Basic information
- CAS
10251-08-8- Standard SMILES
CC(C(=O)O)C(=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
MZFOKIKEPGUZEN-UHFFFAOYSA-N- Molecular formula
- C25H40N7O19P3S
- Average molar mass
- 867.6 g/mol
- Monoisotopic mass
- 867.13125424
Overview
(S)-Methylmalonyl-CoA is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
Names & identifiers
- Preferred name
- Coenzyme A, S-(hydrogen methylpropanedioate)
- IUPAC
- 3-[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]ethylsulfanyl]-2-methyl-3-oxopropanoic acid
- English name
- S-?(hydrogen methylpropanedioate)-CoA
- Molecular formula
- C25H40N7O19P3S
- Molecular weight
- 867.61
Names & synonyms
Methylmalonyl Coenzyme A, Free acid10251-08-8Coenzyme A, S-(hydrogen methylpropanedioate)orb2816990SCHEMBL12934617DTXSID80869435MFCD35625475Methylmalonyl CoA; (Acyl-CoA); [M+H]+;NS00123650C3000451-[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 acidS-?(hydrogen methylpropanedioate)-CoA
Database identifiers
- CAS
10251-08-8- PubChem CID
- 613
- DTXSID
DTXSID80869435
Properties
Computed structural properties
- XLogP
- -5.4
- Topological polar surface area
- 426 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 24
- Rotatable bonds
- 22
- Heavy atoms
- 55
- Formal charge
- 0
- Complexity
- 1,530
Physicochemical properties
- Density
- 1.921 · 1.921±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 1.157 · 1.157±0.50(predicted)
Chemistry & industry
Suppliers1 total
上海楷森生物科技有限公司17558870519 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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