3-hydroxyadipyl-CoA

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Basic information

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)CC(O)CCC(=O)O
InChIKey: OTEACGAEDCIMBS-FOLKQPSDSA-N
Molecular formula: C27H44N7O20P3S
Average molar mass: 911.7 g/mol
Monoisotopic mass: 911.15746899

Overview

3-hydroxyadipyl-CoA is an acyl-CoA that results from formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-hydroxyadipic acid. It is a conjugate acid of a 3-hydroxyadipyl-CoA(5-).

Names & identifiers

Preferred name: 3-hydroxyadipyl-CoA
IUPAC: 6-[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]ethylsulfanyl]-4-hydroxy-6-oxohexanoic acid

Names & synonyms

3-hydroxyadipyl-CoA3-hydroxyadipoyl-CoA3-hydroxyadipoyl-coenzyme AS-(5-carboxy-3-hydroxypentanoyl)-CoAS-(5-carboxy-3-hydroxypentanoyl)-coenzyme A25157-96-43'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxy-3-hydroxypentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}SCHEMBL217525orb3022340SCHEMBL29399606CHEBI:71038DTXSID701343646

Show more names

LMFA07050211TXB-006056-((2-(3-((2R)-4-(((((((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)-2-hydroxy-3,3-dimethylbutanamido)propanamido)ethyl)thio)-4-hydroxy-6-oxohexanoic acidCID9543337; (Acyl-CoA); [M+H]+;Q271392683-hydroxyadipoyl-CoA;3-hydroxyadipoyl-coenzyme A;S-(5-carboxy-3-hydroxypentanoyl)-CoA;S-(5-carboxy-3-hydroxypentanoyl)-coenzyme A6-[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]ethylsulfanyl]-4-hydroxy-6-oxohexanoic acid

Database identifiers

PubChem CID: 9543337

Properties

Computed structural properties

XLogP: -6.5
Topological polar surface area: 446 Å²
Hydrogen bond donors: 11
Hydrogen bond acceptors: 25
Rotatable bonds: 25
Heavy atoms: 58
Formal charge: 0
Complexity: 1,580

Experimental & physicochemical properties

LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Fatty acyl CoAs [FA0705]

Related reactions

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Compound notes

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