CHEBI:57373 - choloyl-CoA(4−)

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ChEBI Name choloyl-CoA(4−)
ChEBI ID CHEBI:57373
ChEBI ASCII Name choloyl-CoA(4-)
Definition An acyl-CoA(4−) that is the tetraanion of choloyl-CoA, arising from deprotonation of phosphate and diphosphate functions.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C45H70N7O20P3S
Net Charge -4
Average Mass 1154.05800
Monoisotopic Mass 1153.36311
InChI InChI=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
InChIKey ZKWNOTQHFKYUNU-JGCIYWTLSA-J
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])C[C@H](O)[C@]12C
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) See: DOI
Roles Classification
Biological Role(s): human metabolite
Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 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 Sources
choloyl-CoA UniProt
choloyl-CoA tetraanion ChEBI
choloyl-coenzyme A(4−) ChEBI
cholyl-CoA(4−) ChEBI
cholyl-coenzyme A(4−) ChEBI
Last Modified
01 September 2017