LMFA07050137 LIPID_MAPS_STRUCTURE_DATABASE 70 72 0 0 0 0 999 V2000 11.0922 -12.5235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4248 -12.0386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8373 -13.3081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7573 -12.5235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0122 -13.3081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3222 -13.9756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3466 -16.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0893 -16.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6319 -16.9770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9175 -16.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2031 -16.9770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6605 -15.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9175 -15.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6605 -14.5020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2315 -14.5020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9459 -14.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3749 -13.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2480 -12.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6605 -12.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0730 -12.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9459 -13.2644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2315 -12.8519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0893 -12.8519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7393 -12.8519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3893 -12.8519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9143 -12.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9143 -13.6769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5643 -12.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5643 -13.6769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9143 -12.8519 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.5643 -12.8519 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.9727 -12.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5273 -13.9756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7023 -14.8006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3523 -14.8006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5273 -14.8006 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.5273 -15.6256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8767 -12.2686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4901 -12.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2124 -11.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2045 -12.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4901 -13.6456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0330 -11.6011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9189 -12.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2045 -14.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9189 -13.6455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6333 -12.4080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0893 -17.8020 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8037 -19.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8037 -18.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5181 -17.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2328 -19.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2328 -18.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9472 -17.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6616 -18.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3762 -17.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0906 -18.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8050 -17.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5194 -18.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3775 -19.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3775 -18.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6629 -17.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6629 -16.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 -16.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2338 -17.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2338 -16.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6630 -19.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9485 -19.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2341 -19.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5195 -19.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 1 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 6 0 0 0 4 32 1 1 0 0 0 5 4 1 0 0 0 0 5 33 1 6 0 0 0 9 7 1 0 0 0 0 7 8 1 0 0 0 0 10 9 1 0 0 0 0 13 10 1 0 0 0 0 10 11 2 0 0 0 0 12 14 1 0 0 0 0 13 12 1 0 0 0 0 16 14 1 0 0 0 0 16 15 2 0 0 0 0 16 21 1 0 0 0 0 19 17 1 0 0 0 0 17 23 1 0 0 0 0 19 18 1 0 0 0 0 21 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 6 0 0 0 23 30 1 0 0 0 0 30 24 1 0 0 0 0 24 31 1 0 0 0 0 31 25 1 0 0 0 0 32 25 1 0 0 0 0 30 26 2 0 0 0 0 30 27 1 0 0 0 0 31 28 2 0 0 0 0 31 29 1 0 0 0 0 33 36 1 0 0 0 0 36 34 1 0 0 0 0 36 35 1 0 0 0 0 36 37 2 0 0 0 0 39 38 1 0 0 0 0 40 38 1 0 0 0 0 41 39 2 0 0 0 0 42 39 1 0 0 0 0 43 40 2 0 0 0 0 44 41 1 0 0 0 0 43 41 1 0 0 0 0 45 42 2 0 0 0 0 46 44 2 0 0 0 0 47 44 1 0 0 0 0 46 45 1 0 0 0 0 48 50 1 0 0 0 0 50 49 2 0 0 0 0 50 51 1 0 0 0 0 51 53 1 0 0 0 0 53 52 2 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 8 48 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 59 65 2 0 0 0 0 65 66 1 0 0 0 0 64 66 1 0 0 0 0 60 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 M END > LMFA07050137 > (9Z,12Z,15Z)-3-oxoicosatrienoyl-CoA > 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z,12Z,15Z)-3-oxoicosa-9,12,15-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate} > C41H66N7O18P3S > 1069.34 > Fatty Acyls [FA] > Fatty esters [FA07] > Fatty acyl CoAs [FA0705] > - > (9Z,12Z,15Z)-3-ketoeicosatrienoyl-CoA;(9Z,12Z,15Z)-3-ketoeicosatrienoyl-coenzyme A;(9Z,12Z,15Z)-3-ketoicosatrienoyl-CoA;(9Z,12Z,15Z)-3-ketoicosatrienoyl-coenzyme A;(9Z,12Z,15Z)-3-oxoeicosatrienoyl-CoA;(9Z,12Z,15Z)-3-oxoeicosatrienoyl-coenzyme A;(9Z,12Z,15Z)-3-oxoicosatrienoyl-coenzyme A > JNPQHWUFHAXGTJ-OIOULCSKSA-N > InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h7-8,10-11,13-14,27-28,30,34-36,40,52-53H,4-6,9,12,15-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b8-7-,11-10-,14-13-/t30-,34-,35-,36+,40-/m1/s1 > [C@@H]1([C@H](O)[C@H](OP(=O)(O)O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(CC(CCCCC/C=C\C/C=C\C/C=C\CCCC)=O)=O)C)O1)N1C=NC2C(N)=NC=NC1=2 > - > - > 74139 > CoA 20:4;O > - > - > 71581013 > - > Fatty Acyls [FA]; Fatty Acyls [FA]; Fatty Acyls [FA]; Fatty Acyls [FA]; Fatty Acyls [FA]; Fatty Acyls [FA] > Fatty Acids and Conjugates [FA01]; Fatty Acids and Conjugates [FA01]; Fatty Acids and Conjugates [FA01]; Fatty Acids and Conjugates [FA01]; Fatty Acids and Conjugates [FA01]; Fatty Acids and Conjugates [FA01] > Unsaturated fatty acids [FA0103]; Branched fatty acids [FA0102]; Oxo fatty acids [FA0106]; Hydroxy fatty acids [FA0105]; Amino fatty acids [FA0110]; Carbocyclic fatty acids [FA0114] > -; -; -; -; -; - > - > - $$$$