LMFA07050295 LIPID_MAPS_STRUCTURE_DATABASE 61 63 0 0 0 999 V2000 41.0120 -10.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.2038 -9.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.7033 -11.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3955 -10.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.7043 -11.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.2905 -12.3212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8431 -15.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7426 -15.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9779 -15.9558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1127 -15.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2475 -15.9558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0123 -13.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1127 -14.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0123 -12.9587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2819 -12.9587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1470 -12.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8775 -11.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5127 -10.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0123 -10.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5118 -10.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1470 -11.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2818 -10.9604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.7426 -10.9604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.7407 -10.9604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.7388 -10.9604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.7417 -9.9614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.7417 -11.9595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.7398 -9.9614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.7398 -11.9595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.7417 -10.9604 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 36.7398 -10.9604 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 38.4453 -10.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.1169 -12.3212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.1179 -13.3202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.1160 -13.3202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.1169 -13.3202 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 39.1169 -14.3193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.9621 -10.2541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.7047 -10.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.3685 -9.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.5698 -10.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.7047 -11.9216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.3621 -9.4457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.4351 -10.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.5699 -12.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.4351 -11.9214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.3002 -10.4229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.6079 -15.4563 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 35.4731 -16.9549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.4731 -15.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3382 -15.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2035 -15.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2025 -15.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.0678 -15.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.9329 -15.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.9319 -15.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.7972 -15.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.6624 -15.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.5276 -15.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3928 -15.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.2580 -15.4563 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 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 2 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 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 M END > LMFA07050295 > 3Z,6Z-dodecadienoyl-CoA > 3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3Z,6Z)-dodeca-3,6-dienoyl]sulfanyl}ethyl)amino]-3-hydroxy-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} > C33H54N7O17P3S > 945.25 > Fatty Acyls [FA] > Fatty esters [FA07] > Fatty acyl CoAs [FA0705] > - > cis,cis-3,6-dodecadienoyl-coenzyme A;cis,cis-dodeca-3,6-dienoyl-coenzyme A > KEPSPLQXVPROMK-ASJCJLDXSA-N > InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h8-9,11-12,20-22,26-28,32,43-44H,4-7,10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b9-8-,12-11-/t22-,26-,27-,28+,32-/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(C/C=C\C/C=C\CCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2 > - > - > 28002 > CoA 12:2 > - > - > 11966165 > - > 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] > -; -; -; -; - > - > - $$$$