LMFA07050245 LIPID_MAPS_STRUCTURE_DATABASE 68 70 0 0 0 0 999 V2000 12.2638 -3.4824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5964 -2.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0089 -4.2670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9289 -3.4824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1839 -4.2670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4938 -4.9346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5180 -7.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2609 -7.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8036 -7.9359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0892 -7.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3747 -7.9359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8320 -6.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0892 -6.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8320 -5.4609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4031 -5.4609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1175 -5.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5465 -4.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4194 -3.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8320 -3.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2444 -3.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1175 -4.2234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4029 -3.8109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2609 -3.8109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9109 -3.8109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5609 -3.8109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0859 -2.9859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0859 -4.6359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7359 -2.9859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7359 -4.6359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0859 -3.8109 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.7359 -3.8109 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.1443 -3.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6989 -4.9346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8739 -5.7596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5239 -5.7596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6989 -5.7596 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.6989 -6.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0484 -3.2275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6615 -3.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3840 -2.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3759 -3.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6615 -4.6046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2045 -2.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0905 -3.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3761 -5.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0905 -4.6044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8049 -3.3669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9754 -7.5234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6898 -8.7609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6898 -7.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4044 -7.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1188 -7.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1188 -8.7609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8333 -7.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5478 -7.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2622 -7.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9767 -7.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6912 -7.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4057 -7.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1201 -7.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8346 -7.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5490 -7.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2635 -7.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9780 -7.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6925 -7.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4069 -7.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1214 -7.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4069 -6.6983 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 54 1 0 0 0 0 52 53 2 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 61 62 1 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 66 68 1 0 0 0 0 M END > LMFA07050245 > 3-oxoisooctadecanoyl-CoA > 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(16-methyl-3-oxoheptadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} > C39H68N7O18P3S > 1047.36 > Fatty Acyls [FA] > Fatty esters [FA07] > Fatty acyl CoAs [FA0705] > - > 16-methyl-3-oxoheptadecanoyl-CoA;16-methyl-3-oxoheptadecanoyl-coenzyme A;3-ketoisooctadecanoyl-CoA;3-ketoisooctadecanoyl-coenzyme A;3-oxoisooctadecanoyl-coenzyme A;3-oxoisostearoyl-CoA;3-oxoisostearoyl-coenzyme A > VWIBFNJZEONKKS-LFZQUHGESA-N > InChI=1S/C39H68N7O18P3S/c1-26(2)15-13-11-9-7-5-6-8-10-12-14-16-27(47)21-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(3,4)23-61-67(58,59)64-66(56,57)60-22-28-33(63-65(53,54)55)32(50)38(62-28)46-25-45-31-35(40)43-24-44-36(31)46/h24-26,28,32-34,38,50-51H,5-23H2,1-4H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/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)CCCCCCCCCCCCC(C)C)=O)C)O1)N1C=NC2C(N)=NC=NC1=2 > - > - > 71436 > CoA 18:1;O > - > - > 70680291 > - > 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] > -; -; -; -; -; - > - > - $$$$