LMFA07050145 LIPID_MAPS_STRUCTURE_DATABASE 66 68 0 0 0 0 999 V2000 12.2287 -3.6085 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5613 -3.1236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9738 -4.3931 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8938 -3.6085 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1488 -4.3931 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4587 -5.0606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4830 -7.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2258 -8.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7685 -8.0620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0541 -7.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3396 -8.0620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7969 -6.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0541 -6.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7969 -5.5870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3680 -5.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0824 -5.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5114 -4.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3844 -3.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7969 -3.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2094 -3.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0824 -4.3494 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3679 -3.9369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2258 -3.9369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8758 -3.9369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5258 -3.9369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0508 -3.1119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0508 -4.7619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7008 -3.1119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7008 -4.7619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0508 -3.9369 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.7008 -3.9369 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.1092 -3.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6638 -5.0606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8388 -5.8856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4888 -5.8856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6638 -5.8856 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.6638 -6.7106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0133 -3.3536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6265 -3.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3489 -2.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3409 -3.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6265 -4.7306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1694 -2.6861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0554 -3.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3410 -5.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0554 -4.7305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7698 -3.4930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9403 -7.6495 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.3693 -7.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0837 -8.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7982 -7.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5127 -8.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2271 -7.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9416 -8.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6561 -7.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3706 -8.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0850 -7.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7995 -8.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5140 -7.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2284 -8.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9429 -7.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6548 -8.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6548 -8.8870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6574 -8.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3718 -7.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6574 -8.8870 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 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 62 1 0 0 0 0 62 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 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 59 60 1 0 0 0 0 60 61 1 0 0 0 0 62 63 2 0 0 0 0 61 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 M END > LMFA07050145 > (E)-isoheptadec-2-enoyl-CoA > 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-15-methylhexadec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate} > C38H66N7O17P3S > 1017.34 > Fatty Acyls [FA] > Fatty esters [FA07] > Fatty acyl CoAs [FA0705] > - > (E)-15-methylhexadec-2-enoyl-CoA;(E)-15-methylhexadec-2-enoyl-coenzyme A;(E)-isoheptadec-2-enoyl-coenzyme A > VBRJJZPJXKSQLS-ISKWTRNVSA-N > InChI=1S/C38H66N7O17P3S/c1-26(2)16-14-12-10-8-6-5-7-9-11-13-15-17-29(47)66-21-20-40-28(46)18-19-41-36(50)33(49)38(3,4)23-59-65(56,57)62-64(54,55)58-22-27-32(61-63(51,52)53)31(48)37(60-27)45-25-44-30-34(39)42-24-43-35(30)45/h15,17,24-27,31-33,37,48-49H,5-14,16,18-23H2,1-4H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/b17-15+/t27-,31-,32-,33+,37-/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(=O)/C=C/CCCCCCCCCCCC(C)C)C)O1)N1C=NC2C(N)=NC=NC1=2 > - > - > 72006 > CoA 17:1 > - > SLM:000000283 > 70680354 > - > 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] > Unsaturated fatty acids [FA0103]; Branched fatty acids [FA0102]; Hydroxy fatty acids [FA0105]; Amino fatty acids [FA0110]; Carbocyclic fatty acids [FA0114] > -; -; -; -; - > - > - $$$$