LMFA07050136 LIPID_MAPS_STRUCTURE_DATABASE 68 70 0 0 0 0 999 V2000 13.9287 -3.7808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2613 -3.2959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6738 -4.5654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5938 -3.7808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8488 -4.5654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1587 -5.2329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1830 -7.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9258 -8.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -8.2343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7541 -7.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0396 -8.2343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4969 -6.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7541 -6.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4969 -5.7593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0680 -5.7593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7824 -5.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2114 -4.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0844 -3.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4969 -4.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9094 -3.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7824 -4.5217 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0679 -4.1092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9258 -4.1092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5758 -4.1092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2258 -4.1092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7508 -3.2842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7508 -4.9342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4008 -3.2842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4008 -4.9342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7508 -4.1092 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.4008 -4.1092 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.8092 -3.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3638 -5.2329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5388 -6.0579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1888 -6.0579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3638 -6.0579 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.3638 -6.8829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7133 -3.5259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3265 -4.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0489 -2.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0409 -3.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3265 -4.9029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8694 -2.8584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7554 -4.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0410 -5.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7554 -4.9028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4698 -3.6653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6403 -7.8218 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.3547 -9.0593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3547 -8.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0692 -7.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7837 -8.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4981 -7.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2126 -8.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9271 -7.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6416 -8.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3560 -7.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0705 -8.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8955 -8.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6100 -7.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3244 -8.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1494 -8.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8639 -7.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5784 -8.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2929 -7.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0073 -8.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7218 -7.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7837 -9.0593 0.0000 O 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 8 48 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 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 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 52 68 2 0 0 0 0 M END > LMFA07050136 > (9Z,12Z)-3-oxolinoleoyl-CoA > 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z,12Z)-3-oxooctadeca-9,12-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate} > C39H64N7O18P3S > 1043.32 > Fatty Acyls [FA] > Fatty esters [FA07] > Fatty acyl CoAs [FA0705] > - > (9Z,12Z)-3-ketolinoleoyl-CoA;(9Z,12Z)-3-ketolinoleoyl-coenzyme A;(9Z,12Z)-3-oxolinoleoyl-coenzyme A > XROJENOQBXZHJA-RRNJGNTNSA-N > InChI=1S/C39H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h8-9,11-12,25-26,28,32-34,38,50-51H,4-7,10,13-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b9-8-,12-11-/t28-,32-,33-,34+,38-/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(=O)CCCCC/C=C\C/C=C\CCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2 > - > - > 74090 > CoA 18:3;O > - > - > 71581018 > - > 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] > -; -; -; -; -; - > - > - $$$$