LMFA07050200 LIPID_MAPS_STRUCTURE_DATABASE 62 64 0 0 0 0 999 V2000 14.9545 -3.3408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2872 -2.8559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6997 -4.1254 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6197 -3.3408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8747 -4.1254 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1847 -4.7929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2088 -7.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9516 -7.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4943 -7.7943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7799 -7.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -7.7943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5227 -6.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7799 -6.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5227 -5.3193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0939 -5.3193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 -4.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2372 -4.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1102 -2.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5227 -3.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9352 -2.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 -4.0816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0937 -3.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9516 -3.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6016 -3.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2516 -3.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7766 -2.8441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7766 -4.4941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4266 -2.8441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4266 -4.4941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7766 -3.6691 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.4266 -3.6691 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.8350 -3.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3897 -4.7928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5648 -5.6178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2146 -5.6179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3897 -5.6178 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.3897 -6.4428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7392 -3.0859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.3523 -3.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0747 -2.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0667 -3.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3523 -4.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8953 -2.4184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7813 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0670 -4.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7813 -4.4628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4958 -3.2253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6661 -7.3818 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.0952 -7.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8096 -7.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3806 -7.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3806 -8.6193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5241 -7.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2386 -7.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9531 -7.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6676 -7.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3821 -7.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0966 -7.7945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3821 -6.5570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8096 -8.6193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9531 -6.5568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2386 -8.6193 0.0000 H 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 51 1 0 0 0 0 51 49 1 0 0 0 0 49 50 1 0 0 0 0 51 52 2 0 0 0 0 50 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 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 57 59 2 0 0 0 0 50 60 2 0 0 0 0 55 61 1 4 0 0 0 54 62 1 4 0 0 0 M END > LMFA07050200 > 3,8-dioxooct-5-enoyl-CoA > 3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3,8-dioxooct-5-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} > C29H44N7O19P3S > 919.16 > Fatty Acyls [FA] > Fatty esters [FA07] > Fatty acyl CoAs [FA0705] > - > 3,8-dioxo-5,6-dehydrooctanoyl-CoA;3-oxo-5,6-dehydrosuberyl-CoA semialdehyde > XYGQIZWAZKPGNV-CECATXLMSA-N > InChI=1S/C29H44N7O19P3S/c1-29(2,24(42)27(43)32-8-7-19(39)31-9-11-59-20(40)12-17(38)6-4-3-5-10-37)14-52-58(49,50)55-57(47,48)51-13-18-23(54-56(44,45)46)22(41)28(53-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-4,10,15-16,18,22-24,28,41-42H,5-9,11-14H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/t18-,22-,23-,24+,28-/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)CC(=O)CC([H])=C([H])CC(=O)[H])C)O1)N1C=NC2C(N)=NC=NC1=2 > - > - > 63256 > CoA 8:3;O2 > - > - > 56927763 > - > 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] > -; -; -; -; -; - > - > - $$$$