Unii-lnb9ycj9F9
Basic information
- CAS
524-14-1- Standard SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)O- InChIKey
LTYOQGRJFJAKNA-VFLPNFFSSA-N- Molecular formula
- C24H38N7O19P3S
- Average molar mass
- 853.6 g/mol
- Monoisotopic mass
- 853.11560417
Overview
Omega-carboxyacyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of any alpha,-dicarboxylic acid. It is functionally related to an alpha,omega-dicarboxylic acid. It is a conjugate acid of an omega-carboxyacyl-CoA(5-).
Names & identifiers
- Preferred name
- Unii-lnb9ycj9F9
- IUPAC
- 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]-3-oxopropanoic acid
- English name
- S-(hydrogen malonyl)coenzyme A
- Molecular formula
- C24H38N7O19P3S
- Molecular weight
- 853.58
Names & synonyms
UNII-LNB9YCJ9F9SCHEMBL14593552CHEBI:37555MCC7955EINECS 208-353-4Malonyl-CoAmalony-coaS-Malonyl-CoAMalonyl Coenzyme AMalonyl-CoA-sodium-saltS-(Carboxyacetyl)coenzyme AS-(hydrogen malonyl)coenzyme A
Show more names
Coenzyme A, S-(hydrogen propanedioate)coenzyme A malonyl derivative, tetralithium saltAdenosine 5'-[diphosphoric acid β-[(R)-4-[[2-[[2-(carboxyacetylthio)ethyl]carbamoyl]ethyl]amino]-4-oxo-3-hydroxy-2,2-dimethylbutyl]]3'-phosphoric acid
Database identifiers
- CAS
524-14-1- PubChem CID
- 10663
- ChEBI
CHEBI:37555- Nikkaji
- J1.573.784K
Properties
Computed structural properties
- XLogP
- -5.9
- Topological polar surface area
- 426 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 24
- Rotatable bonds
- 22
- Heavy atoms
- 54
- Formal charge
- 0
- Complexity
- 1,490
Physicochemical properties
- Density
- 1.95 · 1.95±0.1 g/cm3(Predicted)
- pka
- 1.16 · 1.16±0.50(Predicted)
- FDA UNII
- 9 YCJ9F9 · LNB9YCJ9F9
Chemistry & industry
Applications
UsesMalonyl CoA is a substrate for fatty acid biosynthesis and an inhibitor of fatty acid oxidation. Malonyl CoA is also a reversible inhibitor of mitochondrial carnitine palmitoyltransferase (CPT) 1[1][2].
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: The S-malonyl derivative of coenzyme A.
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Related reactions
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Compound notes
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