Cyclohexadiene-1-carboxylate coenzyme a
Basic information
- CAS
148471-94-7- 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)C1=CCCC=C1- InChIKey
IHXBZDHPKCDGKN-VBDPZXIHSA-N- Molecular formula
- C28H42N7O17P3S
- Average molar mass
- 873.7 g/mol
- Monoisotopic mass
- 873.15707506
Names & identifiers
- Preferred name
- Cyclohexadiene-1-carboxylate coenzyme a
- IUPAC
- S-[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]ethyl] cyclohexa-1,5-diene-1-carbothioate
- English name
- Cyclohexa-1,5-diene-1-carbonyl-CoA
- Molecular formula
- C28H42N7O17P3S
- Molecular weight
- 873.66
Names & synonyms
DTXSID90933419Cyclohexadiene-1-carboxylate coenzyme aCyclohexa-1,5-dienecarbonyl-Coenzyme ACyclohex-1,5-diene-1-carboxyl-Coenzyme ACyclohexa-1,5-diene-1-carbonyl-Coenzyme AS-1,5-Cyclohexadiene-1-carboxylate coenzyme ACyclohexa-1,5-dienecarbonyl-CoA; (Acyl-CoA); [M+H]+;5'-O-[{[(4-{[3-({2-[(Cyclohexa-1,5-diene-1-carbonyl)sulfanyl]ethyl}imino)-3-hydroxypropyl]imino}-3,4-dihydroxy-2,2-dimethylbutoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)9-{5-O-[{[(4-{[3-({2-[(Cyclohexa-1,5-diene-1-carbonyl)sulfanyl]ethyl}imino)-3-hydroxypropyl]imino}-3,4-dihydroxy-2,2-dimethylbutoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amine1,5 Dienoyl-CoACyclohexa-1,5-diene-1-carbonyl-CoACoenzyme A, S-1,5-cyclohexadiene-1-carboxylate
Database identifiers
- CAS
148471-94-7- PubChem CID
- 440978
- DTXSID
DTXSID90933419- Nikkaji
- J2.773.229A
Properties
Computed structural properties
- XLogP
- -4
- Topological polar surface area
- 389 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 21
- Heavy atoms
- 56
- Formal charge
- 0
- Complexity
- 1,620
Experimental & physicochemical properties
Physical DescriptionSolid
Physicochemical properties
- Density
- 1.82 · 1.82±0.1 g/cm3(Predicted)
- pka
- 1.16 · 1.16±0.50(Predicted)
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Additional notes
DefinitionChEBI: Cyclohexa-1,5-diene-1-carbonyl-CoA is a 2-enoyl-CoA. It is functionally related to a cyclohexa-1,5-diene-1-carboxylic acid and a coenzyme A. It is a conjugate acid of a cyclohexa-1,5-diene-1-carbonyl-CoA(4-).
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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