LMFA07050186 LIPID_MAPS_STRUCTURE_DATABASE 68 70 0 0 0 0 999 V2000 13.9842 -11.5603 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3169 -11.0754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7294 -12.3449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6494 -11.5603 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9044 -12.3449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2143 -13.0124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2385 -15.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9813 -16.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5241 -16.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8097 -15.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0952 -16.0138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5525 -14.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8097 -14.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5525 -13.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1236 -13.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8380 -13.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2669 -12.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1400 -11.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5525 -11.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9650 -11.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8380 -12.3012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1234 -11.8887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9813 -11.8887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6313 -11.8887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2813 -11.8887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8063 -11.0637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8063 -12.7137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4563 -11.0637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4563 -12.7137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8063 -11.8887 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.4563 -11.8887 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.8647 -11.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4194 -13.0124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5944 -13.8374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2444 -13.8374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4194 -13.8374 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.4194 -14.6624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7689 -11.3054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3820 -11.8574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1044 -10.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0964 -11.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3820 -12.6824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9250 -10.6379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8110 -11.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0966 -13.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8110 -12.6823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5254 -11.4448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6959 -15.6013 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.4103 -16.8388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4103 -16.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1249 -15.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5538 -15.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2682 -16.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9826 -15.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6972 -16.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4116 -15.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1262 -16.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8406 -15.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5551 -16.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2695 -15.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9839 -16.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6985 -15.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4129 -16.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1275 -15.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1249 -14.7763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8420 -16.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5564 -15.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8394 -16.0138 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 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 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 51 65 1 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 51 68 1 0 0 0 0 68 52 1 0 0 0 0 M END > LMFA07050186 > 2-hydroxystearoyl-CoA > 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxyoctadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} > C39H70N7O18P3S > 1049.37 > Fatty Acyls [FA] > Fatty esters [FA07] > Fatty acyl CoAs [FA0705] > - > 2-hydroxy-C18:0-CoA;2-hydroxyoctadecanoyl-CoA;2-hydroxyoctadecanoyl-coenzyme A;2-hydroxystearoyl-coenzyme A > OJQMIXCIJFLULT-WRPLWBMRSA-N > InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(47)38(52)68-22-21-41-29(48)19-20-42-36(51)33(50)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-32(63-65(53,54)55)31(49)37(62-28)46-26-45-30-34(40)43-25-44-35(30)46/h25-28,31-33,37,47,49-50H,4-24H2,1-3H3,(H,41,48)(H,42,51)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t27?,28-,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(C(CCCCCCCCCCCCCCCC)O)=O)C)O1)N1C=NC2C(N)=NC=NC1=2 > - > - > 74138 > CoA 18:0;O > - > - > 57349632 > - > 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] > -; -; -; -; - > - > - $$$$