Showing metabocard for 1-Dodecanoyl-2-(9Z-tetradecenoyl)-3-(9Z-hexadecenoyl)-sn-glycerol (HMDB0243868)
Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Detected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2021-09-10 21:05:24 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2021-09-26 22:51:12 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0243868 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 1-Dodecanoyl-2-(9Z-tetradecenoyl)-3-(9Z-hexadecenoyl)-sn-glycerol | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 1-Dodecanoyl-2-(9Z-tetradecenoyl)-3-(9Z-hexadecenoyl)-sn-glycerol belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Based on a literature review very few articles have been published on 1-Dodecanoyl-2-(9Z-tetradecenoyl)-3-(9Z-hexadecenoyl)-sn-glycerol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-dodecanoyl-2-(9z-tetradecenoyl)-3-(9z-hexadecenoyl)-sn-glycerol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Dodecanoyl-2-(9Z-tetradecenoyl)-3-(9Z-hexadecenoyl)-sn-glycerol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0243868 (1-Dodecanoyl-2-(9Z-tetradecenoyl)-3-(9Z-hexadecenoyl)-sn-glycerol)Mrv1652309102123052D 51 50 0 0 0 0 999 V2000 4.9143 11.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7381 11.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0114 12.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4607 12.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2846 12.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7340 13.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5579 13.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0072 14.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8311 14.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2805 14.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1044 14.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4788 13.9622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5537 15.3891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3776 15.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8270 16.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6509 15.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0253 15.2594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8492 15.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2986 15.9080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2237 14.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0476 14.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4220 13.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2459 13.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6204 12.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4443 12.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8187 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6426 12.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0171 11.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8410 11.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2154 10.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0393 10.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4138 9.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2377 9.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6121 9.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4525 16.7729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6286 16.8161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1793 16.1242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2541 17.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4303 17.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0558 18.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2319 18.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8574 19.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0336 19.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6591 19.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8352 19.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4607 20.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6369 20.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 20.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3636 20.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9143 19.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 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 2 0 0 0 0 12 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 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 28 27 1 4 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 16 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 46 45 1 4 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 M END 3D MOL for HMDB0243868 (1-Dodecanoyl-2-(9Z-tetradecenoyl)-3-(9Z-hexadecenoyl)-sn-glycerol)HMDB0243868 RDKit 3D 1-Dodecanoyl-2-(9Z-tetradecenoyl)-3-(9Z-hexadecenoyl)-sn-glycerol 133132 0 0 0 0 0 0 0 0999 V2000 2.4342 -0.4493 3.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1742 0.1707 3.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0174 0.3933 1.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0033 1.2670 1.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4001 0.8185 1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0506 0.6679 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4383 0.2191 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6690 -0.9863 -0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9296 -2.2122 -0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0718 -2.7912 0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3216 -4.1148 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2748 -4.8510 2.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4988 -4.1556 3.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -4.0161 2.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2795 -3.4475 3.5114 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6280 -4.5143 1.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2252 -4.3889 1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3801 -3.5914 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6946 -3.5008 -0.9321 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6724 -2.7433 -2.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3462 -2.1027 -2.3830 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8747 -2.7922 -2.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8304 -2.0491 -4.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9004 -0.6106 -4.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0012 0.3279 -3.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3806 1.7039 -4.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7401 2.8666 -3.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1615 3.0986 -2.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4974 4.3375 -1.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2282 4.3063 -0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8907 5.5121 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3934 5.3483 0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8973 6.6652 0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3778 6.6299 0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 6.4149 -0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0405 7.4890 -1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3709 -5.7206 0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6902 -5.8512 0.9476 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8889 -5.4398 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0646 -4.4887 -0.1262 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1198 -6.1137 1.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3625 -5.3227 0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7828 -5.0081 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0584 -4.1745 -0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8722 -2.8752 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8466 -1.9940 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6102 -0.6922 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8185 0.1700 0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4711 1.4500 1.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9455 1.1924 2.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6118 2.5030 3.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 -1.0674 4.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -1.1728 3.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1809 0.2863 4.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2835 -0.4606 3.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0539 1.1539 3.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9393 -0.5451 1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 0.8762 1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6734 1.4226 0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8998 2.3056 1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9386 0.6161 2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5738 0.8698 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0578 1.0810 -0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8055 0.0509 0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3574 -0.6874 -1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7804 -1.1730 -1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1877 -3.0069 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8372 -2.0064 -0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1302 -2.8998 1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6030 -2.0785 1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9388 -4.7485 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 -3.9356 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 -5.8464 1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3053 -4.9654 2.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5180 -4.8675 4.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9803 -3.2392 3.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 -3.8662 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8794 -2.6281 0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -4.1559 -0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0502 -3.9094 -3.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7535 -2.4849 -2.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -2.4912 -4.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9015 -2.4421 -4.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7346 -0.3452 -5.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9674 -0.2138 -4.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0664 0.1028 -3.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0435 0.3032 -2.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1150 1.6555 -5.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4845 1.8224 -4.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0156 3.7907 -4.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3759 2.8189 -3.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2697 3.2584 -2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8993 2.2263 -1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6522 5.2643 -2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3730 3.3667 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 6.4075 -0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4778 5.6897 1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6241 4.5584 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8971 5.0842 -0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3606 6.7985 1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6483 7.5106 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7163 7.5553 1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5884 5.7853 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2927 6.2722 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8963 5.4666 -0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0326 7.9351 -1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2769 7.1224 -2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8085 8.2678 -1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0196 -6.0254 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1263 -6.5414 1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0085 -6.3038 2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1662 -7.0918 0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3744 -4.3908 1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1960 -5.9389 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1114 -5.9681 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0542 -4.5739 -1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7985 -4.7716 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5023 -4.0024 -1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7763 -3.0427 1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8575 -2.3318 0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8526 -2.4528 -0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2025 -1.7407 -1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8600 -0.1295 -0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0959 -0.9020 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6670 -0.3536 1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2385 0.4602 -0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3416 2.1470 1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6863 1.9796 0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6596 0.5902 3.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9785 0.6524 2.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6274 2.4045 3.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3609 2.5956 4.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7237 3.3837 2.7479 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 2 3 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 3 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 17 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 39 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 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 6 62 1 0 7 63 1 0 7 64 1 0 8 65 1 0 8 66 1 0 9 67 1 0 9 68 1 0 10 69 1 0 10 70 1 0 11 71 1 0 11 72 1 0 12 73 1 0 12 74 1 0 13 75 1 0 13 76 1 0 17 77 1 0 18 78 1 0 18 79 1 0 22 80 1 0 22 81 1 0 23 82 1 0 23 83 1 0 24 84 1 0 24 85 1 0 25 86 1 0 25 87 1 0 26 88 1 0 26 89 1 0 27 90 1 0 27 91 1 0 28 92 1 0 28 93 1 0 29 94 1 0 30 95 1 0 31 96 1 0 31 97 1 0 32 98 1 0 32 99 1 0 33100 1 0 33101 1 0 34102 1 0 34103 1 0 35104 1 0 35105 1 0 36106 1 0 36107 1 0 36108 1 0 37109 1 0 37110 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 51133 1 0 M END 3D SDF for HMDB0243868 (1-Dodecanoyl-2-(9Z-tetradecenoyl)-3-(9Z-hexadecenoyl)-sn-glycerol)Mrv1652309102123052D 51 50 0 0 0 0 999 V2000 4.9143 11.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7381 11.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0114 12.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4607 12.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2846 12.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7340 13.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5579 13.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0072 14.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8311 14.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2805 14.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1044 14.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4788 13.9622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5537 15.3891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3776 15.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8270 16.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6509 15.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0253 15.2594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8492 15.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2986 15.9080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2237 14.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0476 14.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4220 13.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2459 13.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6204 12.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4443 12.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8187 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6426 12.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0171 11.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8410 11.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2154 10.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0393 10.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4138 9.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2377 9.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6121 9.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4525 16.7729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6286 16.8161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1793 16.1242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2541 17.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4303 17.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0558 18.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2319 18.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8574 19.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0336 19.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6591 19.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8352 19.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4607 20.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6369 20.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 20.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3636 20.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9143 19.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 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 2 0 0 0 0 12 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 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 28 27 1 4 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 16 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 46 45 1 4 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 M END > <DATABASE_ID> HMDB0243868 > <DATABASE_NAME> hmdb > <SMILES> CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCC > <INCHI_IDENTIFIER> InChI=1S/C45H82O6/c1-4-7-10-13-16-19-21-22-24-26-29-32-35-38-44(47)50-41-42(40-49-43(46)37-34-31-28-25-18-15-12-9-6-3)51-45(48)39-36-33-30-27-23-20-17-14-11-8-5-2/h14,17,19,21,42H,4-13,15-16,18,20,22-41H2,1-3H3 > <INCHI_KEY> IDWYMMYRNPSLDA-UHFFFAOYSA-N > <FORMULA> C45H82O6 > <MOLECULAR_WEIGHT> 719.145 > <EXACT_MASS> 718.61114036 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 133 > <JCHEM_AVERAGE_POLARIZABILITY> 94.94990947888999 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-(dodecanoyloxy)-2-(tetradec-9-enoyloxy)propyl hexadec-9-enoate > <ALOGPS_LOGP> 10.32 > <JCHEM_LOGP> 15.532892381 > <ALOGPS_LOGS> -7.97 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -6.565867985366706 > <JCHEM_POLAR_SURFACE_AREA> 78.9 > <JCHEM_REFRACTIVITY> 215.91750000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 42 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.62e-06 g/l > <JCHEM_TRADITIONAL_IUPAC> 3-(dodecanoyloxy)-2-(tetradec-9-enoyloxy)propyl hexadec-9-enoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0243868 (1-Dodecanoyl-2-(9Z-tetradecenoyl)-3-(9Z-hexadecenoyl)-sn-glycerol)HMDB0243868 RDKit 3D 1-Dodecanoyl-2-(9Z-tetradecenoyl)-3-(9Z-hexadecenoyl)-sn-glycerol 133132 0 0 0 0 0 0 0 0999 V2000 2.4342 -0.4493 3.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1742 0.1707 3.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0174 0.3933 1.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0033 1.2670 1.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4001 0.8185 1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0506 0.6679 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4383 0.2191 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6690 -0.9863 -0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9296 -2.2122 -0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0718 -2.7912 0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3216 -4.1148 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2748 -4.8510 2.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4988 -4.1556 3.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -4.0161 2.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2795 -3.4475 3.5114 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6280 -4.5143 1.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2252 -4.3889 1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3801 -3.5914 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6946 -3.5008 -0.9321 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6724 -2.7433 -2.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3462 -2.1027 -2.3830 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8747 -2.7922 -2.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8304 -2.0491 -4.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9004 -0.6106 -4.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0012 0.3279 -3.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3806 1.7039 -4.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7401 2.8666 -3.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1615 3.0986 -2.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4974 4.3375 -1.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2282 4.3063 -0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8907 5.5121 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3934 5.3483 0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8973 6.6652 0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3778 6.6299 0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 6.4149 -0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0405 7.4890 -1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3709 -5.7206 0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6902 -5.8512 0.9476 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8889 -5.4398 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0646 -4.4887 -0.1262 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1198 -6.1137 1.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3625 -5.3227 0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7828 -5.0081 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0584 -4.1745 -0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8722 -2.8752 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8466 -1.9940 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6102 -0.6922 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8185 0.1700 0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4711 1.4500 1.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9455 1.1924 2.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6118 2.5030 3.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 -1.0674 4.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -1.1728 3.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1809 0.2863 4.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2835 -0.4606 3.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0539 1.1539 3.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9393 -0.5451 1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 0.8762 1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6734 1.4226 0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8998 2.3056 1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9386 0.6161 2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5738 0.8698 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0578 1.0810 -0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8055 0.0509 0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3574 -0.6874 -1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7804 -1.1730 -1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1877 -3.0069 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8372 -2.0064 -0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1302 -2.8998 1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6030 -2.0785 1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9388 -4.7485 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 -3.9356 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 -5.8464 1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3053 -4.9654 2.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5180 -4.8675 4.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9803 -3.2392 3.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 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H 0 0 0 0 0 0 0 0 0 0 0 0 2.6241 4.5584 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8971 5.0842 -0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3606 6.7985 1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6483 7.5106 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7163 7.5553 1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5884 5.7853 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2927 6.2722 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8963 5.4666 -0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0326 7.9351 -1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2769 7.1224 -2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8085 8.2678 -1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0196 -6.0254 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1263 -6.5414 1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0085 -6.3038 2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1662 -7.0918 0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3744 -4.3908 1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1960 -5.9389 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1114 -5.9681 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0542 -4.5739 -1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7985 -4.7716 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5023 -4.0024 -1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7763 -3.0427 1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8575 -2.3318 0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8526 -2.4528 -0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2025 -1.7407 -1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8600 -0.1295 -0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0959 -0.9020 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6670 -0.3536 1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2385 0.4602 -0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3416 2.1470 1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6863 1.9796 0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6596 0.5902 3.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9785 0.6524 2.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6274 2.4045 3.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3609 2.5956 4.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7237 3.3837 2.7479 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 2 3 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 3 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 17 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 39 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 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 6 62 1 0 7 63 1 0 7 64 1 0 8 65 1 0 8 66 1 0 9 67 1 0 9 68 1 0 10 69 1 0 10 70 1 0 11 71 1 0 11 72 1 0 12 73 1 0 12 74 1 0 13 75 1 0 13 76 1 0 17 77 1 0 18 78 1 0 18 79 1 0 22 80 1 0 22 81 1 0 23 82 1 0 23 83 1 0 24 84 1 0 24 85 1 0 25 86 1 0 25 87 1 0 26 88 1 0 26 89 1 0 27 90 1 0 27 91 1 0 28 92 1 0 28 93 1 0 29 94 1 0 30 95 1 0 31 96 1 0 31 97 1 0 32 98 1 0 32 99 1 0 33100 1 0 33101 1 0 34102 1 0 34103 1 0 35104 1 0 35105 1 0 36106 1 0 36107 1 0 36108 1 0 37109 1 0 37110 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 51133 1 0 M END PDB for HMDB0243868 (1-Dodecanoyl-2-(9Z-tetradecenoyl)-3-(9Z-hexadecenoyl)-sn-glycerol)HEADER PROTEIN 10-SEP-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 10-SEP-21 0 HETATM 1 C UNK 0 9.173 21.462 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 10.711 21.381 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 11.550 22.673 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 13.088 22.592 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 13.927 23.883 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 15.465 23.803 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 16.303 25.094 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 17.841 25.013 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 18.680 26.305 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 20.218 26.224 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 21.057 27.516 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 22.595 27.435 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 23.294 26.063 0.000 0.00 0.00 O+0 HETATM 14 O UNK 0 23.434 28.726 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 24.972 28.646 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 25.810 29.937 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 27.348 29.856 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 28.047 28.484 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 29.585 28.404 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 30.424 29.695 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 30.284 27.031 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 31.822 26.951 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 32.521 25.578 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 34.059 25.498 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 34.758 24.125 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 36.296 24.045 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 36.995 22.673 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 38.533 22.592 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 39.232 21.220 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 40.770 21.139 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 41.469 19.767 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 43.007 19.686 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 43.706 18.314 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 45.244 18.233 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 45.943 16.861 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 25.111 31.309 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 23.573 31.390 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 22.735 30.099 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 22.874 32.762 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 21.337 32.843 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 20.637 34.215 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 19.100 34.296 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 18.401 35.668 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 16.863 35.749 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 16.164 37.121 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 14.626 37.202 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 13.927 38.574 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 12.389 38.655 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 11.550 37.363 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 10.012 37.444 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 9.173 36.152 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 CONECT 15 14 16 CONECT 16 15 17 36 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 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 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 CONECT 36 16 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 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 CONECT 51 50 MASTER 0 0 0 0 0 0 0 0 51 0 100 0 END 3D PDB for HMDB0243868 (1-Dodecanoyl-2-(9Z-tetradecenoyl)-3-(9Z-hexadecenoyl)-sn-glycerol)COMPND HMDB0243868 HETATM 1 C1 UNL 1 2.434 -0.449 3.751 1.00 0.00 C HETATM 2 C2 UNL 1 1.174 0.171 3.267 1.00 0.00 C HETATM 3 C3 UNL 1 1.017 0.393 1.814 1.00 0.00 C HETATM 4 C4 UNL 1 2.003 1.267 1.136 1.00 0.00 C HETATM 5 C5 UNL 1 3.400 0.818 1.105 1.00 0.00 C HETATM 6 C6 UNL 1 4.051 0.668 -0.071 1.00 0.00 C HETATM 7 C7 UNL 1 5.438 0.219 -0.078 1.00 0.00 C HETATM 8 C8 UNL 1 5.669 -0.986 -0.900 1.00 0.00 C HETATM 9 C9 UNL 1 4.930 -2.212 -0.597 1.00 0.00 C HETATM 10 C10 UNL 1 5.072 -2.791 0.789 1.00 0.00 C HETATM 11 C11 UNL 1 4.322 -4.115 0.745 1.00 0.00 C HETATM 12 C12 UNL 1 4.275 -4.851 2.028 1.00 0.00 C HETATM 13 C13 UNL 1 3.499 -4.156 3.132 1.00 0.00 C HETATM 14 C14 UNL 1 2.062 -4.016 2.738 1.00 0.00 C HETATM 15 O1 UNL 1 1.279 -3.447 3.511 1.00 0.00 O HETATM 16 O2 UNL 1 1.628 -4.514 1.546 1.00 0.00 O HETATM 17 C15 UNL 1 0.225 -4.389 1.185 1.00 0.00 C HETATM 18 C16 UNL 1 0.380 -3.591 -0.125 1.00 0.00 C HETATM 19 O3 UNL 1 -0.695 -3.501 -0.932 1.00 0.00 O HETATM 20 C17 UNL 1 -0.672 -2.743 -2.122 1.00 0.00 C HETATM 21 O4 UNL 1 0.346 -2.103 -2.383 1.00 0.00 O HETATM 22 C18 UNL 1 -1.875 -2.792 -2.987 1.00 0.00 C HETATM 23 C19 UNL 1 -1.830 -2.049 -4.249 1.00 0.00 C HETATM 24 C20 UNL 1 -1.900 -0.611 -4.351 1.00 0.00 C HETATM 25 C21 UNL 1 -1.001 0.328 -3.637 1.00 0.00 C HETATM 26 C22 UNL 1 -1.381 1.704 -4.176 1.00 0.00 C HETATM 27 C23 UNL 1 -0.740 2.867 -3.576 1.00 0.00 C HETATM 28 C24 UNL 1 -1.162 3.099 -2.144 1.00 0.00 C HETATM 29 C25 UNL 1 -0.497 4.338 -1.599 1.00 0.00 C HETATM 30 C26 UNL 1 0.228 4.306 -0.515 1.00 0.00 C HETATM 31 C27 UNL 1 0.891 5.512 0.033 1.00 0.00 C HETATM 32 C28 UNL 1 2.393 5.348 0.162 1.00 0.00 C HETATM 33 C29 UNL 1 2.897 6.665 0.751 1.00 0.00 C HETATM 34 C30 UNL 1 4.378 6.630 0.987 1.00 0.00 C HETATM 35 C31 UNL 1 5.207 6.415 -0.241 1.00 0.00 C HETATM 36 C32 UNL 1 5.040 7.489 -1.282 1.00 0.00 C HETATM 37 C33 UNL 1 -0.371 -5.721 0.846 1.00 0.00 C HETATM 38 O5 UNL 1 -1.690 -5.851 0.948 1.00 0.00 O HETATM 39 C34 UNL 1 -2.889 -5.440 0.622 1.00 0.00 C HETATM 40 O6 UNL 1 -3.065 -4.489 -0.126 1.00 0.00 O HETATM 41 C35 UNL 1 -4.120 -6.114 1.159 1.00 0.00 C HETATM 42 C36 UNL 1 -5.362 -5.323 0.953 1.00 0.00 C HETATM 43 C37 UNL 1 -5.783 -5.008 -0.423 1.00 0.00 C HETATM 44 C38 UNL 1 -7.058 -4.174 -0.351 1.00 0.00 C HETATM 45 C39 UNL 1 -6.872 -2.875 0.386 1.00 0.00 C HETATM 46 C40 UNL 1 -5.847 -1.994 -0.248 1.00 0.00 C HETATM 47 C41 UNL 1 -5.610 -0.692 0.481 1.00 0.00 C HETATM 48 C42 UNL 1 -6.818 0.170 0.615 1.00 0.00 C HETATM 49 C43 UNL 1 -6.471 1.450 1.316 1.00 0.00 C HETATM 50 C44 UNL 1 -5.945 1.192 2.683 1.00 0.00 C HETATM 51 C45 UNL 1 -5.612 2.503 3.399 1.00 0.00 C HETATM 52 H1 UNL 1 2.167 -1.067 4.676 1.00 0.00 H HETATM 53 H2 UNL 1 2.904 -1.173 3.087 1.00 0.00 H HETATM 54 H3 UNL 1 3.181 0.286 4.162 1.00 0.00 H HETATM 55 H4 UNL 1 0.284 -0.461 3.587 1.00 0.00 H HETATM 56 H5 UNL 1 1.054 1.154 3.785 1.00 0.00 H HETATM 57 H6 UNL 1 0.939 -0.545 1.221 1.00 0.00 H HETATM 58 H7 UNL 1 0.001 0.876 1.676 1.00 0.00 H HETATM 59 H8 UNL 1 1.673 1.423 0.056 1.00 0.00 H HETATM 60 H9 UNL 1 1.900 2.306 1.558 1.00 0.00 H HETATM 61 H10 UNL 1 3.939 0.616 2.003 1.00 0.00 H HETATM 62 H11 UNL 1 3.574 0.870 -1.026 1.00 0.00 H HETATM 63 H12 UNL 1 6.058 1.081 -0.472 1.00 0.00 H HETATM 64 H13 UNL 1 5.806 0.051 0.984 1.00 0.00 H HETATM 65 H14 UNL 1 5.357 -0.687 -1.966 1.00 0.00 H HETATM 66 H15 UNL 1 6.780 -1.173 -1.056 1.00 0.00 H HETATM 67 H16 UNL 1 5.188 -3.007 -1.342 1.00 0.00 H HETATM 68 H17 UNL 1 3.837 -2.006 -0.777 1.00 0.00 H HETATM 69 H18 UNL 1 6.130 -2.900 1.075 1.00 0.00 H HETATM 70 H19 UNL 1 4.603 -2.079 1.496 1.00 0.00 H HETATM 71 H20 UNL 1 4.939 -4.748 0.035 1.00 0.00 H HETATM 72 H21 UNL 1 3.386 -3.936 0.224 1.00 0.00 H HETATM 73 H22 UNL 1 3.837 -5.846 1.839 1.00 0.00 H HETATM 74 H23 UNL 1 5.305 -4.965 2.417 1.00 0.00 H HETATM 75 H24 UNL 1 3.518 -4.868 4.002 1.00 0.00 H HETATM 76 H25 UNL 1 3.980 -3.239 3.440 1.00 0.00 H HETATM 77 H26 UNL 1 -0.325 -3.866 1.948 1.00 0.00 H HETATM 78 H27 UNL 1 0.879 -2.628 0.130 1.00 0.00 H HETATM 79 H28 UNL 1 1.191 -4.156 -0.695 1.00 0.00 H HETATM 80 H29 UNL 1 -2.050 -3.909 -3.152 1.00 0.00 H HETATM 81 H30 UNL 1 -2.753 -2.485 -2.343 1.00 0.00 H HETATM 82 H31 UNL 1 -2.683 -2.491 -4.907 1.00 0.00 H HETATM 83 H32 UNL 1 -0.901 -2.442 -4.830 1.00 0.00 H HETATM 84 H33 UNL 1 -1.735 -0.345 -5.474 1.00 0.00 H HETATM 85 H34 UNL 1 -2.967 -0.214 -4.203 1.00 0.00 H HETATM 86 H35 UNL 1 0.066 0.103 -3.940 1.00 0.00 H HETATM 87 H36 UNL 1 -1.043 0.303 -2.552 1.00 0.00 H HETATM 88 H37 UNL 1 -1.115 1.655 -5.271 1.00 0.00 H HETATM 89 H38 UNL 1 -2.485 1.822 -4.174 1.00 0.00 H HETATM 90 H39 UNL 1 -1.016 3.791 -4.153 1.00 0.00 H HETATM 91 H40 UNL 1 0.376 2.819 -3.665 1.00 0.00 H HETATM 92 H41 UNL 1 -2.270 3.258 -2.151 1.00 0.00 H HETATM 93 H42 UNL 1 -0.899 2.226 -1.508 1.00 0.00 H HETATM 94 H43 UNL 1 -0.652 5.264 -2.156 1.00 0.00 H HETATM 95 H44 UNL 1 0.373 3.367 0.050 1.00 0.00 H HETATM 96 H45 UNL 1 0.702 6.408 -0.624 1.00 0.00 H HETATM 97 H46 UNL 1 0.478 5.690 1.051 1.00 0.00 H HETATM 98 H47 UNL 1 2.624 4.558 0.912 1.00 0.00 H HETATM 99 H48 UNL 1 2.897 5.084 -0.768 1.00 0.00 H HETATM 100 H49 UNL 1 2.361 6.798 1.708 1.00 0.00 H HETATM 101 H50 UNL 1 2.648 7.511 0.081 1.00 0.00 H HETATM 102 H51 UNL 1 4.716 7.555 1.506 1.00 0.00 H HETATM 103 H52 UNL 1 4.588 5.785 1.697 1.00 0.00 H HETATM 104 H53 UNL 1 6.293 6.272 0.008 1.00 0.00 H HETATM 105 H54 UNL 1 4.896 5.467 -0.723 1.00 0.00 H HETATM 106 H55 UNL 1 4.033 7.935 -1.326 1.00 0.00 H HETATM 107 H56 UNL 1 5.277 7.122 -2.313 1.00 0.00 H HETATM 108 H57 UNL 1 5.809 8.268 -1.045 1.00 0.00 H HETATM 109 H58 UNL 1 -0.020 -6.025 -0.212 1.00 0.00 H HETATM 110 H59 UNL 1 0.126 -6.541 1.463 1.00 0.00 H HETATM 111 H60 UNL 1 -4.009 -6.304 2.250 1.00 0.00 H HETATM 112 H61 UNL 1 -4.166 -7.092 0.637 1.00 0.00 H HETATM 113 H62 UNL 1 -5.374 -4.391 1.569 1.00 0.00 H HETATM 114 H63 UNL 1 -6.196 -5.939 1.416 1.00 0.00 H HETATM 115 H64 UNL 1 -6.111 -5.968 -0.902 1.00 0.00 H HETATM 116 H65 UNL 1 -5.054 -4.574 -1.098 1.00 0.00 H HETATM 117 H66 UNL 1 -7.799 -4.772 0.215 1.00 0.00 H HETATM 118 H67 UNL 1 -7.502 -4.002 -1.352 1.00 0.00 H HETATM 119 H68 UNL 1 -6.776 -3.043 1.456 1.00 0.00 H HETATM 120 H69 UNL 1 -7.857 -2.332 0.262 1.00 0.00 H HETATM 121 H70 UNL 1 -4.853 -2.453 -0.379 1.00 0.00 H HETATM 122 H71 UNL 1 -6.202 -1.741 -1.284 1.00 0.00 H HETATM 123 H72 UNL 1 -4.860 -0.130 -0.122 1.00 0.00 H HETATM 124 H73 UNL 1 -5.096 -0.902 1.448 1.00 0.00 H HETATM 125 H74 UNL 1 -7.667 -0.354 1.122 1.00 0.00 H HETATM 126 H75 UNL 1 -7.238 0.460 -0.390 1.00 0.00 H HETATM 127 H76 UNL 1 -7.342 2.147 1.304 1.00 0.00 H HETATM 128 H77 UNL 1 -5.686 1.980 0.703 1.00 0.00 H HETATM 129 H78 UNL 1 -6.660 0.590 3.253 1.00 0.00 H HETATM 130 H79 UNL 1 -4.978 0.652 2.604 1.00 0.00 H HETATM 131 H80 UNL 1 -4.627 2.405 3.863 1.00 0.00 H HETATM 132 H81 UNL 1 -6.361 2.596 4.227 1.00 0.00 H HETATM 133 H82 UNL 1 -5.724 3.384 2.748 1.00 0.00 H CONECT 1 2 52 53 54 CONECT 2 3 55 56 CONECT 3 4 57 58 CONECT 4 5 59 60 CONECT 5 6 6 61 CONECT 6 7 62 CONECT 7 8 63 64 CONECT 8 9 65 66 CONECT 9 10 67 68 CONECT 10 11 69 70 CONECT 11 12 71 72 CONECT 12 13 73 74 CONECT 13 14 75 76 CONECT 14 15 15 16 CONECT 16 17 CONECT 17 18 37 77 CONECT 18 19 78 79 CONECT 19 20 CONECT 20 21 21 22 CONECT 22 23 80 81 CONECT 23 24 82 83 CONECT 24 25 84 85 CONECT 25 26 86 87 CONECT 26 27 88 89 CONECT 27 28 90 91 CONECT 28 29 92 93 CONECT 29 30 30 94 CONECT 30 31 95 CONECT 31 32 96 97 CONECT 32 33 98 99 CONECT 33 34 100 101 CONECT 34 35 102 103 CONECT 35 36 104 105 CONECT 36 106 107 108 CONECT 37 38 109 110 CONECT 38 39 CONECT 39 40 40 41 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 51 131 132 133 END SMILES for HMDB0243868 (1-Dodecanoyl-2-(9Z-tetradecenoyl)-3-(9Z-hexadecenoyl)-sn-glycerol)CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCC INCHI for HMDB0243868 (1-Dodecanoyl-2-(9Z-tetradecenoyl)-3-(9Z-hexadecenoyl)-sn-glycerol)InChI=1S/C45H82O6/c1-4-7-10-13-16-19-21-22-24-26-29-32-35-38-44(47)50-41-42(40-49-43(46)37-34-31-28-25-18-15-12-9-6-3)51-45(48)39-36-33-30-27-23-20-17-14-11-8-5-2/h14,17,19,21,42H,4-13,15-16,18,20,22-41H2,1-3H3 Structure for HMDB0243868 (1-Dodecanoyl-2-(9Z-tetradecenoyl)-3-(9Z-hexadecenoyl)-sn-glycerol)3D Structure for HMDB0243868 (1-Dodecanoyl-2-(9Z-tetradecenoyl)-3-(9Z-hexadecenoyl)-sn-glycerol) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C45H82O6 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 719.145 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 718.61114036 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 3-(dodecanoyloxy)-2-(tetradec-9-enoyloxy)propyl hexadec-9-enoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 3-(dodecanoyloxy)-2-(tetradec-9-enoyloxy)propyl hexadec-9-enoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C45H82O6/c1-4-7-10-13-16-19-21-22-24-26-29-32-35-38-44(47)50-41-42(40-49-43(46)37-34-31-28-25-18-15-12-9-6-3)51-45(48)39-36-33-30-27-23-20-17-14-11-8-5-2/h14,17,19,21,42H,4-13,15-16,18,20,22-41H2,1-3H3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | IDWYMMYRNPSLDA-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Glycerolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Triradylcglycerols | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Triacylglycerols | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aliphatic acyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
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Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
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Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesUnderivatized
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Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biospecimen Locations |
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Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways |
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Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | 76464521 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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