LMFA07050321 LIPID_MAPS_STRUCTURE_DATABASE 57 59 0 0 0 0 999 V2000 14.5036 -3.2977 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.8362 -2.8129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2487 -4.0824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1687 -3.2977 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4237 -4.0824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7336 -4.7499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7579 -7.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5007 -7.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0434 -7.7513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3290 -7.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6145 -7.7513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0718 -6.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3290 -6.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0718 -5.2763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6429 -5.2763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3573 -4.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7863 -4.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6593 -2.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0718 -3.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4843 -2.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3573 -4.0386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6428 -3.6261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5007 -3.6261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1507 -3.6261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8007 -3.6261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3257 -2.8011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3257 -4.4512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9757 -2.8011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9757 -4.4512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3257 -3.6261 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.9757 -3.6261 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.3841 -3.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9387 -4.7499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1137 -5.5749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7637 -5.5749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9387 -5.5749 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.9387 -6.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2882 -3.0429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9014 -3.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6238 -2.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6158 -3.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9014 -4.4199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4443 -2.3754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3303 -3.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6159 -4.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3303 -4.4197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.0447 -3.1822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2152 -7.3388 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.9297 -8.5763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9297 -7.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6441 -7.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3586 -7.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0731 -7.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7875 -7.7513 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 13.5020 -7.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7875 -8.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5020 -8.1638 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 13 10 1 0 0 0 0 10 9 1 0 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 11 2 0 0 0 0 12 14 1 0 0 0 0 16 14 1 0 0 0 0 13 12 1 0 0 0 0 16 15 2 0 0 0 0 16 21 1 0 0 0 0 21 19 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 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 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 32 25 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 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 54 57 1 0 0 0 0 M CHG 1 54 1 M END > LMFA07050321 > gamma-butyrobetainyl-CoA > 4-trimethylammoniobutanoyl-CoA > C28H50N8O17P3S > 895.22 > Fatty Acyls [FA] > Fatty esters [FA07] > Fatty acyl CoAs [FA0705] > - > 4-trimethylammoniobutanoyl-coenzyme A;gamma-butyrobetainyl-coenzyme A > QAMRRBGWSPTAEJ-SVHODSNWSA-O > InChI=1S/C28H49N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,39-40H,6-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p+1/t17-,21-,22-,23+,27-/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)[C@@H](O)C(=O)NCCC(=O)NCCSC(CCC[N+](C)(C)C)=O)O1)N1C=NC2C(N)=NC=NC1=2 > - > - > 61517 > - > - > - > 50909836 > - > 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] > -; -; -; -; - > - > - $$$$