ChEBI Mrv1652308111919252D 61 63 0 0 1 0 999 V2000 15.7725 -19.0538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.1051 -18.5689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5175 -19.8384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4376 -19.0538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6926 -19.8384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.0025 -20.5059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0268 -23.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7696 -23.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3123 -23.5073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5978 -23.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8834 -23.5073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3407 -21.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5978 -22.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3407 -21.0323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9118 -21.0323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6262 -20.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0551 -19.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9282 -18.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3407 -19.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7532 -18.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6262 -19.7947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9117 -19.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7696 -19.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4196 -19.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0696 -19.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5946 -18.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5946 -20.2072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2446 -18.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2446 -20.2072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5946 -19.3822 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.2446 -19.3822 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.6530 -18.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2076 -20.5059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3826 -21.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0326 -21.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2076 -21.3309 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.2076 -22.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5570 -18.7989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1703 -19.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8927 -18.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8847 -18.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1703 -20.1759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7132 -18.1314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5992 -19.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8847 -20.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5992 -20.1758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3136 -18.9383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4841 -23.0948 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.9130 -23.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6275 -23.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3420 -23.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0564 -23.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7709 -23.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4854 -23.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1998 -23.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9143 -23.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6287 -23.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3433 -23.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0577 -23.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1986 -23.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1986 -24.3323 0.0000 O 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 60 1 0 0 0 0 60 49 1 0 0 0 0 49 50 1 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 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 60 61 2 0 0 0 0 M END > YMDB00530 > YMDB > 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 > C33H58N7O17P3S > 949.837 > 949.282273691 > 17 > 119 > 91.94081506274604 > 0 > 9 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-[(2-{[2-(dodecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid > 1.35 > -1.1799652811479617 > -2.56 > 1 > 3 > -4 > 1.900120734776185 > 0.8209787813398224 > 4.006053268556904 > 363.6299999999999 > 218.24390000000005 > 30 > 0 > 2.59e+00 g/l > lauroyl-coa > 0 > YMDB00530 > lauroyl-CoA > C12:0-CoA; coenzyme A, S-dodecanoate; Dodecanoyl-CoA; Dodecanoyl-Coenzyme A; lauroyl coenzyme a; Lauroyl-CoA; Lauroyl-coenzyme A $$$$