LMFA07050174 LIPID_MAPS_STRUCTURE_DATABASE 58 61 0 0 0 0 999 V2000 2.6684 1.2558 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0010 1.7407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 0.4712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3335 1.2558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5885 0.4712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8984 -0.1963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0773 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3345 -3.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7918 -3.1977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5062 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -3.1977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7634 -1.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5062 -1.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7634 -0.7227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1923 -0.7227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4779 -0.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0489 0.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1759 1.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7634 0.9274 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.3509 1.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4779 0.5149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1924 0.9274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3345 0.9274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6845 0.9274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0345 0.9274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5095 1.7524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5095 0.1024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8595 1.7524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8595 0.1024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5095 0.9274 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.8595 0.9274 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.5489 1.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1035 -0.1963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2785 -1.0213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9285 -1.0213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1035 -1.0213 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.1035 -1.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 1.5107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0662 0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7886 2.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7806 1.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0662 0.1337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6091 2.1782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4951 0.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7807 -0.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4951 0.1338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2095 1.3713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6200 -2.7852 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9055 -4.0227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9055 -3.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1911 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1911 -1.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2379 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2379 -1.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4766 -1.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4766 -0.7227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4766 -3.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4766 -4.0227 0.0000 N 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 52 51 1 0 0 0 0 51 57 2 0 0 0 0 55 52 1 0 0 0 0 55 54 1 0 0 0 0 57 53 1 0 0 0 0 53 54 1 0 0 0 0 55 56 2 0 0 0 0 57 58 1 0 0 0 0 M END > LMFA07050174 > 2-amino-5-oxocyclohex-1-enecarbonyl-CoA > 3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2-amino-5-oxocyclohex-1-enecarbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} > C28H43N8O18P3S > 904.16 > Fatty Acyls [FA] > Fatty esters [FA07] > Fatty acyl CoAs [FA0705] > - > 2-amino-5-oxo-cyclohex-1-enecarboxy-coenzyme A;2-amino-5-oxocyclohex-1-enecarbonyl-coenzyme A > CNGNJOBQFRZLRY-TYHXJLICSA-N > InChI=1S/C28H43N8O18P3S/c1-28(2,22(40)25(41)32-6-5-18(38)31-7-8-58-27(42)15-9-14(37)3-4-16(15)29)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)36-13-35-19-23(30)33-12-34-24(19)36/h12-13,17,20-22,26,39-40H,3-11,29H2,1-2H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,20-,21-,22+,26-/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(C2=C(N)CCC(=O)C2)=O)O1)N1C=NC2C(N)=NC=NC1=2 > - > - > 18206 > - > - > - > 9543129 > - > 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] > -; -; -; -; -; - > - > - $$$$