Marvin 06300815442D 27 29 0 0 1 0 999 V2000 0.0000 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 0.6674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2695 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7846 -0.6674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0945 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0396 -1.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0396 1.4521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8242 1.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5546 2.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8242 2.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5387 1.2945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0396 2.7869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5387 2.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2531 1.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2531 2.5320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5387 3.7695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -0.4849 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 -2.0963 -0.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 0.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8108 -0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5252 -0.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2396 -0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5252 -1.7224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2396 0.3400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9541 -0.8974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 1 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 3 8 1 1 0 0 0 3 4 1 0 0 0 0 4 6 1 6 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 6 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 12 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 M CHG 1 19 1 M END > CHEBI:8944 > S-adenosyl-4-methylthio-2-oxobutanoic acid > A sulfonium compound comprising 4-methylthio-2-oxobutanoic acid having an adenosin-5'-yl group attached to the sulfur. > 3 > {[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(3-carboxy-3-oxopropyl)methylsulfonium; S-Adenosyl-4-methylthio-2-oxobutanoate; (3-carboxy-3-oxopropyl)(5'-deoxyadenosin-5'-yl)(methyl)sulfonium > (3-carboxy-3-oxopropyl)(5'-deoxyadenosin-5'-yl)(methyl)sulfanium > C15H20N5O6S > 398.41540 > 398.11288 > 1 > C[S+](CCC(=O)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 > InChI=1S/C15H19N5O6S/c1-27(3-2-7(21)15(24)25)4-8-10(22)11(23)14(26-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-6,8,10-11,14,22-23H,2-4H2,1H3,(H2-,16,17,18,24,25)/p+1/t8-,10-,11-,14-,27?/m1/s1 > UOKVQQMBGVMXPU-CJPDYEHRSA-O > C04425 $$$$