EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:57373 - choloyl-CoA(4−)

ChEBI IDCHEBI:57373
ChEBI Namecholoyl-CoA(4−)
Stars
ASCII Namecholoyl-CoA(4-)
DefinitionAn acyl-CoA(4−) that is the tetraanion of choloyl-CoA, arising from deprotonation of phosphate and diphosphate functions.
Last Modified1 September 2017
DownloadsMolfile
FormulaC45H70N7O20P3S
Net Charge-4
Average Mass1154.073
Monoisotopic Mass1153.36311
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([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]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)([O-])[O-])[C@]1([H])[C@H](O)C2
InChIInChI=1S/C45H74N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-31,34,36-38,42,53-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-4/t23-,24+,25-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1
InChIKeyZKWNOTQHFKYUNU-JGCIYWTLSA-J
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
choloyl-CoA(4−) (CHEBI:57373) has role human metabolite (CHEBI:77746)
choloyl-CoA(4−) (CHEBI:57373) is a 3α-hydroxy bile acid CoA thioester(4−) (CHEBI:138842)
choloyl-CoA(4−) (CHEBI:57373) is a steroidal acyl-CoA(4−) (CHEBI:131622)
choloyl-CoA(4−) (CHEBI:57373) is conjugate base of choloyl-CoA (CHEBI:15519)
Incoming Relation(s)
choloyl-CoA (CHEBI:15519) is conjugate acid of choloyl-CoA(4−) (CHEBI:57373)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3α,7α,12α-trihydroxy-5β-cholan-24-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}
Synonyms  Source
choloyl-CoA tetraanionChEBI
cholyl-coenzyme A(4−)ChEBI
cholyl-CoA(4−)ChEBI
choloyl-coenzyme A(4−)ChEBI
UniProt Name  Source
choloyl-CoAUniProt