CHEBI:62989 - chenodeoxycholoyl-CoA(4−)

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ChEBI Name chenodeoxycholoyl-CoA(4−)
ChEBI ID CHEBI:62989
ChEBI ASCII Name chenodeoxycholoyl-CoA(4-)
Definition A steroidal acyl-CoA(4−) resulting from the removal of all four protons from the phosphate groups of chenodeoxycholoyl-CoA. Major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Kristian Axelsen
Supplier Information
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Formula C45H70N7O19P3S
Net Charge -4
Average Mass 1138.05900
Monoisotopic Mass 1137.36820
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)/p-4/t24-,25+,26-,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1
InChIKey IIWDDMINEZBCTG-RUAADODMSA-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])CC[C@]12C
ChEBI Ontology
Outgoing chenodeoxycholoyl-CoA(4−) (CHEBI:62989) is a 3α-hydroxy bile acid CoA thioester(4−) (CHEBI:138842)
chenodeoxycholoyl-CoA(4−) (CHEBI:62989) is a steroidal acyl-CoA(4−) (CHEBI:131622)
chenodeoxycholoyl-CoA(4−) (CHEBI:62989) is conjugate base of chenodeoxycholoyl-CoA (CHEBI:28701)
Incoming chenodeoxycholoyl-CoA (CHEBI:28701) is conjugate acid of chenodeoxycholoyl-CoA(4−) (CHEBI:62989)
Synonyms Sources
chenodeoxycholoyl-CoA UniProt
chenodeoxycholoyl-coenzyme A(4−) ChEBI
Manual Xref Database
CPD-10556 MetaCyc
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Last Modified
13 March 2017