CHEBI:65088 - docosanoyl-CoA

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ChEBI Name docosanoyl-CoA
ChEBI ID CHEBI:65088
Definition A very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of docosanoic (behenic) acid.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C43H78N7O17P3S
Net Charge 0
Average Mass 1090.105
Monoisotopic Mass 1089.43878
InChI InChI=1S/C43H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h30-32,36-38,42,53-54H,4-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/t32-,36-,37-,38+,42-/m1/s1
InChIKey NDDZLVOCGALPLR-GNSUAQHMSA-N
SMILES [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCCCCCCCCCCCCCCCCCCCC)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Roles Classification
Chemical Role(s): acyl donor
Any donor that can transfer acyl groups between molecular entities.
(via acyl-CoA )
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ChEBI Ontology
Outgoing docosanoyl-CoA (CHEBI:65088) has functional parent docosanoic acid (CHEBI:28941)
docosanoyl-CoA (CHEBI:65088) is a very long-chain fatty acyl-CoA (CHEBI:61910)
docosanoyl-CoA (CHEBI:65088) is conjugate acid of docosanoyl-CoA(4−) (CHEBI:65059)
Incoming docosanoyl-CoA(4−) (CHEBI:65059) is conjugate base of docosanoyl-CoA (CHEBI:65088)
IUPAC Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(docosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}
Synonyms Sources
behenoyl-CoA KEGG COMPOUND
behenoyl-coenzyme A ChEBI
behenyl CoA MetaCyc
Behenyl-coenzyme A ChemIDplus
docosanoyl-coenzyme A ChEBI
Manual Xrefs Databases
C16528 KEGG COMPOUND
CPD-10279 MetaCyc
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Registry Numbers Types Sources
21148613 Reaxys Registry Number Reaxys
24330-89-0 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
2051161 PubMed citation Europe PMC
3958710 PubMed citation Europe PMC
9546340 PubMed citation Europe PMC
Last Modified
06 February 2019