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CHEBI:15516 - biotinyl-CoA

ChEBI IDCHEBI:15516
ChEBI Namebiotinyl-CoA
Stars
DefinitionAn acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of biotin.
Secondary ChEBI IDsCHEBI:3111, CHEBI:13908, CHEBI:22886
Last Modified2 January 2025
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC31H50N9O18P3S2
Net Charge0
Average Mass993.842
Monoisotopic Mass993.19281
SMILES[H][C@]12CS[C@@H](CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)(O)O)[C@@]1([H])NC(=O)N2
InChIInChI=1S/C31H50N9O18P3S2/c1-31(2,25(44)28(45)34-8-7-19(41)33-9-10-62-20(42)6-4-3-5-18-21-16(12-63-18)38-30(46)39-21)13-55-61(52,53)58-60(50,51)54-11-17-24(57-59(47,48)49)23(43)29(56-17)40-15-37-22-26(32)35-14-36-27(22)40/h14-18,21,23-25,29,43-44H,3-13H2,1-2H3,(H,33,41)(H,34,45)(H,50,51)(H,52,53)(H2,32,35,36)(H2,38,39,46)(H2,47,48,49)/t16-,17+,18-,21-,23+,24+,25-,29+/m0/s1
InChIKeyWNMONPKUDXWVKE-AJQVAGRLSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
biotinyl-CoA (CHEBI:15516) has functional parent biotin (CHEBI:15956)
biotinyl-CoA (CHEBI:15516) is a acyl-CoA (CHEBI:17984)
biotinyl-CoA (CHEBI:15516) is conjugate acid of biotinyl-CoA(4−) (CHEBI:57370)
Incoming Relation(s)
biotinyl-CoA(4−) (CHEBI:57370) is conjugate base of biotinyl-CoA (CHEBI:15516)
IUPAC Name 
S-{(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-3λ5,5λ5-diphosphaheptadecan-17-yl} 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanethioate
Synonyms  Source
Biotinyl-CoAKEGG COMPOUND
biotinyl-coenzyme AChEBI
Manual XrefsDatabases
C01894KEGG COMPOUND
LMFA07050291LIPID MAPS
Citations