3-oxobutanoyl-CoA

HCID 74

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Basic information

Standard SMILES: CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O
InChIKey: OJFDKHTZOUZBOS-UHFFFAOYSA-N
Molecular formula: C25H40N7O18P3S
Average molar mass: 851.6 g/mol
Monoisotopic mass: 851.13633833

Overview

See also: acetoacetyl-CoA (annotation moved to).

Names & identifiers

Preferred name: 3-oxobutanoyl-CoA
IUPAC: S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-oxobutanethioate

Names & synonyms

3-oxobutanoyl-CoARefChem:1068429S-(2-(3-((4-(((5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl)methoxy-hydroxyphosphoryl)oxy-hydroxyphosphoryl)oxy-2-hydroxy-3,3-dimethylbutanoyl)amino)propanoylamino)ethyl) 3-oxobutanethioateAcetoacetyl Coenzyme A, Free acidacetoacetyl-coenzyme aS-Acetoacetate Coenzyme Aorb2816984SCHEMBL4368632DTXSID80862663MFCD34705273C300006S-{1-[5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} 3-oxobutanethioate

Database identifiers

PubChem CID: 74
DTXSID: DTXSID80862663

Properties

Computed structural properties

XLogP: -5.8
Topological polar surface area: 406 Å²
Hydrogen bond donors: 9
Hydrogen bond acceptors: 23
Rotatable bonds: 22
Heavy atoms: 54
Formal charge: 0
Complexity: 1,490

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Compound notes

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