CH3-malonyl-CoA

(2S)-3-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-methyl-3-oxopropanoic acid

Also Known As: CH3-malonyl-CoA|Methylmalonyl coa|methylmalonyl-CoA|D-methylmalonyl-CoA|L-methylmalonyl-CoA|(R)-methylmalonyl-CoA|CH3-malonyl-Coenzyme A|(S)-methyl-malonyl-CoA|methyl-malonyl-coenzyme A|D-methylmalonyl-Coenzyme A|L-methylmalonyl-Coenzyme A|(R)-methylmalonyl-Coenzyme A|(S)-methyl-malonyl-Coenzyme A|(S)-2-Methyl-3-oxopropanoyl-CoA|1-iodo-6-vinyl-1,3,5-cycloheptatriene|J2.389.617F|Coenzyme A,S-[(S)-hydrogen methylpropanedioate]|Coenzyme A, S-[(S)-hydrogen methylpropanedioate]|(20S)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8,20-trimethyl-3,5,10,14,19-pentaoxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphahenicosan-21-oic acid|(2S)-3-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-methyl-3-oxopropanoic acid|(2S)-3-{[2-(3-{3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-2-methyl-3-oxopropanoic acid|Adenosine 3 -phosphoric acid 5 -[diphosphoric acid P2-[2,2-dimethyl-3-hydroxy-3-[[2-[[2-[[(2S)-1,3-dioxo-2-methyl-3-hydroxypropyl]thio]ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester

Molecular Formula	C25H40N7O19P3S
Molecular Weight	867.1312 g/mol
LogP	-5.4
Topological Polar Surface Area	426.0 Ų
Hydrogen Bond Donors	10
Hydrogen Bond Acceptors	24
Rotatable Bonds	22
Exact Mass	867.1312
Monoisotopic Mass	867.1312
Heavy Atoms	55
Complexity	1530.0

Chemical Identifiers

CAS Number	73173-91-8
SMILES	C[C@@H](C(=O)O)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
InChIKey	MZFOKIKEPGUZEN-PNEPRAIJSA-N