Basic information
- CAS
992-67-6- Standard SMILES
CC=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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- InChIKey
KFWWCMJSYSSPSK-CITAKDKDSA-N- Molecular formula
- C25H40N7O17P3S
- Average molar mass
- 835.6 g/mol
- Monoisotopic mass
- 835.141425
Names & identifiers
- Preferred name
- crotonyl-coenzyme A
- 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] but-2-enethioate
- English name
- S-but-2-enoylcoenzyme A
- Molecular formula
- C25H40N7O17P3S
- Molecular weight
- 835.61
Names & synonyms
crotonyl-coenzyme A992-67-6DTXSID30904345Coenzyme A, crotonyl-RefChem:919217DTXCID301766753Crotonyl-CoACROTONYL COENZYME ACoenzyme A, S-crotonateSCHEMBL187862orb1983155Crotonyl Coenzyme A, Free acid
Show more names
but-2-enoyl-CoAEINECS 213-595-9Butenoyl-Coenzyme AS-but-2-enoylcoenzyme ACoenzyme A S-(2-butenoate)5'-O-[[[3-Hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-(1-oxo-2-butenylthio)ethyl]amino]propyl]amino]butyl]phosphono]phosphono]-3'-adenylic acid
SCHEMBL29369953AAA99267MFCD31560858Q27104386S-{(9R)-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-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} but-2-enethioate
Database identifiers
- CAS
992-67-6
Properties
Computed structural properties
- XLogP
- -4.8
- Topological polar surface area
- 389 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 21
- Heavy atoms
- 53
- Formal charge
- 0
- Complexity
- 1,460
Physicochemical properties
- Density
- 1.82 · 1.82±0.1 g/cm3(Predicted)
- pka
- 1.16 · 1.16±0.50(Predicted)
- FDA UNII
- 959 BSX9OA · Q959BSX9OA
Chemistry & industry
Applications
UsesCrotonyl-CoA is an intermediate in the fermentation of butyric acid, and in the metabolism of lysine and tryptophan. Crotonyl-CoA is important in the metabolism of fatty acids and amino acids[1].
Suppliers4 total
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
上海贝万塔生物科技有限公司021-67187366 19901745723 · [email protected]
上海楷森生物科技有限公司17558870519 · [email protected]
上海甄准生物科技有限公司18019219489 18901678489 · [email protected]
Additional notes
DefinitionChEBI: Crotonoyl-CoA is the (E)-isomer of but-2-enoyl-CoA. It is functionally related to a crotonic acid. It is a conjugate acid of a crotonoyl-CoA(4-).
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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