CHEBI:28701 - chenodeoxycholoyl-CoA

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ChEBI Name chenodeoxycholoyl-CoA
ChEBI ID CHEBI:28701
Definition A choloyl-CoA formed by thioester linkage between chenodeoxycholic acid and coenzyme A.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:3589, CHEBI:23095
Supplier Information No supplier information found for this compound.
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Formula C45H74N7O19P3S
Net Charge 0
Average Mass 1142.09212
Monoisotopic Mass 1141.39731
InChI InChI=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
InChIKey IIWDDMINEZBCTG-RUAADODMSA-N
SMILES [H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Source: BioModels - MODEL1507180067 See: PubMed
Homo sapiens (NCBI:txid9606) See: DOI
Roles Classification
Chemical Role(s): acyl donor
Any donor that can transfer acyl groups between molecular entities.
(via acyl-CoA )
Biological Role(s): 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).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 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 Sources
3alpha,7alpha-Dihydroxy-5beta-cholanoyl-CoA KEGG COMPOUND
Chenodeoxycholoyl-CoA KEGG COMPOUND
chenodeoxycholoyl-coenzyme A ChEBI
Manual Xref Database
C05337 KEGG COMPOUND
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Citations Waiting for Citations Types Sources
10817395 PubMed citation Europe PMC
10884298 PubMed citation Europe PMC
11673457 PubMed citation Europe PMC
2722825 PubMed citation Europe PMC
Last Modified
27 January 2016