Basic information
- CAS
5060-32-2- Standard SMILES
CCCCCC(=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
OEXFMSFODMQEPE-HDRQGHTBSA-N- Molecular formula
- C27H46N7O17P3S
- Average molar mass
- 865.7 g/mol
- Monoisotopic mass
- 865.18837519
Overview
Hexanoyl-CoA is a medium-chain fatty acyl-CoA having hexanoyl as the S-acyl group. It has a role as a mouse metabolite, an Escherichia coli metabolite and a human metabolite. It is a saturated fatty acyl-CoA and a medium-chain fatty acyl-CoA. It is functionally related to a coenzyme A and a hexanoic acid. It is a conjugate acid of a hexanoyl-CoA(4-).
Names & identifiers
- Preferred name
- Hexanoyl-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] hexanethioate
- English name
- [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[3-[2-(2-hexanoylsulfanylethylcarbamoyl)ethylcarbamoyl]-3-hydroxy-2,2-dimethyl-propoxy]-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-oxolan-3-yl]oxyphosphonic acid
- Molecular formula
- C27H46N7O17P3S
- Molecular weight
- 865.68
Names & synonyms
Hexanoyl-CoAhexanoyl-coenzyme acaproyl-CoACoenzyme A, S-hexanoate5060-32-2n-hexanoyl-CoAcaproyl-coenzyme AS-hexanoyl-CoACoenzyme A, hexanoyl-n-hexanoyl-coenzyme AS-hexanoyl-coenzyme-AS-Hexanoyl-coenzym-A
Show more names
C6:0-CoAS-Hexanoylcoenzyme AAdenosine 3'-phosphoric acid 5'-[diphosphoric acid P2-[(R)-3-hydroxy-2,2-dimethyl-3-[[2-[[2-(hexanoylthio)ethyl]carbamoyl]ethyl]carbamoyl]propyl]] ester[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[3-[2-(2-hexanoylsulfanylethylcarbamoyl)ethylcarbamoyl]-3-hydroxy-2,2-dimethyl-propoxy]-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-oxolan-3-yl]oxyphosphonic acid
CHEBI:27540S-[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] hexanethioate3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(hexanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)3'-phosphoadenosine 5'-(3-((3R)-3-hydroxy-4-((3-((2-(hexanoylsulfanyl)ethyl)amino)-3-oxopropyl)amino)-2,2-dimethyl-4-oxobutyl) 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) hexanethioateRefChem:787427(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-((((((3-((2-((2-(hexanoylsulfanyl)ethyl)carbamoyl)ethyl)carbamoyl)-3-hydroxy-2,2-dimethylpropoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)methyl)-4-hydroxyoxolan-3-yl)oxy)phosphonic acidHexanoyl coenzyme A
Database identifiers
- CAS
5060-32-2- PubChem CID
- 449118
- DTXSID
DTXSID40964834- ChEMBL
CHEMBL1949895- ChEBI
CHEBI:27540- Nikkaji
- J358.059H
Properties
Computed structural properties
- XLogP
- -3.7
- Topological polar surface area
- 389 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 24
- Heavy atoms
- 55
- Formal charge
- 0
- Complexity
- 1,450
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Fatty acyl CoAs [FA0705]
Physical DescriptionSolid
Physicochemical properties
- Density
- 1.76 · 1.76±0.1 g/cm3(Predicted)
- pka
- 1.16 · 1.16±0.50(Predicted)
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Metabolite PathwaysFatty Acid Elongation In Mitochondria
Suppliers5 total
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
南通全益生物科技有限公司+86-0513; 18051384581 · [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]
Additional notes
DefinitionChEBI: A medium-chain fatty acyl-CoA having hexanoyl as the S-acyl group.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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