Showing metabocard for DG(a-25:0/0:0/20:4(6Z,8E,10E,14Z)-2OH(5S,12R)) (HMDB0298176)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Predicted | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2021-09-19 14:14:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-11-30 20:10:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0298176 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | DG(a-25:0/0:0/20:4(6Z,8E,10E,14Z)-2OH(5S,12R)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | DG(a-25:0/0:0/20:4(6Z,8E,10E,14Z)-2OH(5S,12R)) 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. It is involved in the phospholipid metabolic pathway. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0298176 (DG(a-25:0/0:0/20:4(6Z,8E,10E,14Z)-2OH(5S,12R)))DG(a-25:0/0:0/20:4(6Z,8E,10E,14Z)-2OH(5S,12R)) Mrv1652309192116152D 55 54 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 23.4298 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4298 -4.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7157 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0016 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2875 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5734 -4.9576 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.5734 -4.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8592 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0343 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3201 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6060 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8919 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1778 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4636 -4.9576 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.4636 -4.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7495 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0354 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2104 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4963 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7822 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0681 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3540 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6399 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 6 1 6 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 4 33 1 0 0 0 0 5 3 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 1 0 0 0 0 38 39 1 1 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 1 1 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 M END 3D MOL for HMDB0298176 (DG(a-25:0/0:0/20:4(6Z,8E,10E,14Z)-2OH(5S,12R)))HMDB0298176 RDKit 3D DG(a-25:0/0:0/20:4(6Z,8E,10E,14Z)-2OH(5S,12R)) 141140 0 0 0 0 0 0 0 0999 V2000 -3.3495 10.4579 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1074 10.6292 -0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9987 9.5246 -1.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8920 8.1591 -1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6494 8.0678 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6525 6.7141 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6911 6.4999 1.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7353 7.5454 2.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5203 7.3733 3.4586 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4913 8.3673 4.4443 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5943 6.0197 4.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3753 5.0424 3.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3774 3.7283 4.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1453 2.7229 3.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0190 1.4891 4.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6946 0.4059 4.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6878 0.3857 3.2284 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8039 1.0596 3.7439 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0326 -1.0240 2.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9984 -1.2298 1.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6333 -0.7327 0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5747 0.6925 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2549 1.5984 0.8142 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6713 1.1739 -0.7504 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6097 2.5536 -1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5594 2.9058 -2.0040 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2629 2.5490 -1.6041 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8064 2.5395 -3.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5494 1.1438 -3.6195 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6636 0.6565 -4.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0164 1.5263 -5.8049 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4086 -0.7098 -5.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5151 -1.6860 -4.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9360 -1.7422 -3.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0208 -2.7380 -2.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5650 -4.1116 -2.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6876 -5.0885 -1.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1018 -6.3780 -2.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0595 -7.5091 -1.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3168 -7.2250 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8997 -6.7489 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2798 -6.5314 1.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1324 -5.9657 1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1201 -4.6234 0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4554 -3.9651 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0642 -3.7735 1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3939 -3.0480 1.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2421 -1.6532 1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4846 -0.8429 1.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6085 -1.3736 0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7474 -0.3564 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9504 -0.7030 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6019 -0.7682 -1.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6627 -1.9284 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8670 -2.1592 -0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0139 9.6612 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0294 10.2134 1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9643 11.3729 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 10.7510 -0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2285 11.5803 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9933 9.5135 -2.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2046 9.7178 -2.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8504 7.3482 -1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7602 7.9871 -0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2674 8.2722 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7369 8.8776 0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6241 5.8212 -0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6915 5.4539 1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8121 8.5759 2.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5953 7.2861 3.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4051 7.5689 2.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0368 9.1624 4.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0514 5.7918 4.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0262 5.2445 2.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6886 3.6099 5.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8049 2.8736 3.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3143 1.4103 5.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5985 -0.5092 4.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2772 0.9234 2.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 0.5388 3.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0744 -1.5997 2.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4443 -1.5228 3.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0272 -0.8393 2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1780 -2.3468 1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3050 -1.2277 -0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6058 -1.1709 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4087 3.0434 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6199 2.9245 -1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5065 4.0733 -1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9440 1.8341 -2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1001 3.1254 -4.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8547 2.8050 -3.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -0.7831 -5.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1868 -0.9998 -6.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1702 -2.7146 -4.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8036 -1.4411 -3.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1562 -0.7310 -3.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6690 -1.8987 -4.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3260 -2.3643 -1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0215 -2.7765 -2.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4790 -4.0758 -3.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1431 -4.4791 -3.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7755 -5.1923 -1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1806 -4.6919 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1285 -6.1602 -2.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7676 -6.6961 -3.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0842 -7.8119 -1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6049 -8.3783 -1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2652 -8.1774 0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 -6.4981 0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2560 -7.4313 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0038 -5.7298 -0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9104 -5.8825 1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2204 -7.5047 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7382 -6.6541 0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5877 -5.9391 2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3761 -3.9733 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 -4.7900 -0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1641 -4.6032 -0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 -3.0127 -0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3992 -3.2351 2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2646 -4.7871 2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7682 -2.9940 2.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1480 -3.6381 1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8306 -1.6624 0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4921 -1.1296 1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2898 0.2054 0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8773 -0.7124 2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3199 -1.5147 -0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9304 -2.3741 0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0008 -0.3597 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3255 0.6287 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6782 0.1583 -0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7909 -0.0305 -2.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5233 -0.4431 -2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3930 -1.7844 -2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0182 -2.8365 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0606 -1.7644 1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3396 -3.1337 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6680 -1.3996 -0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5907 -2.1349 -1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 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 52 54 1 0 54 55 1 0 1 56 1 0 1 57 1 0 1 58 1 0 2 59 1 0 2 60 1 0 3 61 1 0 3 62 1 0 4 63 1 0 4 64 1 0 5 65 1 0 5 66 1 0 6 67 1 0 7 68 1 0 8 69 1 0 8 70 1 0 9 71 1 6 10 72 1 0 11 73 1 0 12 74 1 0 13 75 1 0 14 76 1 0 15 77 1 0 16 78 1 0 17 79 1 6 18 80 1 0 19 81 1 0 19 82 1 0 20 83 1 0 20 84 1 0 21 85 1 0 21 86 1 0 25 87 1 0 25 88 1 0 26 89 1 6 27 90 1 0 28 91 1 0 28 92 1 0 32 93 1 0 32 94 1 0 33 95 1 0 33 96 1 0 34 97 1 0 34 98 1 0 35 99 1 0 35100 1 0 36101 1 0 36102 1 0 37103 1 0 37104 1 0 38105 1 0 38106 1 0 39107 1 0 39108 1 0 40109 1 0 40110 1 0 41111 1 0 41112 1 0 42113 1 0 42114 1 0 43115 1 0 43116 1 0 44117 1 0 44118 1 0 45119 1 0 45120 1 0 46121 1 0 46122 1 0 47123 1 0 47124 1 0 48125 1 0 48126 1 0 49127 1 0 49128 1 0 50129 1 0 50130 1 0 51131 1 0 51132 1 0 52133 1 0 53134 1 0 53135 1 0 53136 1 0 54137 1 0 54138 1 0 55139 1 0 55140 1 0 55141 1 0 M END 3D SDF for HMDB0298176 (DG(a-25:0/0:0/20:4(6Z,8E,10E,14Z)-2OH(5S,12R)))DG(a-25:0/0:0/20:4(6Z,8E,10E,14Z)-2OH(5S,12R)) Mrv1652309192116152D 55 54 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 23.4298 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4298 -4.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7157 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0016 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2875 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5734 -4.9576 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.5734 -4.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8592 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0343 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3201 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6060 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8919 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1778 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4636 -4.9576 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.4636 -4.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7495 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0354 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2104 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4963 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7822 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0681 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3540 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6399 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 6 1 6 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 4 33 1 0 0 0 0 5 3 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 1 0 0 0 0 38 39 1 1 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 1 1 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 M END > <DATABASE_ID> HMDB0298176 > <DATABASE_NAME> hmdb > <SMILES> CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC > <INCHI_IDENTIFIER> InChI=1S/C48H86O7/c1-4-6-7-8-24-29-35-44(49)36-30-26-27-31-37-45(50)38-33-40-48(53)55-42-46(51)41-54-47(52)39-32-25-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-28-34-43(3)5-2/h24,26-27,29-31,36-37,43-46,49-51H,4-23,25,28,32-35,38-42H2,1-3H3/b27-26+,29-24-,36-30+,37-31-/t43?,44-,45-,46-/m1/s1 > <INCHI_KEY> SWRMRJTVAAQMBG-GKTQGNQFSA-N > <FORMULA> C48H86O7 > <MOLECULAR_WEIGHT> 775.209 > <EXACT_MASS> 774.637355109 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 141 > <JCHEM_AVERAGE_POLARIZABILITY> 100.14998420877043 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-3-{[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy}-2-hydroxypropyl 22-methyltetracosanoate > <ALOGPS_LOGP> 10.04 > <JCHEM_LOGP> 13.715628097666666 > <ALOGPS_LOGS> -7.27 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 17.720820347637158 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.631221427682235 > <JCHEM_PKA_STRONGEST_BASIC> -1.2749354305382097 > <JCHEM_POLAR_SURFACE_AREA> 113.29 > <JCHEM_REFRACTIVITY> 234.95690000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 42 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.14e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-3-{[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy}-2-hydroxypropyl 22-methyltetracosanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0298176 (DG(a-25:0/0:0/20:4(6Z,8E,10E,14Z)-2OH(5S,12R)))HMDB0298176 RDKit 3D DG(a-25:0/0:0/20:4(6Z,8E,10E,14Z)-2OH(5S,12R)) 141140 0 0 0 0 0 0 0 0999 V2000 -3.3495 10.4579 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1074 10.6292 -0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9987 9.5246 -1.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8920 8.1591 -1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6494 8.0678 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6525 6.7141 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6911 6.4999 1.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7353 7.5454 2.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5203 7.3733 3.4586 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4913 8.3673 4.4443 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5943 6.0197 4.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3753 5.0424 3.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3774 3.7283 4.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1453 2.7229 3.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0190 1.4891 4.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6946 0.4059 4.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6878 0.3857 3.2284 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8039 1.0596 3.7439 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0326 -1.0240 2.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9984 -1.2298 1.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6333 -0.7327 0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5747 0.6925 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2549 1.5984 0.8142 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6713 1.1739 -0.7504 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6097 2.5536 -1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5594 2.9058 -2.0040 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2629 2.5490 -1.6041 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8064 2.5395 -3.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5494 1.1438 -3.6195 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6636 0.6565 -4.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0164 1.5263 -5.8049 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4086 -0.7098 -5.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5151 -1.6860 -4.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9360 -1.7422 -3.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0208 -2.7380 -2.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5650 -4.1116 -2.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6876 -5.0885 -1.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1018 -6.3780 -2.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0595 -7.5091 -1.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3168 -7.2250 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8997 -6.7489 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2798 -6.5314 1.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1324 -5.9657 1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1201 -4.6234 0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4554 -3.9651 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0642 -3.7735 1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3939 -3.0480 1.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2421 -1.6532 1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4846 -0.8429 1.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6085 -1.3736 0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7474 -0.3564 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9504 -0.7030 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6019 -0.7682 -1.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6627 -1.9284 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8670 -2.1592 -0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0139 9.6612 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0294 10.2134 1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9643 11.3729 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 10.7510 -0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2285 11.5803 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9933 9.5135 -2.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2046 9.7178 -2.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8504 7.3482 -1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7602 7.9871 -0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2674 8.2722 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7369 8.8776 0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6241 5.8212 -0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6915 5.4539 1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8121 8.5759 2.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5953 7.2861 3.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4051 7.5689 2.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0368 9.1624 4.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0514 5.7918 4.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0262 5.2445 2.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6886 3.6099 5.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8049 2.8736 3.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3143 1.4103 5.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5985 -0.5092 4.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2772 0.9234 2.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 0.5388 3.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0744 -1.5997 2.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4443 -1.5228 3.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0272 -0.8393 2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1780 -2.3468 1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3050 -1.2277 -0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6058 -1.1709 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4087 3.0434 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6199 2.9245 -1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5065 4.0733 -1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9440 1.8341 -2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1001 3.1254 -4.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8547 2.8050 -3.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -0.7831 -5.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1868 -0.9998 -6.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1702 -2.7146 -4.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8036 -1.4411 -3.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1562 -0.7310 -3.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6690 -1.8987 -4.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3260 -2.3643 -1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0215 -2.7765 -2.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4790 -4.0758 -3.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1431 -4.4791 -3.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7755 -5.1923 -1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1806 -4.6919 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1285 -6.1602 -2.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7676 -6.6961 -3.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0842 -7.8119 -1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6049 -8.3783 -1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2652 -8.1774 0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 -6.4981 0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2560 -7.4313 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0038 -5.7298 -0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9104 -5.8825 1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2204 -7.5047 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7382 -6.6541 0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5877 -5.9391 2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3761 -3.9733 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 -4.7900 -0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1641 -4.6032 -0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 -3.0127 -0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3992 -3.2351 2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2646 -4.7871 2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7682 -2.9940 2.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1480 -3.6381 1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8306 -1.6624 0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4921 -1.1296 1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2898 0.2054 0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8773 -0.7124 2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3199 -1.5147 -0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9304 -2.3741 0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0008 -0.3597 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3255 0.6287 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6782 0.1583 -0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7909 -0.0305 -2.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5233 -0.4431 -2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3930 -1.7844 -2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0182 -2.8365 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0606 -1.7644 1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3396 -3.1337 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6680 -1.3996 -0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5907 -2.1349 -1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 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 52 54 1 0 54 55 1 0 1 56 1 0 1 57 1 0 1 58 1 0 2 59 1 0 2 60 1 0 3 61 1 0 3 62 1 0 4 63 1 0 4 64 1 0 5 65 1 0 5 66 1 0 6 67 1 0 7 68 1 0 8 69 1 0 8 70 1 0 9 71 1 6 10 72 1 0 11 73 1 0 12 74 1 0 13 75 1 0 14 76 1 0 15 77 1 0 16 78 1 0 17 79 1 6 18 80 1 0 19 81 1 0 19 82 1 0 20 83 1 0 20 84 1 0 21 85 1 0 21 86 1 0 25 87 1 0 25 88 1 0 26 89 1 6 27 90 1 0 28 91 1 0 28 92 1 0 32 93 1 0 32 94 1 0 33 95 1 0 33 96 1 0 34 97 1 0 34 98 1 0 35 99 1 0 35100 1 0 36101 1 0 36102 1 0 37103 1 0 37104 1 0 38105 1 0 38106 1 0 39107 1 0 39108 1 0 40109 1 0 40110 1 0 41111 1 0 41112 1 0 42113 1 0 42114 1 0 43115 1 0 43116 1 0 44117 1 0 44118 1 0 45119 1 0 45120 1 0 46121 1 0 46122 1 0 47123 1 0 47124 1 0 48125 1 0 48126 1 0 49127 1 0 49128 1 0 50129 1 0 50130 1 0 51131 1 0 51132 1 0 52133 1 0 53134 1 0 53135 1 0 53136 1 0 54137 1 0 54138 1 0 55139 1 0 55140 1 0 55141 1 0 M END PDB for HMDB0298176 (DG(a-25:0/0:0/20:4(6Z,8E,10E,14Z)-2OH(5S,12R)))HEADER PROTEIN 19-SEP-21 NONE TITLE NULL COMPND MOLECULE: DG(a-25:0/0:0/20:4(6Z,8E,10E,14Z)-2OH(5S,12R)) 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 43.736 -9.254 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 43.736 -7.814 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 42.403 -10.025 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 41.070 -9.254 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 39.737 -10.025 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 38.404 -9.254 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 38.404 -7.814 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 37.071 -10.025 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 35.531 -10.025 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 34.198 -9.254 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 32.865 -10.025 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 31.532 -9.254 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 30.199 -10.025 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 28.865 -9.254 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 28.865 -7.814 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 27.532 -10.025 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 26.199 -9.254 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 24.660 -9.254 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 23.327 -10.025 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 21.993 -9.254 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 20.660 -10.025 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 19.327 -9.254 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 17.994 -10.025 0.000 0.00 0.00 C+0 CONECT 1 2 4 CONECT 2 1 6 3 CONECT 3 2 5 CONECT 4 1 33 CONECT 5 3 7 CONECT 6 2 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 4 34 35 CONECT 34 33 CONECT 35 33 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 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 48 CONECT 47 46 CONECT 48 46 49 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 MASTER 0 0 0 0 0 0 0 0 55 0 108 0 END 3D PDB for HMDB0298176 (DG(a-25:0/0:0/20:4(6Z,8E,10E,14Z)-2OH(5S,12R)))COMPND HMDB0298176 HETATM 1 C1 UNL 1 -3.349 10.458 0.029 1.00 0.00 C HETATM 2 C2 UNL 1 -2.107 10.629 -0.839 1.00 0.00 C HETATM 3 C3 UNL 1 -1.999 9.525 -1.847 1.00 0.00 C HETATM 4 C4 UNL 1 -1.892 8.159 -1.196 1.00 0.00 C HETATM 5 C5 UNL 1 -0.649 8.068 -0.305 1.00 0.00 C HETATM 6 C6 UNL 1 -0.652 6.714 0.266 1.00 0.00 C HETATM 7 C7 UNL 1 -0.691 6.500 1.558 1.00 0.00 C HETATM 8 C8 UNL 1 -0.735 7.545 2.584 1.00 0.00 C HETATM 9 C9 UNL 1 0.520 7.373 3.459 1.00 0.00 C HETATM 10 O1 UNL 1 0.491 8.367 4.444 1.00 0.00 O HETATM 11 C10 UNL 1 0.594 6.020 4.036 1.00 0.00 C HETATM 12 C11 UNL 1 1.375 5.042 3.616 1.00 0.00 C HETATM 13 C12 UNL 1 1.377 3.728 4.257 1.00 0.00 C HETATM 14 C13 UNL 1 2.145 2.723 3.867 1.00 0.00 C HETATM 15 C14 UNL 1 2.019 1.489 4.620 1.00 0.00 C HETATM 16 C15 UNL 1 2.695 0.406 4.369 1.00 0.00 C HETATM 17 C16 UNL 1 3.688 0.386 3.228 1.00 0.00 C HETATM 18 O2 UNL 1 4.804 1.060 3.744 1.00 0.00 O HETATM 19 C17 UNL 1 4.033 -1.024 2.923 1.00 0.00 C HETATM 20 C18 UNL 1 4.998 -1.230 1.822 1.00 0.00 C HETATM 21 C19 UNL 1 4.633 -0.733 0.479 1.00 0.00 C HETATM 22 C20 UNL 1 4.575 0.693 0.236 1.00 0.00 C HETATM 23 O3 UNL 1 5.255 1.598 0.814 1.00 0.00 O HETATM 24 O4 UNL 1 3.671 1.174 -0.750 1.00 0.00 O HETATM 25 C21 UNL 1 3.610 2.554 -1.012 1.00 0.00 C HETATM 26 C22 UNL 1 2.559 2.906 -2.004 1.00 0.00 C HETATM 27 O5 UNL 1 1.263 2.549 -1.604 1.00 0.00 O HETATM 28 C23 UNL 1 2.806 2.540 -3.425 1.00 0.00 C HETATM 29 O6 UNL 1 2.549 1.144 -3.620 1.00 0.00 O HETATM 30 C24 UNL 1 2.664 0.656 -4.923 1.00 0.00 C HETATM 31 O7 UNL 1 3.016 1.526 -5.805 1.00 0.00 O HETATM 32 C25 UNL 1 2.409 -0.710 -5.322 1.00 0.00 C HETATM 33 C26 UNL 1 2.515 -1.686 -4.211 1.00 0.00 C HETATM 34 C27 UNL 1 3.936 -1.742 -3.699 1.00 0.00 C HETATM 35 C28 UNL 1 4.021 -2.738 -2.561 1.00 0.00 C HETATM 36 C29 UNL 1 3.565 -4.112 -2.916 1.00 0.00 C HETATM 37 C30 UNL 1 3.688 -5.089 -1.722 1.00 0.00 C HETATM 38 C31 UNL 1 3.102 -6.378 -2.229 1.00 0.00 C HETATM 39 C32 UNL 1 3.060 -7.509 -1.278 1.00 0.00 C HETATM 40 C33 UNL 1 2.317 -7.225 -0.007 1.00 0.00 C HETATM 41 C34 UNL 1 0.900 -6.749 -0.212 1.00 0.00 C HETATM 42 C35 UNL 1 0.280 -6.531 1.147 1.00 0.00 C HETATM 43 C36 UNL 1 -1.132 -5.966 1.043 1.00 0.00 C HETATM 44 C37 UNL 1 -1.120 -4.623 0.373 1.00 0.00 C HETATM 45 C38 UNL 1 -2.455 -3.965 0.255 1.00 0.00 C HETATM 46 C39 UNL 1 -3.064 -3.774 1.600 1.00 0.00 C HETATM 47 C40 UNL 1 -4.394 -3.048 1.603 1.00 0.00 C HETATM 48 C41 UNL 1 -4.242 -1.653 1.066 1.00 0.00 C HETATM 49 C42 UNL 1 -5.485 -0.843 1.060 1.00 0.00 C HETATM 50 C43 UNL 1 -6.609 -1.374 0.220 1.00 0.00 C HETATM 51 C44 UNL 1 -7.747 -0.356 0.370 1.00 0.00 C HETATM 52 C45 UNL 1 -8.950 -0.703 -0.433 1.00 0.00 C HETATM 53 C46 UNL 1 -8.602 -0.768 -1.903 1.00 0.00 C HETATM 54 C47 UNL 1 -9.663 -1.928 0.037 1.00 0.00 C HETATM 55 C48 UNL 1 -10.867 -2.159 -0.867 1.00 0.00 C HETATM 56 H1 UNL 1 -4.014 9.661 -0.418 1.00 0.00 H HETATM 57 H2 UNL 1 -3.029 10.213 1.058 1.00 0.00 H HETATM 58 H3 UNL 1 -3.964 11.373 0.035 1.00 0.00 H HETATM 59 H4 UNL 1 -1.200 10.751 -0.223 1.00 0.00 H HETATM 60 H5 UNL 1 -2.229 11.580 -1.392 1.00 0.00 H HETATM 61 H6 UNL 1 -2.993 9.514 -2.388 1.00 0.00 H HETATM 62 H7 UNL 1 -1.205 9.718 -2.563 1.00 0.00 H HETATM 63 H8 UNL 1 -1.850 7.348 -1.927 1.00 0.00 H HETATM 64 H9 UNL 1 -2.760 7.987 -0.532 1.00 0.00 H HETATM 65 H10 UNL 1 0.267 8.272 -0.912 1.00 0.00 H HETATM 66 H11 UNL 1 -0.737 8.878 0.403 1.00 0.00 H HETATM 67 H12 UNL 1 -0.624 5.821 -0.415 1.00 0.00 H HETATM 68 H13 UNL 1 -0.692 5.454 1.930 1.00 0.00 H HETATM 69 H14 UNL 1 -0.812 8.576 2.248 1.00 0.00 H HETATM 70 H15 UNL 1 -1.595 7.286 3.265 1.00 0.00 H HETATM 71 H16 UNL 1 1.405 7.569 2.816 1.00 0.00 H HETATM 72 H17 UNL 1 1.037 9.162 4.189 1.00 0.00 H HETATM 73 H18 UNL 1 -0.051 5.792 4.892 1.00 0.00 H HETATM 74 H19 UNL 1 2.026 5.245 2.770 1.00 0.00 H HETATM 75 H20 UNL 1 0.689 3.610 5.108 1.00 0.00 H HETATM 76 H21 UNL 1 2.805 2.874 3.037 1.00 0.00 H HETATM 77 H22 UNL 1 1.314 1.410 5.469 1.00 0.00 H HETATM 78 H23 UNL 1 2.599 -0.509 4.930 1.00 0.00 H HETATM 79 H24 UNL 1 3.277 0.923 2.373 1.00 0.00 H HETATM 80 H25 UNL 1 5.620 0.539 3.667 1.00 0.00 H HETATM 81 H26 UNL 1 3.074 -1.600 2.739 1.00 0.00 H HETATM 82 H27 UNL 1 4.444 -1.523 3.865 1.00 0.00 H HETATM 83 H28 UNL 1 6.027 -0.839 2.119 1.00 0.00 H HETATM 84 H29 UNL 1 5.178 -2.347 1.746 1.00 0.00 H HETATM 85 H30 UNL 1 5.305 -1.228 -0.300 1.00 0.00 H HETATM 86 H31 UNL 1 3.606 -1.171 0.255 1.00 0.00 H HETATM 87 H32 UNL 1 3.409 3.043 -0.020 1.00 0.00 H HETATM 88 H33 UNL 1 4.620 2.925 -1.373 1.00 0.00 H HETATM 89 H34 UNL 1 2.506 4.073 -1.988 1.00 0.00 H HETATM 90 H35 UNL 1 0.944 1.834 -2.196 1.00 0.00 H HETATM 91 H36 UNL 1 2.100 3.125 -4.075 1.00 0.00 H HETATM 92 H37 UNL 1 3.855 2.805 -3.726 1.00 0.00 H HETATM 93 H38 UNL 1 1.390 -0.783 -5.824 1.00 0.00 H HETATM 94 H39 UNL 1 3.187 -1.000 -6.086 1.00 0.00 H HETATM 95 H40 UNL 1 2.170 -2.715 -4.539 1.00 0.00 H HETATM 96 H41 UNL 1 1.804 -1.441 -3.379 1.00 0.00 H HETATM 97 H42 UNL 1 4.156 -0.731 -3.249 1.00 0.00 H HETATM 98 H43 UNL 1 4.669 -1.899 -4.490 1.00 0.00 H HETATM 99 H44 UNL 1 3.326 -2.364 -1.771 1.00 0.00 H HETATM 100 H45 UNL 1 5.022 -2.777 -2.109 1.00 0.00 H HETATM 101 H46 UNL 1 2.479 -4.076 -3.212 1.00 0.00 H HETATM 102 H47 UNL 1 4.143 -4.479 -3.775 1.00 0.00 H HETATM 103 H48 UNL 1 4.776 -5.192 -1.543 1.00 0.00 H HETATM 104 H49 UNL 1 3.181 -4.692 -0.845 1.00 0.00 H HETATM 105 H50 UNL 1 2.129 -6.160 -2.721 1.00 0.00 H HETATM 106 H51 UNL 1 3.768 -6.696 -3.090 1.00 0.00 H HETATM 107 H52 UNL 1 4.084 -7.812 -1.011 1.00 0.00 H HETATM 108 H53 UNL 1 2.605 -8.378 -1.803 1.00 0.00 H HETATM 109 H54 UNL 1 2.265 -8.177 0.568 1.00 0.00 H HETATM 110 H55 UNL 1 2.854 -6.498 0.618 1.00 0.00 H HETATM 111 H56 UNL 1 0.256 -7.431 -0.763 1.00 0.00 H HETATM 112 H57 UNL 1 1.004 -5.730 -0.677 1.00 0.00 H HETATM 113 H58 UNL 1 0.910 -5.882 1.807 1.00 0.00 H HETATM 114 H59 UNL 1 0.220 -7.505 1.667 1.00 0.00 H HETATM 115 H60 UNL 1 -1.738 -6.654 0.418 1.00 0.00 H HETATM 116 H61 UNL 1 -1.588 -5.939 2.047 1.00 0.00 H HETATM 117 H62 UNL 1 -0.376 -3.973 0.896 1.00 0.00 H HETATM 118 H63 UNL 1 -0.760 -4.790 -0.684 1.00 0.00 H HETATM 119 H64 UNL 1 -3.164 -4.603 -0.359 1.00 0.00 H HETATM 120 H65 UNL 1 -2.404 -3.013 -0.300 1.00 0.00 H HETATM 121 H66 UNL 1 -2.399 -3.235 2.300 1.00 0.00 H HETATM 122 H67 UNL 1 -3.265 -4.787 2.025 1.00 0.00 H HETATM 123 H68 UNL 1 -4.768 -2.994 2.634 1.00 0.00 H HETATM 124 H69 UNL 1 -5.148 -3.638 1.015 1.00 0.00 H HETATM 125 H70 UNL 1 -3.831 -1.662 0.010 1.00 0.00 H HETATM 126 H71 UNL 1 -3.492 -1.130 1.710 1.00 0.00 H HETATM 127 H72 UNL 1 -5.290 0.205 0.701 1.00 0.00 H HETATM 128 H73 UNL 1 -5.877 -0.712 2.099 1.00 0.00 H HETATM 129 H74 UNL 1 -6.320 -1.515 -0.825 1.00 0.00 H HETATM 130 H75 UNL 1 -6.930 -2.374 0.625 1.00 0.00 H HETATM 131 H76 UNL 1 -8.001 -0.360 1.467 1.00 0.00 H HETATM 132 H77 UNL 1 -7.325 0.629 0.075 1.00 0.00 H HETATM 133 H78 UNL 1 -9.678 0.158 -0.303 1.00 0.00 H HETATM 134 H79 UNL 1 -7.791 -0.031 -2.083 1.00 0.00 H HETATM 135 H80 UNL 1 -9.523 -0.443 -2.465 1.00 0.00 H HETATM 136 H81 UNL 1 -8.393 -1.784 -2.250 1.00 0.00 H HETATM 137 H82 UNL 1 -9.018 -2.836 -0.026 1.00 0.00 H HETATM 138 H83 UNL 1 -10.061 -1.764 1.060 1.00 0.00 H HETATM 139 H84 UNL 1 -11.340 -3.134 -0.630 1.00 0.00 H HETATM 140 H85 UNL 1 -11.668 -1.400 -0.641 1.00 0.00 H HETATM 141 H86 UNL 1 -10.591 -2.135 -1.934 1.00 0.00 H CONECT 1 2 56 57 58 CONECT 2 3 59 60 CONECT 3 4 61 62 CONECT 4 5 63 64 CONECT 5 6 65 66 CONECT 6 7 7 67 CONECT 7 8 68 CONECT 8 9 69 70 CONECT 9 10 11 71 CONECT 10 72 CONECT 11 12 12 73 CONECT 12 13 74 CONECT 13 14 14 75 CONECT 14 15 76 CONECT 15 16 16 77 CONECT 16 17 78 CONECT 17 18 19 79 CONECT 18 80 CONECT 19 20 81 82 CONECT 20 21 83 84 CONECT 21 22 85 86 CONECT 22 23 23 24 CONECT 24 25 CONECT 25 26 87 88 CONECT 26 27 28 89 CONECT 27 90 CONECT 28 29 91 92 CONECT 29 30 CONECT 30 31 31 32 CONECT 32 33 93 94 CONECT 33 34 95 96 CONECT 34 35 97 98 CONECT 35 36 99 100 CONECT 36 37 101 102 CONECT 37 38 103 104 CONECT 38 39 105 106 CONECT 39 40 107 108 CONECT 40 41 109 110 CONECT 41 42 111 112 CONECT 42 43 113 114 CONECT 43 44 115 116 CONECT 44 45 117 118 CONECT 45 46 119 120 CONECT 46 47 121 122 CONECT 47 48 123 124 CONECT 48 49 125 126 CONECT 49 50 127 128 CONECT 50 51 129 130 CONECT 51 52 131 132 CONECT 52 53 54 133 CONECT 53 134 135 136 CONECT 54 55 137 138 CONECT 55 139 140 141 END SMILES for HMDB0298176 (DG(a-25:0/0:0/20:4(6Z,8E,10E,14Z)-2OH(5S,12R)))CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC INCHI for HMDB0298176 (DG(a-25:0/0:0/20:4(6Z,8E,10E,14Z)-2OH(5S,12R)))InChI=1S/C48H86O7/c1-4-6-7-8-24-29-35-44(49)36-30-26-27-31-37-45(50)38-33-40-48(53)55-42-46(51)41-54-47(52)39-32-25-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-28-34-43(3)5-2/h24,26-27,29-31,36-37,43-46,49-51H,4-23,25,28,32-35,38-42H2,1-3H3/b27-26+,29-24-,36-30+,37-31-/t43?,44-,45-,46-/m1/s1 3D Structure for HMDB0298176 (DG(a-25:0/0:0/20:4(6Z,8E,10E,14Z)-2OH(5S,12R))) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C48H86O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 775.209 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 774.637355109 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R)-3-{[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy}-2-hydroxypropyl 22-methyltetracosanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-3-{[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy}-2-hydroxypropyl 22-methyltetracosanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C48H86O7/c1-4-6-7-8-24-29-35-44(49)36-30-26-27-31-37-45(50)38-33-40-48(53)55-42-46(51)41-54-47(52)39-32-25-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-28-34-43(3)5-2/h24,26-27,29-31,36-37,43-46,49-51H,4-23,25,28,32-35,38-42H2,1-3H3/b27-26+,29-24-,36-30+,37-31-/t43?,44-,45-,46-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | SWRMRJTVAAQMBG-GKTQGNQFSA-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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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.