Showing metabocard for DG(a-25:0/22:6(4Z,7Z,10Z,13E,15E,19Z)-OH(17)/0:0) (HMDB0298266)
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Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Predicted | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2021-09-19 14:53:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-11-30 20:10:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0298266 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | DG(a-25:0/22:6(4Z,7Z,10Z,13E,15E,19Z)-OH(17)/0:0) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | DG(a-25:0/22:6(4Z,7Z,10Z,13E,15E,19Z)-OH(17)/0:0) belongs to the family of Diacylglycerols. These are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. DG(a-25:0/22:6(4Z,7Z,10Z,13E,15E,19Z)-OH(17)/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0298266 (DG(a-25:0/22:6(4Z,7Z,10Z,13E,15E,19Z)-OH(17)/0:0))DG(a-25:0/22:6(4Z,7Z,10Z,13E,15E,19Z)-OH(17)/0:0) Mrv1652309192116542D 56 55 0 0 1 0 999 V2000 24.1444 -6.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1832 -7.0352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.2217 -6.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1443 -5.3701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2603 -7.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1828 -8.1454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5458 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5458 -5.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8317 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1176 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4035 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6894 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9753 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2612 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5471 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8329 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1188 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4047 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6906 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9764 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2623 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5482 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8341 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1200 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4059 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6918 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9777 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2635 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5494 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8353 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8353 -7.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1212 -7.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4684 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4684 -9.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7543 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0402 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3260 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5010 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7869 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0728 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2478 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5337 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8196 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9946 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2805 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5664 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8523 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1381 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4240 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7099 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7099 -7.3734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9958 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2817 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4567 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7426 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0285 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 6 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 33 1 0 0 0 0 7 5 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 M END 3D MOL for HMDB0298266 (DG(a-25:0/22:6(4Z,7Z,10Z,13E,15E,19Z)-OH(17)/0:0))HMDB0298266 RDKit 3D DG(a-25:0/22:6(4Z,7Z,10Z,13E,15E,19Z)-OH(17)/0:0) 142141 0 0 0 0 0 0 0 0999 V2000 -0.5113 1.4370 -2.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4772 0.3280 -2.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2240 -0.8953 -1.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0696 -1.4199 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7755 -0.9228 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0617 -0.6236 1.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7039 -1.7884 2.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0205 0.4455 1.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6448 1.5648 0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6627 2.6058 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3472 3.7221 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2559 4.8647 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1666 4.9669 -1.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1538 4.9380 -2.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6091 4.8212 -2.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0639 3.5555 -2.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8282 2.7202 -2.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3744 2.8909 -0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9896 1.9200 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4777 2.1621 1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2087 3.5224 1.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0329 3.7811 3.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6727 5.1732 3.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3297 6.1876 3.1187 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5456 5.3524 4.2138 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0321 6.5541 4.6906 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7987 6.5952 6.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2782 7.8425 6.5462 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7205 6.7896 3.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8675 5.7057 4.1671 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6238 5.6510 3.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2449 6.5895 2.7957 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2889 4.4945 3.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5531 4.6278 2.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4356 3.4323 3.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6866 3.5288 2.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5794 2.3204 2.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7927 2.4402 1.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7269 1.2500 1.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0338 -0.0301 1.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8879 -1.2542 1.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0998 -2.5067 1.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4958 -2.4261 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7073 -3.6900 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0694 -3.6179 -1.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2897 -4.8595 -2.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 -4.8458 -3.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8584 -6.1529 -3.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1179 -6.2534 -4.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0943 -5.2363 -5.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -4.9874 -4.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0583 -5.9340 -3.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9425 -7.1764 -3.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0967 -8.2949 -3.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6911 -7.0102 -1.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8363 -6.2406 -1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6276 1.4881 -3.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 2.3876 -2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4678 1.3092 -1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2356 0.7003 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0162 0.0753 -3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8927 -1.3794 -2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6383 -2.3324 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3628 -0.0313 0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5380 -1.7126 0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6426 -0.3236 2.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2119 -2.5882 1.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0622 0.2946 1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3819 1.7218 0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6640 2.3986 0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2796 3.8589 -0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2870 4.7016 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8897 5.7770 0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1508 5.0788 -2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9179 5.0115 -3.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0692 5.6939 -2.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8213 4.9824 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7180 3.3240 -3.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0765 1.7812 -2.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5187 2.6968 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4005 3.9505 -0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1392 0.8322 -0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2235 1.3406 1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3944 4.2898 1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1485 3.5507 2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6150 3.1033 3.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0982 3.6337 2.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6833 7.4172 4.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0237 5.8385 6.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6889 6.3541 6.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9116 8.2380 7.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2872 7.7645 4.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9632 6.8258 2.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5227 4.4879 4.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2334 3.5676 3.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1139 5.5208 3.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3264 4.7775 1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7585 3.4769 4.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9120 2.4777 3.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4622 3.7125 1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2508 4.4194 2.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9065 2.3301 3.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9547 1.4295 2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3486 3.3403 2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5263 2.5847 0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0908 1.2604 2.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6295 1.3806 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6641 0.0984 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1718 -0.1604 2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7871 -1.1553 0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2408 -1.3687 2.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7878 -3.3822 1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2939 -2.6962 1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2439 -2.2324 -0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7404 -1.5915 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3036 -4.5998 -0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8634 -3.7105 0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4391 -2.7122 -1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8865 -3.5095 -2.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0283 -5.7103 -2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5808 -5.1180 -1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3765 -4.7925 -4.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9468 -3.9633 -3.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -6.9377 -3.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2834 -6.4246 -2.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 -7.2407 -5.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9731 -5.9847 -5.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3451 -5.4802 -6.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6541 -4.2712 -5.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5957 -4.0912 -4.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6533 -4.4050 -3.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9785 -5.3619 -3.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5622 -6.2279 -4.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0101 -7.6281 -3.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1828 -8.3690 -4.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5286 -9.2908 -3.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0669 -8.3183 -3.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7452 -8.0438 -1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7129 -6.6128 -1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7123 -5.1410 -1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7683 -6.5814 -1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9372 -6.5874 -0.0303 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 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 53 55 1 0 55 56 1 0 1 57 1 0 1 58 1 0 1 59 1 0 2 60 1 0 2 61 1 0 3 62 1 0 4 63 1 0 5 64 1 0 5 65 1 0 6 66 1 0 7 67 1 0 8 68 1 0 9 69 1 0 10 70 1 0 11 71 1 0 12 72 1 0 12 73 1 0 13 74 1 0 14 75 1 0 15 76 1 0 15 77 1 0 16 78 1 0 17 79 1 0 18 80 1 0 18 81 1 0 19 82 1 0 20 83 1 0 21 84 1 0 21 85 1 0 22 86 1 0 22 87 1 0 26 88 1 1 27 89 1 0 27 90 1 0 28 91 1 0 29 92 1 0 29 93 1 0 33 94 1 0 33 95 1 0 34 96 1 0 34 97 1 0 35 98 1 0 35 99 1 0 36100 1 0 36101 1 0 37102 1 0 37103 1 0 38104 1 0 38105 1 0 39106 1 0 39107 1 0 40108 1 0 40109 1 0 41110 1 0 41111 1 0 42112 1 0 42113 1 0 43114 1 0 43115 1 0 44116 1 0 44117 1 0 45118 1 0 45119 1 0 46120 1 0 46121 1 0 47122 1 0 47123 1 0 48124 1 0 48125 1 0 49126 1 0 49127 1 0 50128 1 0 50129 1 0 51130 1 0 51131 1 0 52132 1 0 52133 1 0 53134 1 0 54135 1 0 54136 1 0 54137 1 0 55138 1 0 55139 1 0 56140 1 0 56141 1 0 56142 1 0 M END 3D SDF for HMDB0298266 (DG(a-25:0/22:6(4Z,7Z,10Z,13E,15E,19Z)-OH(17)/0:0))DG(a-25:0/22:6(4Z,7Z,10Z,13E,15E,19Z)-OH(17)/0:0) Mrv1652309192116542D 56 55 0 0 1 0 999 V2000 24.1444 -6.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1832 -7.0352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.2217 -6.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1443 -5.3701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2603 -7.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1828 -8.1454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5458 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5458 -5.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8317 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1176 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4035 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6894 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9753 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2612 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5471 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8329 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1188 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4047 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6906 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9764 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2623 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5482 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8341 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1200 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4059 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6918 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9777 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2635 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5494 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8353 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8353 -7.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1212 -7.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4684 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4684 -9.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7543 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0402 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3260 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5010 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7869 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0728 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2478 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5337 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8196 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9946 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2805 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5664 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8523 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1381 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4240 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7099 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7099 -7.3734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9958 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2817 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4567 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7426 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0285 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 6 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 33 1 0 0 0 0 7 5 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 M END > <DATABASE_ID> HMDB0298266 > <DATABASE_NAME> hmdb > <SMILES> CC\C=C/CC(O)\C=C\C=C\C\C=C/C\C=C/C\C=C/CCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC > <INCHI_IDENTIFIER> InChI=1S/C50H86O6/c1-4-6-34-40-47(52)41-36-31-27-23-19-15-13-17-21-25-29-33-38-43-50(54)56-48(44-51)45-55-49(53)42-37-32-28-24-20-16-12-10-8-7-9-11-14-18-22-26-30-35-39-46(3)5-2/h6,15,17,19,21,27,29,31,33-34,36,41,46-48,51-52H,4-5,7-14,16,18,20,22-26,28,30,32,35,37-40,42-45H2,1-3H3/b19-15-,21-17-,31-27+,33-29-,34-6-,41-36+/t46?,47?,48-/m0/s1 > <INCHI_KEY> RBXSVVINPGPYLE-ZOEIHYJISA-N > <FORMULA> C50H86O6 > <MOLECULAR_WEIGHT> 783.232 > <EXACT_MASS> 782.642440489 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 142 > <JCHEM_AVERAGE_POLARIZABILITY> 99.27375599713741 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-3-hydroxy-2-{[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy}propyl 22-methyltetracosanoate > <ALOGPS_LOGP> 10.39 > <JCHEM_LOGP> 15.111733181333332 > <ALOGPS_LOGS> -7.58 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 17.720826441407528 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.577783786931047 > <JCHEM_PKA_STRONGEST_BASIC> -1.608707347158286 > <JCHEM_POLAR_SURFACE_AREA> 93.06 > <JCHEM_REFRACTIVITY> 244.87660000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 42 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.07e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-3-hydroxy-2-{[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy}propyl 22-methyltetracosanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0298266 (DG(a-25:0/22:6(4Z,7Z,10Z,13E,15E,19Z)-OH(17)/0:0))HMDB0298266 RDKit 3D DG(a-25:0/22:6(4Z,7Z,10Z,13E,15E,19Z)-OH(17)/0:0) 142141 0 0 0 0 0 0 0 0999 V2000 -0.5113 1.4370 -2.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4772 0.3280 -2.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2240 -0.8953 -1.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0696 -1.4199 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7755 -0.9228 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0617 -0.6236 1.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7039 -1.7884 2.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0205 0.4455 1.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6448 1.5648 0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6627 2.6058 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3472 3.7221 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2559 4.8647 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1666 4.9669 -1.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1538 4.9380 -2.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6091 4.8212 -2.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0639 3.5555 -2.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8282 2.7202 -2.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3744 2.8909 -0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9896 1.9200 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4777 2.1621 1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2087 3.5224 1.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0329 3.7811 3.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6727 5.1732 3.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3297 6.1876 3.1187 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5456 5.3524 4.2138 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0321 6.5541 4.6906 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7987 6.5952 6.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2782 7.8425 6.5462 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7205 6.7896 3.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8675 5.7057 4.1671 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6238 5.6510 3.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2449 6.5895 2.7957 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2889 4.4945 3.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5531 4.6278 2.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4356 3.4323 3.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6866 3.5288 2.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5794 2.3204 2.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7927 2.4402 1.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7269 1.2500 1.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0338 -0.0301 1.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8879 -1.2542 1.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0998 -2.5067 1.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4958 -2.4261 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7073 -3.6900 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0694 -3.6179 -1.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2897 -4.8595 -2.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 -4.8458 -3.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8584 -6.1529 -3.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1179 -6.2534 -4.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0943 -5.2363 -5.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -4.9874 -4.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0583 -5.9340 -3.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9425 -7.1764 -3.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0967 -8.2949 -3.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6911 -7.0102 -1.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8363 -6.2406 -1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6276 1.4881 -3.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 2.3876 -2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4678 1.3092 -1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2356 0.7003 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0162 0.0753 -3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8927 -1.3794 -2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6383 -2.3324 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3628 -0.0313 0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5380 -1.7126 0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6426 -0.3236 2.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2119 -2.5882 1.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0622 0.2946 1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3819 1.7218 0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6640 2.3986 0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2796 3.8589 -0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2870 4.7016 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8897 5.7770 0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1508 5.0788 -2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9179 5.0115 -3.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0692 5.6939 -2.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8213 4.9824 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7180 3.3240 -3.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0765 1.7812 -2.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5187 2.6968 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4005 3.9505 -0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1392 0.8322 -0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2235 1.3406 1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3944 4.2898 1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1485 3.5507 2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6150 3.1033 3.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0982 3.6337 2.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6833 7.4172 4.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0237 5.8385 6.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6889 6.3541 6.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9116 8.2380 7.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2872 7.7645 4.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9632 6.8258 2.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5227 4.4879 4.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2334 3.5676 3.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1139 5.5208 3.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3264 4.7775 1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7585 3.4769 4.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9120 2.4777 3.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4622 3.7125 1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2508 4.4194 2.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9065 2.3301 3.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9547 1.4295 2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3486 3.3403 2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5263 2.5847 0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0908 1.2604 2.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6295 1.3806 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6641 0.0984 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1718 -0.1604 2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7871 -1.1553 0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2408 -1.3687 2.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7878 -3.3822 1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2939 -2.6962 1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2439 -2.2324 -0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7404 -1.5915 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3036 -4.5998 -0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8634 -3.7105 0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4391 -2.7122 -1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8865 -3.5095 -2.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0283 -5.7103 -2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5808 -5.1180 -1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3765 -4.7925 -4.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9468 -3.9633 -3.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -6.9377 -3.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2834 -6.4246 -2.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 -7.2407 -5.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9731 -5.9847 -5.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3451 -5.4802 -6.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6541 -4.2712 -5.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5957 -4.0912 -4.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6533 -4.4050 -3.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9785 -5.3619 -3.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5622 -6.2279 -4.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0101 -7.6281 -3.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1828 -8.3690 -4.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5286 -9.2908 -3.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0669 -8.3183 -3.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7452 -8.0438 -1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7129 -6.6128 -1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7123 -5.1410 -1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7683 -6.5814 -1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9372 -6.5874 -0.0303 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 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 53 55 1 0 55 56 1 0 1 57 1 0 1 58 1 0 1 59 1 0 2 60 1 0 2 61 1 0 3 62 1 0 4 63 1 0 5 64 1 0 5 65 1 0 6 66 1 0 7 67 1 0 8 68 1 0 9 69 1 0 10 70 1 0 11 71 1 0 12 72 1 0 12 73 1 0 13 74 1 0 14 75 1 0 15 76 1 0 15 77 1 0 16 78 1 0 17 79 1 0 18 80 1 0 18 81 1 0 19 82 1 0 20 83 1 0 21 84 1 0 21 85 1 0 22 86 1 0 22 87 1 0 26 88 1 1 27 89 1 0 27 90 1 0 28 91 1 0 29 92 1 0 29 93 1 0 33 94 1 0 33 95 1 0 34 96 1 0 34 97 1 0 35 98 1 0 35 99 1 0 36100 1 0 36101 1 0 37102 1 0 37103 1 0 38104 1 0 38105 1 0 39106 1 0 39107 1 0 40108 1 0 40109 1 0 41110 1 0 41111 1 0 42112 1 0 42113 1 0 43114 1 0 43115 1 0 44116 1 0 44117 1 0 45118 1 0 45119 1 0 46120 1 0 46121 1 0 47122 1 0 47123 1 0 48124 1 0 48125 1 0 49126 1 0 49127 1 0 50128 1 0 50129 1 0 51130 1 0 51131 1 0 52132 1 0 52133 1 0 53134 1 0 54135 1 0 54136 1 0 54137 1 0 55138 1 0 55139 1 0 56140 1 0 56141 1 0 56142 1 0 M END PDB for HMDB0298266 (DG(a-25:0/22:6(4Z,7Z,10Z,13E,15E,19Z)-OH(17)/0:0))HEADER PROTEIN 19-SEP-21 NONE TITLE NULL COMPND MOLECULE: DG(a-25:0/22:6(4Z,7Z,10Z,13E,15E,19Z)-OH(17)/0:0) SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-SEP-21 0 HETATM 1 C UNK 0 45.070 -12.096 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 43.275 -13.132 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 41.481 -12.097 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 45.069 -10.024 0.000 0.00 0.00 O+0 HETATM 5 O UNK 0 39.686 -13.132 0.000 0.00 0.00 O+0 HETATM 6 O UNK 0 43.275 -15.205 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 38.352 -12.362 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 38.352 -10.922 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 37.019 -13.133 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 35.686 -12.362 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 34.353 -13.133 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 33.020 -12.362 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 31.687 -13.133 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 30.354 -12.362 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 29.021 -13.133 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 27.688 -12.362 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 26.355 -13.133 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 25.022 -12.362 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 23.689 -13.133 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 22.356 -12.362 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 21.023 -13.133 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 19.690 -12.362 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 18.357 -13.133 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 17.024 -12.362 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 15.691 -13.133 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 14.358 -12.362 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 13.025 -13.133 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 11.692 -12.362 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 10.359 -13.133 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 9.026 -12.362 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 9.026 -13.902 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 7.693 -13.131 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 41.941 -15.975 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 41.941 -17.415 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 40.608 -15.204 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 39.275 -15.975 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 37.942 -15.204 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 36.402 -15.204 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 35.069 -15.975 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 33.736 -15.204 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 32.196 -15.204 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 30.863 -15.975 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 29.530 -15.204 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 27.990 -15.204 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 26.657 -15.975 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 25.324 -15.204 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 23.991 -15.975 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 22.658 -15.204 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 21.325 -15.975 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 19.992 -15.204 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 19.992 -13.764 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 18.659 -15.975 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 17.326 -15.204 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 15.786 -15.204 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 14.453 -15.975 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 13.120 -15.204 0.000 0.00 0.00 C+0 CONECT 1 2 4 CONECT 2 1 6 3 CONECT 3 2 5 CONECT 4 1 CONECT 5 3 7 CONECT 6 2 33 CONECT 7 5 8 9 CONECT 8 7 CONECT 9 7 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 CONECT 32 31 CONECT 33 6 34 35 CONECT 34 33 CONECT 35 33 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 MASTER 0 0 0 0 0 0 0 0 56 0 110 0 END 3D PDB for HMDB0298266 (DG(a-25:0/22:6(4Z,7Z,10Z,13E,15E,19Z)-OH(17)/0:0))COMPND HMDB0298266 HETATM 1 C1 UNL 1 -0.511 1.437 -2.433 1.00 0.00 C HETATM 2 C2 UNL 1 0.477 0.328 -2.058 1.00 0.00 C HETATM 3 C3 UNL 1 -0.224 -0.895 -1.650 1.00 0.00 C HETATM 4 C4 UNL 1 -0.070 -1.420 -0.460 1.00 0.00 C HETATM 5 C5 UNL 1 0.776 -0.923 0.626 1.00 0.00 C HETATM 6 C6 UNL 1 -0.062 -0.624 1.864 1.00 0.00 C HETATM 7 O1 UNL 1 -0.704 -1.788 2.293 1.00 0.00 O HETATM 8 C7 UNL 1 -1.021 0.445 1.535 1.00 0.00 C HETATM 9 C8 UNL 1 -0.645 1.565 0.967 1.00 0.00 C HETATM 10 C9 UNL 1 -1.663 2.606 0.662 1.00 0.00 C HETATM 11 C10 UNL 1 -1.347 3.722 0.100 1.00 0.00 C HETATM 12 C11 UNL 1 -2.256 4.865 -0.266 1.00 0.00 C HETATM 13 C12 UNL 1 -2.167 4.967 -1.753 1.00 0.00 C HETATM 14 C13 UNL 1 -3.154 4.938 -2.563 1.00 0.00 C HETATM 15 C14 UNL 1 -4.609 4.821 -2.321 1.00 0.00 C HETATM 16 C15 UNL 1 -5.064 3.556 -2.879 1.00 0.00 C HETATM 17 C16 UNL 1 -5.828 2.720 -2.247 1.00 0.00 C HETATM 18 C17 UNL 1 -6.374 2.891 -0.921 1.00 0.00 C HETATM 19 C18 UNL 1 -5.990 1.920 0.105 1.00 0.00 C HETATM 20 C19 UNL 1 -5.478 2.162 1.281 1.00 0.00 C HETATM 21 C20 UNL 1 -5.209 3.522 1.765 1.00 0.00 C HETATM 22 C21 UNL 1 -6.033 3.781 3.048 1.00 0.00 C HETATM 23 C22 UNL 1 -5.673 5.173 3.444 1.00 0.00 C HETATM 24 O2 UNL 1 -6.330 6.188 3.119 1.00 0.00 O HETATM 25 O3 UNL 1 -4.546 5.352 4.214 1.00 0.00 O HETATM 26 C23 UNL 1 -4.032 6.554 4.691 1.00 0.00 C HETATM 27 C24 UNL 1 -3.799 6.595 6.174 1.00 0.00 C HETATM 28 O4 UNL 1 -3.278 7.843 6.546 1.00 0.00 O HETATM 29 C25 UNL 1 -2.721 6.790 3.923 1.00 0.00 C HETATM 30 O5 UNL 1 -1.867 5.706 4.167 1.00 0.00 O HETATM 31 C26 UNL 1 -0.624 5.651 3.570 1.00 0.00 C HETATM 32 O6 UNL 1 -0.245 6.590 2.796 1.00 0.00 O HETATM 33 C27 UNL 1 0.289 4.494 3.818 1.00 0.00 C HETATM 34 C28 UNL 1 1.553 4.628 2.980 1.00 0.00 C HETATM 35 C29 UNL 1 2.436 3.432 3.236 1.00 0.00 C HETATM 36 C30 UNL 1 3.687 3.529 2.387 1.00 0.00 C HETATM 37 C31 UNL 1 4.579 2.320 2.600 1.00 0.00 C HETATM 38 C32 UNL 1 5.793 2.440 1.717 1.00 0.00 C HETATM 39 C33 UNL 1 6.727 1.250 1.854 1.00 0.00 C HETATM 40 C34 UNL 1 6.034 -0.030 1.503 1.00 0.00 C HETATM 41 C35 UNL 1 6.888 -1.254 1.573 1.00 0.00 C HETATM 42 C36 UNL 1 6.100 -2.507 1.234 1.00 0.00 C HETATM 43 C37 UNL 1 5.496 -2.426 -0.153 1.00 0.00 C HETATM 44 C38 UNL 1 4.707 -3.690 -0.455 1.00 0.00 C HETATM 45 C39 UNL 1 4.069 -3.618 -1.827 1.00 0.00 C HETATM 46 C40 UNL 1 3.290 -4.860 -2.125 1.00 0.00 C HETATM 47 C41 UNL 1 2.605 -4.846 -3.471 1.00 0.00 C HETATM 48 C42 UNL 1 1.858 -6.153 -3.628 1.00 0.00 C HETATM 49 C43 UNL 1 1.118 -6.253 -4.936 1.00 0.00 C HETATM 50 C44 UNL 1 0.094 -5.236 -5.187 1.00 0.00 C HETATM 51 C45 UNL 1 -1.032 -4.987 -4.294 1.00 0.00 C HETATM 52 C46 UNL 1 -2.058 -5.934 -3.953 1.00 0.00 C HETATM 53 C47 UNL 1 -1.942 -7.176 -3.223 1.00 0.00 C HETATM 54 C48 UNL 1 -1.097 -8.295 -3.725 1.00 0.00 C HETATM 55 C49 UNL 1 -1.691 -7.010 -1.722 1.00 0.00 C HETATM 56 C50 UNL 1 -2.836 -6.241 -1.102 1.00 0.00 C HETATM 57 H1 UNL 1 -0.628 1.488 -3.531 1.00 0.00 H HETATM 58 H2 UNL 1 -0.058 2.388 -2.110 1.00 0.00 H HETATM 59 H3 UNL 1 -1.468 1.309 -1.910 1.00 0.00 H HETATM 60 H4 UNL 1 1.236 0.700 -1.382 1.00 0.00 H HETATM 61 H5 UNL 1 1.016 0.075 -3.012 1.00 0.00 H HETATM 62 H6 UNL 1 -0.893 -1.379 -2.363 1.00 0.00 H HETATM 63 H7 UNL 1 -0.638 -2.332 -0.256 1.00 0.00 H HETATM 64 H8 UNL 1 1.363 -0.031 0.436 1.00 0.00 H HETATM 65 H9 UNL 1 1.538 -1.713 0.926 1.00 0.00 H HETATM 66 H10 UNL 1 0.643 -0.324 2.662 1.00 0.00 H HETATM 67 H11 UNL 1 -0.212 -2.588 1.976 1.00 0.00 H HETATM 68 H12 UNL 1 -2.062 0.295 1.771 1.00 0.00 H HETATM 69 H13 UNL 1 0.382 1.722 0.731 1.00 0.00 H HETATM 70 H14 UNL 1 -2.664 2.399 0.904 1.00 0.00 H HETATM 71 H15 UNL 1 -0.280 3.859 -0.143 1.00 0.00 H HETATM 72 H16 UNL 1 -3.287 4.702 0.015 1.00 0.00 H HETATM 73 H17 UNL 1 -1.890 5.777 0.216 1.00 0.00 H HETATM 74 H18 UNL 1 -1.151 5.079 -2.206 1.00 0.00 H HETATM 75 H19 UNL 1 -2.918 5.012 -3.674 1.00 0.00 H HETATM 76 H20 UNL 1 -5.069 5.694 -2.874 1.00 0.00 H HETATM 77 H21 UNL 1 -4.821 4.982 -1.255 1.00 0.00 H HETATM 78 H22 UNL 1 -4.718 3.324 -3.904 1.00 0.00 H HETATM 79 H23 UNL 1 -6.076 1.781 -2.801 1.00 0.00 H HETATM 80 H24 UNL 1 -7.519 2.697 -1.052 1.00 0.00 H HETATM 81 H25 UNL 1 -6.400 3.951 -0.571 1.00 0.00 H HETATM 82 H26 UNL 1 -6.139 0.832 -0.113 1.00 0.00 H HETATM 83 H27 UNL 1 -5.223 1.341 1.971 1.00 0.00 H HETATM 84 H28 UNL 1 -5.394 4.290 1.029 1.00 0.00 H HETATM 85 H29 UNL 1 -4.149 3.551 2.157 1.00 0.00 H HETATM 86 H30 UNL 1 -5.615 3.103 3.812 1.00 0.00 H HETATM 87 H31 UNL 1 -7.098 3.634 2.858 1.00 0.00 H HETATM 88 H32 UNL 1 -4.683 7.417 4.381 1.00 0.00 H HETATM 89 H33 UNL 1 -3.024 5.838 6.429 1.00 0.00 H HETATM 90 H34 UNL 1 -4.689 6.354 6.752 1.00 0.00 H HETATM 91 H35 UNL 1 -3.912 8.238 7.219 1.00 0.00 H HETATM 92 H36 UNL 1 -2.287 7.764 4.239 1.00 0.00 H HETATM 93 H37 UNL 1 -2.963 6.826 2.842 1.00 0.00 H HETATM 94 H38 UNL 1 0.523 4.488 4.892 1.00 0.00 H HETATM 95 H39 UNL 1 -0.233 3.568 3.572 1.00 0.00 H HETATM 96 H40 UNL 1 2.114 5.521 3.362 1.00 0.00 H HETATM 97 H41 UNL 1 1.326 4.778 1.925 1.00 0.00 H HETATM 98 H42 UNL 1 2.758 3.477 4.298 1.00 0.00 H HETATM 99 H43 UNL 1 1.912 2.478 3.105 1.00 0.00 H HETATM 100 H44 UNL 1 3.462 3.713 1.315 1.00 0.00 H HETATM 101 H45 UNL 1 4.251 4.419 2.736 1.00 0.00 H HETATM 102 H46 UNL 1 4.907 2.330 3.648 1.00 0.00 H HETATM 103 H47 UNL 1 3.955 1.430 2.396 1.00 0.00 H HETATM 104 H48 UNL 1 6.349 3.340 2.040 1.00 0.00 H HETATM 105 H49 UNL 1 5.526 2.585 0.651 1.00 0.00 H HETATM 106 H50 UNL 1 7.091 1.260 2.919 1.00 0.00 H HETATM 107 H51 UNL 1 7.630 1.381 1.226 1.00 0.00 H HETATM 108 H52 UNL 1 5.664 0.098 0.451 1.00 0.00 H HETATM 109 H53 UNL 1 5.172 -0.160 2.203 1.00 0.00 H HETATM 110 H54 UNL 1 7.787 -1.155 0.947 1.00 0.00 H HETATM 111 H55 UNL 1 7.241 -1.369 2.628 1.00 0.00 H HETATM 112 H56 UNL 1 6.788 -3.382 1.234 1.00 0.00 H HETATM 113 H57 UNL 1 5.294 -2.696 1.957 1.00 0.00 H HETATM 114 H58 UNL 1 6.244 -2.232 -0.934 1.00 0.00 H HETATM 115 H59 UNL 1 4.740 -1.592 -0.180 1.00 0.00 H HETATM 116 H60 UNL 1 5.304 -4.600 -0.342 1.00 0.00 H HETATM 117 H61 UNL 1 3.863 -3.711 0.290 1.00 0.00 H HETATM 118 H62 UNL 1 3.439 -2.712 -1.918 1.00 0.00 H HETATM 119 H63 UNL 1 4.886 -3.509 -2.568 1.00 0.00 H HETATM 120 H64 UNL 1 4.028 -5.710 -2.163 1.00 0.00 H HETATM 121 H65 UNL 1 2.581 -5.118 -1.322 1.00 0.00 H HETATM 122 H66 UNL 1 3.377 -4.793 -4.266 1.00 0.00 H HETATM 123 H67 UNL 1 1.947 -3.963 -3.604 1.00 0.00 H HETATM 124 H68 UNL 1 2.672 -6.938 -3.697 1.00 0.00 H HETATM 125 H69 UNL 1 1.283 -6.425 -2.745 1.00 0.00 H HETATM 126 H70 UNL 1 0.833 -7.241 -5.258 1.00 0.00 H HETATM 127 H71 UNL 1 1.973 -5.985 -5.704 1.00 0.00 H HETATM 128 H72 UNL 1 -0.345 -5.480 -6.216 1.00 0.00 H HETATM 129 H73 UNL 1 0.654 -4.271 -5.437 1.00 0.00 H HETATM 130 H74 UNL 1 -1.596 -4.091 -4.794 1.00 0.00 H HETATM 131 H75 UNL 1 -0.653 -4.405 -3.364 1.00 0.00 H HETATM 132 H76 UNL 1 -2.979 -5.362 -3.510 1.00 0.00 H HETATM 133 H77 UNL 1 -2.562 -6.228 -4.970 1.00 0.00 H HETATM 134 H78 UNL 1 -3.010 -7.628 -3.213 1.00 0.00 H HETATM 135 H79 UNL 1 -1.183 -8.369 -4.834 1.00 0.00 H HETATM 136 H80 UNL 1 -1.529 -9.291 -3.378 1.00 0.00 H HETATM 137 H81 UNL 1 -0.067 -8.318 -3.338 1.00 0.00 H HETATM 138 H82 UNL 1 -1.745 -8.044 -1.304 1.00 0.00 H HETATM 139 H83 UNL 1 -0.713 -6.613 -1.475 1.00 0.00 H HETATM 140 H84 UNL 1 -2.712 -5.141 -1.162 1.00 0.00 H HETATM 141 H85 UNL 1 -3.768 -6.581 -1.600 1.00 0.00 H HETATM 142 H86 UNL 1 -2.937 -6.587 -0.030 1.00 0.00 H CONECT 1 2 57 58 59 CONECT 2 3 60 61 CONECT 3 4 4 62 CONECT 4 5 63 CONECT 5 6 64 65 CONECT 6 7 8 66 CONECT 7 67 CONECT 8 9 9 68 CONECT 9 10 69 CONECT 10 11 11 70 CONECT 11 12 71 CONECT 12 13 72 73 CONECT 13 14 14 74 CONECT 14 15 75 CONECT 15 16 76 77 CONECT 16 17 17 78 CONECT 17 18 79 CONECT 18 19 80 81 CONECT 19 20 20 82 CONECT 20 21 83 CONECT 21 22 84 85 CONECT 22 23 86 87 CONECT 23 24 24 25 CONECT 25 26 CONECT 26 27 29 88 CONECT 27 28 89 90 CONECT 28 91 CONECT 29 30 92 93 CONECT 30 31 CONECT 31 32 32 33 CONECT 33 34 94 95 CONECT 34 35 96 97 CONECT 35 36 98 99 CONECT 36 37 100 101 CONECT 37 38 102 103 CONECT 38 39 104 105 CONECT 39 40 106 107 CONECT 40 41 108 109 CONECT 41 42 110 111 CONECT 42 43 112 113 CONECT 43 44 114 115 CONECT 44 45 116 117 CONECT 45 46 118 119 CONECT 46 47 120 121 CONECT 47 48 122 123 CONECT 48 49 124 125 CONECT 49 50 126 127 CONECT 50 51 128 129 CONECT 51 52 130 131 CONECT 52 53 132 133 CONECT 53 54 55 134 CONECT 54 135 136 137 CONECT 55 56 138 139 CONECT 56 140 141 142 END SMILES for HMDB0298266 (DG(a-25:0/22:6(4Z,7Z,10Z,13E,15E,19Z)-OH(17)/0:0))CC\C=C/CC(O)\C=C\C=C\C\C=C/C\C=C/C\C=C/CCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC INCHI for HMDB0298266 (DG(a-25:0/22:6(4Z,7Z,10Z,13E,15E,19Z)-OH(17)/0:0))InChI=1S/C50H86O6/c1-4-6-34-40-47(52)41-36-31-27-23-19-15-13-17-21-25-29-33-38-43-50(54)56-48(44-51)45-55-49(53)42-37-32-28-24-20-16-12-10-8-7-9-11-14-18-22-26-30-35-39-46(3)5-2/h6,15,17,19,21,27,29,31,33-34,36,41,46-48,51-52H,4-5,7-14,16,18,20,22-26,28,30,32,35,37-40,42-45H2,1-3H3/b19-15-,21-17-,31-27+,33-29-,34-6-,41-36+/t46?,47?,48-/m0/s1 3D Structure for HMDB0298266 (DG(a-25:0/22:6(4Z,7Z,10Z,13E,15E,19Z)-OH(17)/0:0)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C50H86O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 783.232 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 782.642440489 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-3-hydroxy-2-{[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy}propyl 22-methyltetracosanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-3-hydroxy-2-{[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy}propyl 22-methyltetracosanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC\C=C/CC(O)\C=C\C=C\C\C=C/C\C=C/C\C=C/CCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C50H86O6/c1-4-6-34-40-47(52)41-36-31-27-23-19-15-13-17-21-25-29-33-38-43-50(54)56-48(44-51)45-55-49(53)42-37-32-28-24-20-16-12-10-8-7-9-11-14-18-22-26-30-35-39-46(3)5-2/h6,15,17,19,21,27,29,31,33-34,36,41,46-48,51-52H,4-5,7-14,16,18,20,22-26,28,30,32,35,37-40,42-45H2,1-3H3/b19-15-,21-17-,31-27+,33-29-,34-6-,41-36+/t46?,47?,48-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | RBXSVVINPGPYLE-ZOEIHYJISA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | Not Available |
Only showing the first 10 proteins. There are 132 proteins in total.
Enzymes
- General function:
- Involved in diacylglycerol kinase activity
- Specific function:
- Phosphorylates diacylglycerol (DAG) to generate phosphatidic acid (PA). May regulate the activity of protein kinase C by controlling the balance between these two signaling lipids. Activated in the nucleus in response to alpha-thrombin and nerve growth factor. May be involved in cAMP- induced activation of NR5A1 and subsequent steroidogenic gene transcription by delivering PA as ligand for NR5A1. Acts synergistically with NR5A1 on CYP17 transcriptional activity
- Gene Name:
- DGKQ
- Uniprot ID:
- P52824
- Molecular weight:
- 101154.0
- General function:
- Involved in catalytic activity
- Specific function:
- Not Available
- Gene Name:
- PNLIP
- Uniprot ID:
- P16233
- Molecular weight:
- 51156.48
- General function:
- Involved in calcium ion binding
- Specific function:
- The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
- Gene Name:
- PLCB1
- Uniprot ID:
- Q9NQ66
- Molecular weight:
- 138565.805
- General function:
- Involved in calcium ion binding
- Specific function:
- The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes. This form has a role in retina signal transduction.
- Gene Name:
- PLCB4
- Uniprot ID:
- Q15147
- Molecular weight:
- 136105.065
- General function:
- Involved in calcium ion binding
- Specific function:
- The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
- Gene Name:
- PLCB2
- Uniprot ID:
- Q00722
- Molecular weight:
- 134023.21
- General function:
- Involved in diacylglycerol kinase activity
- Specific function:
- Reverses the normal flow of glycerolipid biosynthesis by phosphorylating diacylglycerol back to phosphatidic acid
- Gene Name:
- DGKG
- Uniprot ID:
- P49619
- Molecular weight:
- 89095.3
- General function:
- Involved in catalytic activity
- Specific function:
- Hepatic lipase has the capacity to catalyze hydrolysis of phospholipids, mono-, di-, and triglycerides, and acyl-CoA thioesters. It is an important enzyme in HDL metabolism. Hepatic lipase binds heparin.
- Gene Name:
- LIPC
- Uniprot ID:
- P11150
- Molecular weight:
- 55914.1
- General function:
- Involved in lipid metabolic process
- Specific function:
- Crucial for the intracellular hydrolysis of cholesteryl esters and triglycerides that have been internalized via receptor-mediated endocytosis of lipoprotein particles. Important in mediating the effect of LDL (low density lipoprotein) uptake on suppression of hydroxymethylglutaryl-CoA reductase and activation of endogenous cellular cholesteryl ester formation.
- Gene Name:
- LIPA
- Uniprot ID:
- P38571
- Molecular weight:
- 45418.71
- General function:
- Involved in calcium ion binding
- Specific function:
- The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
- Gene Name:
- PLCB3
- Uniprot ID:
- Q01970
- Molecular weight:
- 138797.725
- General function:
- Involved in catalytic activity
- Specific function:
- May function as inhibitor of dietary triglyceride digestion. Lacks detectable lipase activity towards triglycerides, diglycerides, phosphatidylcholine, galactolipids or cholesterol esters (in vitro) (By similarity).
- Gene Name:
- PNLIPRP1
- Uniprot ID:
- P54315
- Molecular weight:
- Not Available
Transporters
- General function:
- Lipid transport and metabolism
- Specific function:
- Involved in translocation of long-chain fatty acids (LFCA) across the plasma membrane. The LFCA import appears to be hormone-regulated in a tissue-specific manner. In adipocytes, but not myocytes, insulin induces a rapid translocation of FATP1 from intracellular compartments to the plasma membrane, paralleled by increased LFCA uptake. May act directly as a bona fide transporter, or alternatively, in a cytoplasmic or membrane- associated multimeric protein complex to trap and draw fatty acids towards accumulation. Plays a pivotal role in regulating available LFCA substrates from exogenous sources in tissues undergoing high levels of beta-oxidation or triglyceride synthesis. May be involved in regulation of cholesterol metabolism. Has acyl-CoA ligase activity for long-chain and very-long-chain fatty acids
- Gene Name:
- SLC27A1
- Uniprot ID:
- Q6PCB7
- Molecular weight:
- 71107.5
Only showing the first 10 proteins. There are 132 proteins in total.