LMFA07050253 LIPID_MAPS_STRUCTURE_DATABASE 69 71 0 0 0 0 999 V2000 10.8537 -15.0460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1863 -14.5611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5988 -15.8306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5188 -15.0460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7738 -15.8306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0837 -16.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1080 -19.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8508 -19.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3935 -19.4995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6791 -19.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9646 -19.4995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4219 -17.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6791 -18.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4219 -17.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 -17.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7074 -16.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1364 -15.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0094 -14.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4219 -15.3744 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8344 -14.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7074 -15.7869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9929 -15.3744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8508 -15.3744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5008 -15.3744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1508 -15.3744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6758 -14.5494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6758 -16.1994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3258 -14.5494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3258 -16.1994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6758 -15.3744 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 7.3258 -15.3744 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 8.7342 -14.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2888 -16.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4638 -17.3231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1138 -17.3231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2888 -17.3231 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 9.2888 -18.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6383 -14.7911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2515 -15.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9739 -14.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9659 -14.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2515 -16.1681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7944 -14.1236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6804 -15.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9660 -16.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6804 -16.1680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3948 -14.9305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5653 -19.0870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2798 -20.3245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2798 -19.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7087 -20.3245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9943 -19.0870 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9943 -18.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7087 -19.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4232 -19.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1377 -19.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8521 -18.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8521 -19.0870 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.5666 -19.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2811 -19.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9956 -19.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7100 -18.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7100 -19.0870 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 13.4245 -19.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1390 -19.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8534 -19.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5679 -18.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5679 -19.0870 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 16.2824 -19.4995 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 52 1 0 0 0 0 52 54 1 0 0 0 0 54 51 2 0 0 0 0 52 53 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 58 1 0 0 0 0 58 57 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 63 1 0 0 0 0 63 62 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 68 1 0 0 0 0 68 67 1 0 0 0 0 68 69 1 0 0 0 0 M END > LMFA07050253 > 3-oxopristanoyl-CoA > 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2,6,10,14-tetramethyl-3-oxopentadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate} > C40H70N7O18P3S > 1061.37 > Fatty Acyls [FA] > Fatty esters [FA07] > Fatty acyl CoAs [FA0705] > - > 2,6,10,14-3-oxotetramethylpentadecanoyl-CoA;2,6,10,14-3-oxotetramethylpentadecanoyl-coenzyme A;3-ketopristanoyl-CoA;3-ketopristanoyl-coenzyme A;3-oxopristanoyl-coenzyme A > NQFYRDGBRBDQQG-SVFBWJQPSA-N > InChI=1S/C40H70N7O18P3S/c1-24(2)10-8-11-25(3)12-9-13-26(4)14-15-28(48)27(5)39(53)69-19-18-42-30(49)16-17-43-37(52)34(51)40(6,7)21-62-68(59,60)65-67(57,58)61-20-29-33(64-66(54,55)56)32(50)38(63-29)47-23-46-31-35(41)44-22-45-36(31)47/h22-27,29,32-34,38,50-51H,8-21H2,1-7H3,(H,42,49)(H,43,52)(H,57,58)(H,59,60)(H2,41,44,45)(H2,54,55,56)/t25?,26?,27?,29-,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(C(C)C(CCC(CCCC(CCCC(C)C)C)C)=O)=O)C)O1)N1C=NC2C(N)=NC=NC1=2 > - > - > 15371 > CoA 19:1;O > - > - > 11966108 > - > 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] > -; -; -; -; -; - > - > - $$$$