Basic information
- CAS
76109-04-1- 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@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/c1ccccc1- InChIKey
JVNVHNHITFVWIX-KZKUDURGSA-N- Molecular formula
- C30H42N7O17P3S
- Average molar mass
- 897.7 g/mol
- Monoisotopic mass
- 897.15707506
Overview
Cinnamoyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cinnamic acid. It is functionally related to a coenzyme A. It is a conjugate acid of a cinnamoyl-CoA(4-).
Names & identifiers
- Preferred name
- Cinnamoyl-CoA
- IUPAC
- S-[2-[3-[[(2R)-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]ethyl] (E)-3-phenylprop-2-enethioate
- English name
- cinnamoyl-coenzyme A
- Molecular formula
- C30H42N7O17P3S
- Molecular weight
- 897.68
Names & synonyms
Cinnamoyl-coabenzylideneacetyl-CoA3-phenylacryloyl-CoAbeta-phenylacryloyl-CoA6YVQ9P5RATbenzylideneacetyl-coenzyme A3-phenylacryloyl-coenzyme Abeta-phenylacryloyl-coenzyme A3-phenylprop-2-enoyl-coenzyme ACHEBI:15463DTXSID501030398S-[2-[3-[[(2R)-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]ethyl] (E)-3-phenylprop-2-enethioate
Show more names
Cinnamyl-Coenzyme ACinnamyl CoA(E)-Cinmoyl-coACoenzyme A Impurity 29(E)-Cinnamoyl-coAAbsolute stereochemistryCoenzyme A, S-[(2E)-3-phenyl-2-propenoate]
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-phenylprop-2-enoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}3'-phosphoadenosine 5'-(3-((3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-((3-oxo-3-((2-((3-phenylprop-2-enoyl)sulfanyl)ethyl)amino)propyl)amino)butyl) dihydrogen diphosphate)S-(2-(3-(((2R)-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)ethyl) (E)-3-phenylprop-2-enethioateRefChem:1081886DTXCID50151548976109-04-1Cinnamoyl-coenzyme A(E)-cinnamoyl-CoA
Database identifiers
- CAS
76109-04-1- PubChem CID
- 6444037
- DTXSID
DTXSID501030398- ChEBI
CHEBI:15463- UNII
- 6YVQ9P5RAT
- Nikkaji
- J1.050.827D
Properties
Computed structural properties
- XLogP
- -3.6
- Topological polar surface area
- 389 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 22
- Heavy atoms
- 58
- Formal charge
- 0
- Complexity
- 1,590
Physicochemical properties
- InChIKey
- JVNVHNHITFVWIX-KZKUDURGSA-N
- FDA UNII
- 6 YVQ9P5RAT · 6YVQ9P5RAT
Chemistry & industry
Applications
Uses(E)-Cinnamoyl-coA ((E)-Cinnamoyl-coenzyme A) is a substrate of 2-hydroxyglutaryl-CoA dehydratase[1].
Suppliers16 total
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Additional notes
DefinitionChEBI: The (E)-isomer of cinnamoyl-CoA.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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