3.3892 -2.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8631 -4.3293 -2.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6313 -2.0103 -3.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9635 -1.3667 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 0.3170 -1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8023 -1.6574 -2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1287 -3.1117 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4096 -0.3776 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6056 -1.8253 0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7206 -3.2185 1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6366 0.4888 1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4638 0.1441 3.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3261 0.2958 3.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4443 -0.8040 2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2313 -1.0766 3.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0417 2.7177 2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5370 2.1355 2.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1628 1.8355 3.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4950 1.6122 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2783 -0.0115 -0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1729 3.1739 -2.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9549 -0.7919 1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8039 2.0581 -2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1405 0.3233 -2.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1720 1.7181 -2.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3742 1.2169 -1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9673 0.4481 2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5395 -5.0122 1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2334 -4.3268 2.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0107 -3.6208 -2.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7241 2.5502 0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6862 2.2098 1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2662 3.0476 -0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5856 6.5670 -1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6606 5.5777 -3.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 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 2 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 19100 1 0 20101 1 0 20102 1 0 21103 1 0 21104 1 0 22105 1 0 22106 1 0 23107 1 0 23108 1 0 27109 1 0 27110 1 0 28111 1 0 28112 1 0 31113 1 0 32114 1 0 32115 1 0 33116 1 0 33117 1 0 36118 1 0 37119 1 6 38120 1 0 40121 1 0 40122 1 0 40123 1 0 41124 1 0 41125 1 0 41126 1 0 42127 1 0 42128 1 0 46129 1 0 50130 1 0 52131 1 0 52132 1 0 53133 1 6 55134 1 6 57135 1 0 61136 1 0 61137 1 0 63138 1 0 66139 1 0 67140 1 0 68141 1 0 72142 1 0 73143 1 0 M END PDB for HMDB0062241 (6Z,9Z,12Z,15Z,18Z,21Z-tetracosahexaenoyl-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 2.907 26.155 0.000 0.00 0.00 H+0 HETATM 2 C UNK 0 4.241 26.925 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 5.574 26.155 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 5.574 24.615 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 4.241 28.465 0.000 0.00 0.00 C+0 HETATM 6 H UNK 0 2.907 29.235 0.000 0.00 0.00 H+0 HETATM 7 C UNK 0 5.574 29.235 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 5.574 30.775 0.000 0.00 0.00 C+0 HETATM 9 H UNK 0 4.241 31.545 0.000 0.00 0.00 H+0 HETATM 10 C UNK 0 6.908 31.545 0.000 0.00 0.00 C+0 HETATM 11 H UNK 0 6.908 33.085 0.000 0.00 0.00 H+0 HETATM 12 C UNK 0 8.242 30.775 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 9.575 31.545 0.000 0.00 0.00 C+0 HETATM 14 H UNK 0 10.909 30.775 0.000 0.00 0.00 H+0 HETATM 15 C UNK 0 9.575 33.085 0.000 0.00 0.00 C+0 HETATM 16 H UNK 0 10.909 33.855 0.000 0.00 0.00 H+0 HETATM 17 C UNK 0 8.242 33.855 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 8.242 35.395 0.000 0.00 0.00 C+0 HETATM 19 H UNK 0 6.908 36.165 0.000 0.00 0.00 H+0 HETATM 20 C UNK 0 9.575 36.165 0.000 0.00 0.00 C+0 HETATM 21 H UNK 0 9.575 37.705 0.000 0.00 0.00 H+0 HETATM 22 C UNK 0 10.909 35.395 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 12.243 36.165 0.000 0.00 0.00 C+0 HETATM 24 H UNK 0 12.243 37.705 0.000 0.00 0.00 H+0 HETATM 25 C UNK 0 13.576 35.395 0.000 0.00 0.00 C+0 HETATM 26 H UNK 0 14.910 36.165 0.000 0.00 0.00 H+0 HETATM 27 C UNK 0 13.576 33.855 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 14.910 33.085 0.000 0.00 0.00 C+0 HETATM 29 H UNK 0 16.244 33.855 0.000 0.00 0.00 H+0 HETATM 30 C UNK 0 14.910 31.545 0.000 0.00 0.00 C+0 HETATM 31 H UNK 0 16.244 30.775 0.000 0.00 0.00 H+0 HETATM 32 C UNK 0 13.576 30.775 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 13.576 29.235 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 14.910 28.465 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 16.244 29.235 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 17.577 28.465 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 17.577 26.925 0.000 0.00 0.00 O+0 HETATM 38 S UNK 0 18.911 29.235 0.000 0.00 0.00 S+0 HETATM 39 C UNK 0 20.245 28.465 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 21.578 29.235 0.000 0.00 0.00 C+0 HETATM 41 N UNK 0 22.912 28.465 0.000 0.00 0.00 N+0 HETATM 42 C UNK 0 24.246 29.235 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 24.246 30.775 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 25.580 28.465 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 26.913 29.235 0.000 0.00 0.00 C+0 HETATM 46 N UNK 0 28.247 28.465 0.000 0.00 0.00 N+0 HETATM 47 C UNK 0 29.581 29.235 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 29.581 30.775 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 30.914 28.465 0.000 0.00 0.00 C+0 HETATM 50 H UNK 0 29.581 27.695 0.000 0.00 0.00 H+0 HETATM 51 O UNK 0 30.914 26.925 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 32.248 29.235 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 31.478 30.569 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 33.018 27.902 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 33.582 30.005 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 34.915 29.235 0.000 0.00 0.00 O+0 HETATM 57 P UNK 0 36.249 30.005 0.000 0.00 0.00 P+0 HETATM 58 O UNK 0 35.479 31.339 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 37.019 28.672 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 37.583 30.775 0.000 0.00 0.00 O+0 HETATM 61 P UNK 0 38.916 30.005 0.000 0.00 0.00 P+0 HETATM 62 O UNK 0 39.686 31.339 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 38.146 28.672 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 40.250 29.235 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 41.584 30.005 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 42.917 29.235 0.000 0.00 0.00 C+0 HETATM 67 H UNK 0 42.998 30.773 0.000 0.00 0.00 H+0 HETATM 68 O UNK 0 43.078 27.704 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 44.585 27.384 0.000 0.00 0.00 C+0 HETATM 70 H UNK 0 46.123 27.303 0.000 0.00 0.00 H+0 HETATM 71 N UNK 0 45.211 25.977 0.000 0.00 0.00 N+0 HETATM 72 C UNK 0 46.717 25.657 0.000 0.00 0.00 C+0 HETATM 73 N UNK 0 46.878 24.125 0.000 0.00 0.00 N+0 HETATM 74 C UNK 0 45.472 23.499 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 44.996 22.034 0.000 0.00 0.00 C+0 HETATM 76 N UNK 0 46.026 20.890 0.000 0.00 0.00 N+0 HETATM 77 N UNK 0 43.489 21.714 0.000 0.00 0.00 N+0 HETATM 78 C UNK 0 42.459 22.858 0.000 0.00 0.00 C+0 HETATM 79 N UNK 0 42.935 24.323 0.000 0.00 0.00 N+0 HETATM 80 C UNK 0 44.441 24.643 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 45.355 28.717 0.000 0.00 0.00 C+0 HETATM 82 H UNK 0 45.907 30.155 0.000 0.00 0.00 H+0 HETATM 83 O UNK 0 46.886 28.878 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 44.324 29.862 0.000 0.00 0.00 C+0 HETATM 85 H UNK 0 44.004 28.355 0.000 0.00 0.00 H+0 HETATM 86 O UNK 0 44.644 31.368 0.000 0.00 0.00 O+0 HETATM 87 P UNK 0 46.109 31.844 0.000 0.00 0.00 P+0 HETATM 88 O UNK 0 47.574 32.320 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 45.633 33.309 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 46.585 30.379 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 30 CONECT 29 28 CONECT 30 28 31 32 CONECT 31 30 CONECT 32 30 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 51 52 CONECT 50 49 CONECT 51 49 CONECT 52 49 53 54 55 CONECT 53 52 CONECT 54 52 CONECT 55 52 56 CONECT 56 55 57 CONECT 57 56 58 59 60 CONECT 58 57 CONECT 59 57 CONECT 60 57 61 CONECT 61 60 62 63 64 CONECT 62 61 CONECT 63 61 CONECT 64 61 65 CONECT 65 64 66 CONECT 66 65 67 68 84 CONECT 67 66 CONECT 68 66 69 CONECT 69 68 70 71 81 CONECT 70 69 CONECT 71 69 72 80 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 75 80 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 78 CONECT 78 77 79 CONECT 79 78 80 CONECT 80 79 71 74 CONECT 81 69 82 83 84 CONECT 82 81 CONECT 83 81 CONECT 84 81 66 85 86 CONECT 85 84 CONECT 86 84 87 CONECT 87 86 88 89 90 CONECT 88 87 CONECT 89 87 CONECT 90 87 MASTER 0 0 0 0 0 0 0 0 90 0 184 0 END 3D PDB for HMDB0062241 (6Z,9Z,12Z,15Z,18Z,21Z-tetracosahexaenoyl-CoA)COMPND HMDB0062241 HETATM 1 C1 UNL 1 16.080 1.023 1.695 1.00 0.00 C HETATM 2 C2 UNL 1 15.902 -0.461 1.365 1.00 0.00 C HETATM 3 C3 UNL 1 16.741 -0.905 0.256 1.00 0.00 C HETATM 4 C4 UNL 1 16.376 -1.423 -0.889 1.00 0.00 C HETATM 5 C5 UNL 1 14.936 -1.631 -1.204 1.00 0.00 C HETATM 6 C6 UNL 1 14.619 -0.873 -2.413 1.00 0.00 C HETATM 7 C7 UNL 1 13.761 0.081 -2.529 1.00 0.00 C HETATM 8 C8 UNL 1 12.943 0.554 -1.383 1.00 0.00 C HETATM 9 C9 UNL 1 11.532 0.340 -1.714 1.00 0.00 C HETATM 10 C10 UNL 1 10.620 1.265 -1.837 1.00 0.00 C HETATM 11 C11 UNL 1 10.873 2.665 -1.663 1.00 0.00 C HETATM 12 C12 UNL 1 10.219 3.537 -0.747 1.00 0.00 C HETATM 13 C13 UNL 1 9.330 3.378 0.141 1.00 0.00 C HETATM 14 C14 UNL 1 8.619 2.166 0.589 1.00 0.00 C HETATM 15 C15 UNL 1 8.700 2.156 2.056 1.00 0.00 C HETATM 16 C16 UNL 1 9.139 1.349 2.920 1.00 0.00 C HETATM 17 C17 UNL 1 9.758 0.053 2.724 1.00 0.00 C HETATM 18 C18 UNL 1 9.985 -0.470 1.404 1.00 0.00 C HETATM 19 C19 UNL 1 9.486 -1.587 0.933 1.00 0.00 C HETATM 20 C20 UNL 1 8.608 -2.543 1.609 1.00 0.00 C HETATM 21 C21 UNL 1 7.338 -2.729 0.837 1.00 0.00 C HETATM 22 C22 UNL 1 6.503 -1.497 0.680 1.00 0.00 C HETATM 23 C23 UNL 1 5.261 -1.854 -0.169 1.00 0.00 C HETATM 24 C24 UNL 1 4.469 -2.910 0.508 1.00 0.00 C HETATM 25 O1 UNL 1 4.550 -3.104 1.707 1.00 0.00 O HETATM 26 S1 UNL 1 3.354 -3.962 -0.432 1.00 0.00 S HETATM 27 C25 UNL 1 3.326 -3.497 -2.172 1.00 0.00 C HETATM 28 C26 UNL 1 2.556 -2.194 -2.420 1.00 0.00 C HETATM 29 N1 UNL 1 1.206 -2.443 -2.041 1.00 0.00 N HETATM 30 C27 UNL 1 0.316 -1.572 -1.827 1.00 0.00 C HETATM 31 O2 UNL 1 0.574 -0.230 -1.939 1.00 0.00 O HETATM 32 C28 UNL 1 -1.063 -2.016 -1.444 1.00 0.00 C HETATM 33 C29 UNL 1 -1.421 -1.507 -0.076 1.00 0.00 C HETATM 34 N2 UNL 1 -2.698 -1.961 0.352 1.00 0.00 N HETATM 35 C30 UNL 1 -3.542 -1.448 1.145 1.00 0.00 C HETATM 36 O3 UNL 1 -4.723 -2.206 1.331 1.00 0.00 O HETATM 37 C31 UNL 1 -3.403 -0.170 1.870 1.00 0.00 C HETATM 38 O4 UNL 1 -3.094 -0.479 3.204 1.00 0.00 O HETATM 39 C32 UNL 1 -4.733 0.575 1.936 1.00 0.00 C HETATM 40 C33 UNL 1 -5.723 -0.306 2.670 1.00 0.00 C HETATM 41 C34 UNL 1 -4.585 1.867 2.697 1.00 0.00 C HETATM 42 C35 UNL 1 -5.200 0.878 0.531 1.00 0.00 C HETATM 43 O5 UNL 1 -6.438 1.563 0.574 1.00 0.00 O HETATM 44 P1 UNL 1 -6.927 1.870 -1.001 1.00 0.00 P HETATM 45 O6 UNL 1 -6.517 0.723 -1.909 1.00 0.00 O HETATM 46 O7 UNL 1 -6.194 3.275 -1.620 1.00 0.00 O HETATM 47 O8 UNL 1 -8.622 2.058 -0.986 1.00 0.00 O HETATM 48 P2 UNL 1 -9.361 0.600 -0.539 1.00 0.00 P HETATM 49 O9 UNL 1 -9.035 -0.479 -1.555 1.00 0.00 O HETATM 50 O10 UNL 1 -8.790 0.185 0.999 1.00 0.00 O HETATM 51 O11 UNL 1 -11.038 0.876 -0.494 1.00 0.00 O HETATM 52 C36 UNL 1 -11.411 1.206 -1.811 1.00 0.00 C HETATM 53 C37 UNL 1 -12.897 1.494 -1.858 1.00 0.00 C HETATM 54 O12 UNL 1 -13.571 0.354 -1.447 1.00 0.00 O HETATM 55 C38 UNL 1 -14.578 0.772 -0.585 1.00 0.00 C HETATM 56 N3 UNL 1 -15.054 -0.310 0.190 1.00 0.00 N HETATM 57 C39 UNL 1 -15.210 -0.373 1.536 1.00 0.00 C HETATM 58 N4 UNL 1 -15.698 -1.589 1.827 1.00 0.00 N HETATM 59 C40 UNL 1 -15.848 -2.279 0.705 1.00 0.00 C HETATM 60 C41 UNL 1 -16.320 -3.576 0.475 1.00 0.00 C HETATM 61 N5 UNL 1 -16.732 -4.375 1.564 1.00 0.00 N HETATM 62 N6 UNL 1 -16.346 -3.971 -0.803 1.00 0.00 N HETATM 63 C42 UNL 1 -15.952 -3.203 -1.845 1.00 0.00 C HETATM 64 N7 UNL 1 -15.502 -1.961 -1.616 1.00 0.00 N HETATM 65 C43 UNL 1 -15.448 -1.494 -0.353 1.00 0.00 C HETATM 66 C44 UNL 1 -13.968 1.917 0.193 1.00 0.00 C HETATM 67 O13 UNL 1 -13.119 1.440 1.198 1.00 0.00 O HETATM 68 C45 UNL 1 -13.220 2.622 -0.894 1.00 0.00 C HETATM 69 O14 UNL 1 -13.929 3.632 -1.529 1.00 0.00 O HETATM 70 P3 UNL 1 -13.010 5.038 -1.690 1.00 0.00 P HETATM 71 O15 UNL 1 -12.149 5.289 -0.482 1.00 0.00 O HETATM 72 O16 UNL 1 -13.939 6.363 -2.090 1.00 0.00 O HETATM 73 O17 UNL 1 -11.944 4.748 -2.995 1.00 0.00 O HETATM 74 H1 UNL 1 16.250 1.617 0.789 1.00 0.00 H HETATM 75 H2 UNL 1 17.015 1.082 2.319 1.00 0.00 H HETATM 76 H3 UNL 1 15.239 1.366 2.323 1.00 0.00 H HETATM 77 H4 UNL 1 14.843 -0.644 1.318 1.00 0.00 H HETATM 78 H5 UNL 1 16.261 -1.048 2.277 1.00 0.00 H HETATM 79 H6 UNL 1 17.843 -0.799 0.377 1.00 0.00 H HETATM 80 H7 UNL 1 17.086 -1.726 -1.665 1.00 0.00 H HETATM 81 H8 UNL 1 14.344 -1.470 -0.322 1.00 0.00 H HETATM 82 H9 UNL 1 14.781 -2.756 -1.427 1.00 0.00 H HETATM 83 H10 UNL 1 15.183 -1.148 -3.331 1.00 0.00 H HETATM 84 H11 UNL 1 13.590 0.589 -3.472 1.00 0.00 H HETATM 85 H12 UNL 1 13.122 -0.035 -0.443 1.00 0.00 H HETATM 86 H13 UNL 1 13.273 1.566 -1.168 1.00 0.00 H HETATM 87 H14 UNL 1 11.240 -0.728 -1.871 1.00 0.00 H HETATM 88 H15 UNL 1 9.589 0.880 -2.106 1.00 0.00 H HETATM 89 H16 UNL 1 12.014 2.801 -1.631 1.00 0.00 H HETATM 90 H17 UNL 1 10.721 3.095 -2.764 1.00 0.00 H HETATM 91 H18 UNL 1 10.579 4.633 -0.833 1.00 0.00 H HETATM 92 H19 UNL 1 8.968 4.294 0.727 1.00 0.00 H HETATM 93 H20 UNL 1 7.521 2.376 0.352 1.00 0.00 H HETATM 94 H21 UNL 1 8.844 1.246 0.075 1.00 0.00 H HETATM 95 H22 UNL 1 8.255 3.132 2.492 1.00 0.00 H HETATM 96 H23 UNL 1 9.048 1.663 4.036 1.00 0.00 H HETATM 97 H24 UNL 1 9.175 -0.704 3.339 1.00 0.00 H HETATM 98 H25 UNL 1 10.744 0.073 3.329 1.00 0.00 H HETATM 99 H26 UNL 1 10.669 0.100 0.762 1.00 0.00 H HETATM 100 H27 UNL 1 9.764 -1.840 -0.109 1.00 0.00 H HETATM 101 H28 UNL 1 8.392 -2.308 2.674 1.00 0.00 H HETATM 102 H29 UNL 1 9.112 -3.564 1.682 1.00 0.00 H HETATM 103 H30 UNL 1 7.648 -3.021 -0.208 1.00 0.00 H HETATM 104 H31 UNL 1 6.769 -3.568 1.311 1.00 0.00 H HETATM 105 H32 UNL 1 7.051 -0.758 0.073 1.00 0.00 H HETATM 106 H33 UNL 1 6.146 -1.125 1.657 1.00 0.00 H HETATM 107 H34 UNL 1 5.629 -2.163 -1.148 1.00 0.00 H HETATM 108 H35 UNL 1 4.679 -0.939 -0.264 1.00 0.00 H HETATM 109 H36 UNL 1 4.395 -3.389 -2.508 1.00 0.00 H HETATM 110 H37 UNL 1 2.863 -4.329 -2.737 1.00 0.00 H HETATM 111 H38 UNL 1 2.631 -2.010 -3.511 1.00 0.00 H HETATM 112 H39 UNL 1 2.963 -1.367 -1.847 1.00 0.00 H HETATM 113 H40 UNL 1 0.611 0.317 -1.083 1.00 0.00 H HETATM 114 H41 UNL 1 -1.802 -1.657 -2.194 1.00 0.00 H HETATM 115 H42 UNL 1 -1.129 -3.112 -1.432 1.00 0.00 H HETATM 116 H43 UNL 1 -1.410 -0.378 -0.119 1.00 0.00 H HETATM 117 H44 UNL 1 -0.606 -1.825 0.621 1.00 0.00 H HETATM 118 H45 UNL 1 -4.721 -3.219 1.325 1.00 0.00 H HETATM 119 H46 UNL 1 -2.637 0.489 1.477 1.00 0.00 H HETATM 120 H47 UNL 1 -3.464 0.144 3.853 1.00 0.00 H HETATM 121 H48 UNL 1 -6.326 0.296 3.409 1.00 0.00 H HETATM 122 H49 UNL 1 -6.444 -0.804 2.015 1.00 0.00 H HETATM 123 H50 UNL 1 -5.231 -1.077 3.297 1.00 0.00 H HETATM 124 H51 UNL 1 -5.042 2.718 2.134 1.00 0.00 H HETATM 125 H52 UNL 1 -3.537 2.136 2.898 1.00 0.00 H HETATM 126 H53 UNL 1 -5.163 1.835 3.667 1.00 0.00 H HETATM 127 H54 UNL 1 -4.495 1.612 0.090 1.00 0.00 H HETATM 128 H55 UNL 1 -5.278 -0.012 -0.092 1.00 0.00 H HETATM 129 H56 UNL 1 -6.173 3.174 -2.603 1.00 0.00 H HETATM 130 H57 UNL 1 -8.955 -0.792 1.163 1.00 0.00 H HETATM 131 H58 UNL 1 -10.804 2.058 -2.178 1.00 0.00 H HETATM 132 H59 UNL 1 -11.140 0.323 -2.424 1.00 0.00 H HETATM 133 H60 UNL 1 -13.172 1.718 -2.890 1.00 0.00 H HETATM 134 H61 UNL 1 -15.374 1.217 -1.209 1.00 0.00 H HETATM 135 H62 UNL 1 -14.967 0.448 2.195 1.00 0.00 H HETATM 136 H63 UNL 1 -17.539 -5.012 1.453 1.00 0.00 H HETATM 137 H64 UNL 1 -16.233 -4.327 2.463 1.00 0.00 H HETATM 138 H65 UNL 1 -16.011 -3.621 -2.860 1.00 0.00 H HETATM 139 H66 UNL 1 -14.724 2.550 0.679 1.00 0.00 H HETATM 140 H67 UNL 1 -12.686 2.210 1.660 1.00 0.00 H HETATM 141 H68 UNL 1 -12.266 3.048 -0.541 1.00 0.00 H HETATM 142 H69 UNL 1 -14.586 6.567 -1.346 1.00 0.00 H HETATM 143 H70 UNL 1 -11.661 5.578 -3.421 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 19 99 CONECT 19 20 100 CONECT 20 21 101 102 CONECT 21 22 103 104 CONECT 22 23 105 106 CONECT 23 24 107 108 CONECT 24 25 25 26 CONECT 26 27 CONECT 27 28 109 110 CONECT 28 29 111 112 CONECT 29 30 30 CONECT 30 31 32 CONECT 31 113 CONECT 32 33 114 115 CONECT 33 34 116 117 CONECT 34 35 35 CONECT 35 36 37 CONECT 36 118 CONECT 37 38 39 119 CONECT 38 120 CONECT 39 40 41 42 CONECT 40 121 122 123 CONECT 41 124 125 126 CONECT 42 43 127 128 CONECT 43 44 CONECT 44 45 45 46 47 CONECT 46 129 CONECT 47 48 CONECT 48 49 49 50 51 CONECT 50 130 CONECT 51 52 CONECT 52 53 131 132 CONECT 53 54 68 133 CONECT 54 55 CONECT 55 56 66 134 CONECT 56 57 65 CONECT 57 58 58 135 CONECT 58 59 CONECT 59 60 60 65 CONECT 60 61 62 CONECT 61 136 137 CONECT 62 63 63 CONECT 63 64 138 CONECT 64 65 65 CONECT 66 67 68 139 CONECT 67 140 CONECT 68 69 141 CONECT 69 70 CONECT 70 71 71 72 73 CONECT 72 142 CONECT 73 143 END SMILES for HMDB0062241 (6Z,9Z,12Z,15Z,18Z,21Z-tetracosahexaenoyl-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])C\C([H])=C(\[H])CCCCC(=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)C1([H])OP(O)(O)=O INCHI for HMDB0062241 (6Z,9Z,12Z,15Z,18Z,21Z-tetracosahexaenoyl-CoA)InChI=1S/C45H70N7O17P3S/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/h5-6,8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-31H2,1-3H3,(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-,21-20-/t34-,38?,39?,40+,44-/m1/s1 3D Structure for HMDB0062241 (6Z,9Z,12Z,15Z,18Z,21Z-tetracosahexaenoyl-CoA) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C45H70N7O17P3S | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1106.07 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1105.37617599 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R)-4-({[({[(2R,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-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-4-[({[(2R,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-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoylsulfanyl]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])C\C([H])=C(\[H])CCCCC(=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)C1([H])OP(O)(O)=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C45H70N7O17P3S/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/h5-6,8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-31H2,1-3H3,(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-,21-20-/t34-,38?,39?,40+,44-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | KRIFZIRXAAITHR-PPVKVCQYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Fatty Acyls | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Fatty acyl thioesters | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Long-chain fatty acyl CoAs | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors |
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Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | Source
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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 | Show more...||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways | Not Available
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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 | 52922038 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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