Ketcher 06092109502D 1 1.00000 0.00000 0 61 63 0 1 0 999 V2000 19.1001 -23.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2919 -22.4865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7914 -24.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4836 -23.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7924 -24.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3787 -24.8322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9312 -27.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8308 -28.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0660 -28.4668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2009 -27.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3356 -28.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1004 -26.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2009 -26.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1004 -25.4696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3700 -25.4696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2351 -24.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9656 -23.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6009 -22.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1004 -23.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5999 -22.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2351 -23.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3699 -23.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8308 -23.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8289 -23.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8270 -23.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8298 -22.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8298 -24.4704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8279 -22.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8279 -24.4704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8298 -23.4714 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.8279 -23.4714 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16.5335 -22.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2051 -24.8322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2060 -25.8312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2041 -25.8312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2051 -25.8312 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.2051 -26.8303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0503 -22.7650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7928 -23.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4567 -21.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6580 -22.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7928 -24.4325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4503 -21.9567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5232 -23.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6581 -24.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5232 -24.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3883 -22.9338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6960 -27.9673 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.4264 -27.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2916 -28.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1568 -27.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0220 -28.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8872 -27.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7525 -28.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6176 -27.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4828 -28.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3481 -27.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2133 -28.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0784 -27.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5612 -28.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5612 -29.4658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 1 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 3 6 1 6 0 0 4 32 1 1 0 0 5 4 1 0 0 0 5 33 1 6 0 0 9 7 1 0 0 0 7 8 1 0 0 0 8 48 1 0 0 0 10 9 1 0 0 0 13 10 1 0 0 0 10 11 2 0 0 0 12 14 1 0 0 0 13 12 1 0 0 0 16 14 1 0 0 0 16 15 2 0 0 0 16 21 1 0 0 0 19 17 1 0 0 0 17 23 1 0 0 0 19 18 1 0 0 0 21 19 1 0 0 0 19 20 1 0 0 0 21 22 1 6 0 0 23 30 1 0 0 0 30 24 1 0 0 0 24 31 1 0 0 0 31 25 1 0 0 0 32 25 1 0 0 0 30 26 2 0 0 0 30 27 1 0 0 0 31 28 2 0 0 0 31 29 1 0 0 0 33 36 1 0 0 0 36 34 1 0 0 0 36 35 1 0 0 0 36 37 2 0 0 0 39 38 1 0 0 0 40 38 1 0 0 0 41 39 2 0 0 0 42 39 1 0 0 0 43 40 2 0 0 0 44 41 1 0 0 0 43 41 1 0 0 0 45 42 2 0 0 0 46 44 2 0 0 0 47 44 1 0 0 0 46 45 1 0 0 0 48 60 1 0 0 0 60 49 1 0 0 0 49 50 1 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 52 53 1 0 0 0 53 54 1 0 0 0 54 55 1 0 0 0 55 56 1 0 0 0 56 57 1 0 0 0 57 58 1 0 0 0 58 59 1 0 0 0 60 61 2 0 0 0 M END > CHEBI:15521 > lauroyl-CoA > A medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of lauric (dodecanoic) acid. > 3 > CHEBI:14188; CHEBI:41874; CHEBI:6392; CHEBI:14501; CHEBI:25014 > Lauroyl-coenzyme A; Lauroyl-CoA; Lauroyl coenzyme A; dodecanoyl-coenzyme A; Dodecanoyl-CoA; coenzyme A, S-dodecanoate; C12:0-CoA > 3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(dodecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate) > C33H58N7O17P3S > 949.840 > 949.28228 > 0 > CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N > InChI=1S/C33H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h20-22,26-28,32,43-44H,4-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/t22-,26-,27-,28+,32-/m1/s1 > YMCXGHLSVALICC-GMHMEAMDSA-N > 6244-92-4 > 8033507 > 6244-92-4 > DB03264 > C01832 > LMFA07050340 > DCC > 10652339; 1263766; 15713483; 15849423; 16021622; 16665518; 21349973; 22906002; 24356978; 27815501; 30948713; 31935250; 33885999; 3778940; 627552; 7551821 $$$$