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CHEBI:28701 - chenodeoxycholoyl-CoA

ChEBI IDCHEBI:28701
ChEBI Namechenodeoxycholoyl-CoA
Stars
DefinitionA choloyl-CoA formed by thioester linkage between chenodeoxycholic acid and coenzyme A.
Secondary ChEBI IDsCHEBI:3589, CHEBI:23095
Last Modified27 January 2016
DownloadsMolfile
FormulaC45H74N7O19P3S
Net Charge0
Average Mass1142.106
Monoisotopic Mass1141.39730
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@@]([H])([C@]([H])(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4OP(=O)(O)O)CC[C@@]3([H])[C@]1([H])[C@H](O)C2
InChIInChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,25+,26-,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1
InChIKeyIIWDDMINEZBCTG-RUAADODMSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Mus musculus (ncbitaxon:10090) - PubMed (19425150) Source: BioModels - MODEL1507180067
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
Biological Roles:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
ChEBI Ontology
Outgoing Relation(s)
chenodeoxycholoyl-CoA (CHEBI:28701) has functional parent chenodeoxycholic acid (CHEBI:16755)
chenodeoxycholoyl-CoA (CHEBI:28701) has role human metabolite (CHEBI:77746)
chenodeoxycholoyl-CoA (CHEBI:28701) has role mouse metabolite (CHEBI:75771)
chenodeoxycholoyl-CoA (CHEBI:28701) is a choloyl-CoAs (CHEBI:23218)
chenodeoxycholoyl-CoA (CHEBI:28701) is conjugate acid of chenodeoxycholoyl-CoA(4−) (CHEBI:62989)
Incoming Relation(s)
chenodeoxycholoyl-CoA(4−) (CHEBI:62989) is conjugate base of chenodeoxycholoyl-CoA (CHEBI:28701)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3α,7α-dihydroxy-5β-cholan-24-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
Chenodeoxycholoyl-CoAKEGG COMPOUND
chenodeoxycholoyl-coenzyme AChEBI
3alpha,7alpha-Dihydroxy-5beta-cholanoyl-CoAKEGG COMPOUND
Manual XrefsDatabases
C05337KEGG COMPOUND
Citations