CHEBI:58810 - deoxycholoyl-CoA(4−)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name deoxycholoyl-CoA(4−)
ChEBI ID CHEBI:58810
ChEBI ASCII Name deoxycholoyl-CoA(4-)
Definition A steroidal acyl-CoA(4−) that is the tetraanion of deoxycholoyl-CoA, arising from deprotonation of phosphate and diphosphate functions.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information ZINC000004096696
Download Molfile XML SDF
Formula C45H70N7O19P3S
Net Charge -4
Average Mass 1138.05900
Monoisotopic Mass 1137.36820
InChI InChI=1S/C45H74N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(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/h22-32,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24-,25-,26-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1
InChIKey YTGXPYMXYISPEB-SIQRDODDSA-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])CC[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 deoxycholoyl-CoA(4−) (CHEBI:58810) has role human metabolite (CHEBI:77746)
deoxycholoyl-CoA(4−) (CHEBI:58810) is a 3α-hydroxy bile acid CoA thioester(4−) (CHEBI:138842)
deoxycholoyl-CoA(4−) (CHEBI:58810) is a steroidal acyl-CoA(4−) (CHEBI:131622)
deoxycholoyl-CoA(4−) (CHEBI:58810) is conjugate base of deoxycholoyl-CoA (CHEBI:50111)
Incoming deoxycholoyl-CoA (CHEBI:50111) is conjugate acid of deoxycholoyl-CoA(4−) (CHEBI:58810)
IUPAC Name
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3α,12α-dihydroxy-5β-cholan-24-oyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonyms Sources
deoxycholoyl-CoA UniProt
deoxycholoyl-CoA tetraanion ChEBI
deoxycholoyl-coenzyme A(4−) ChEBI
deoxycholyl-CoA(4−) ChEBI
deoxycholyl-coenzyme A(4−) ChEBI
Last Modified
04 September 2017