LMFA07050244 LIPID_MAPS_STRUCTURE_DATABASE 67 69 0 0 0 0 999 V2000 13.7992 -3.7178 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1318 -3.2329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5443 -4.5025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4643 -3.7178 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7193 -4.5025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0292 -5.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0535 -7.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7963 -8.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3390 -8.1713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6246 -7.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9101 -8.1713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3674 -6.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6246 -6.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3674 -5.6963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9385 -5.6963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6529 -5.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0819 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9549 -3.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3674 -4.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7799 -3.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6529 -4.4587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9384 -4.0462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7963 -4.0462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4463 -4.0462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0963 -4.0462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6213 -3.2212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6213 -4.8712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2713 -3.2212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2713 -4.8712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6213 -4.0462 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.2713 -4.0462 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.6797 -3.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2343 -5.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4093 -5.9950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0593 -5.9950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2343 -5.9950 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.2343 -6.8200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5838 -3.4630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1970 -4.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9194 -2.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9114 -3.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1970 -4.8400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7399 -2.7954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6259 -4.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9115 -5.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6259 -4.8398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3403 -3.6023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5108 -7.7588 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.9398 -7.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6542 -8.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3687 -7.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0832 -8.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7976 -7.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5121 -8.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2266 -7.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9411 -8.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6555 -7.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3700 -8.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0845 -7.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7989 -8.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5134 -7.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2253 -8.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2253 -8.9963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6542 -8.9963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2279 -8.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9423 -7.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2279 -8.9963 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 1 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 50 64 2 0 0 0 0 61 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 M END > LMFA07050244 > 3-oxoisoheptadecanoyl-CoA > 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(13-methyl-3-oxohexadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} > C38H66N7O18P3S > 1033.34 > Fatty Acyls [FA] > Fatty esters [FA07] > Fatty acyl CoAs [FA0705] > - > 15-methyl-3-oxohexadecanoyl-CoA;15-methyl-3-oxohexadecanoyl-coenzyme A;15-methyl-3-oxopalmitoyl-CoA;15-methyl-3-oxopalmitoyl-coenzyme;3-oxoisoheptadecanoyl-coenzyme A > RNYKJLHCAKTRHT-DUPKZGIXSA-N > InChI=1S/C38H66N7O18P3S/c1-25(2)14-12-10-8-6-5-7-9-11-13-15-26(46)20-29(48)67-19-18-40-28(47)16-17-41-36(51)33(50)38(3,4)22-60-66(57,58)63-65(55,56)59-21-27-32(62-64(52,53)54)31(49)37(61-27)45-24-44-30-34(39)42-23-43-35(30)45/h23-25,27,31-33,37,49-50H,5-22H2,1-4H3,(H,40,47)(H,41,51)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/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)CC(=O)CCCCCCCCCCCC(C)C)C)O1)N1C=NC2C(N)=NC=NC1=2 > - > - > 71453 > CoA 17:1;O > - > SLM:000000279 > 70680311 > - > 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] > -; -; -; -; -; - > - > - $$$$