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CHEBI:137679 - ursodeoxycholoyl-CoA(4−)

ChEBI IDCHEBI:137679
ChEBI Nameursodeoxycholoyl-CoA(4−)
Stars
ASCII Nameursodeoxycholoyl-CoA(4-)
DefinitionA steroidal-CoA(4−) obtained by deprotonation of phosphate and diphosphate functions of ursodeoxycholoyl-CoA; major species at pH 7.3.
Last Modified4 September 2017
Submitternhn
DownloadsMolfile
FormulaC45H70N7O19P3S
Net Charge-4
Average Mass1138.074
Monoisotopic Mass1137.36820
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@@]([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]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4OP(=O)([O-])[O-])CC[C@@]3([H])[C@]1([H])[C@@H](O)C2
InChIInChI=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
InChIKeyIIWDDMINEZBCTG-AIDYBKPZSA-J
ChEBI Ontology
Outgoing Relation(s)
ursodeoxycholoyl-CoA(4−) (CHEBI:137679) is a steroidal acyl-CoA(4−) (CHEBI:131622)
ursodeoxycholoyl-CoA(4−) (CHEBI:137679) is conjugate base of ursodeoxycholoyl-CoA (CHEBI:138379)
Incoming Relation(s)
ursodeoxycholoyl-CoA (CHEBI:138379) is conjugate acid of ursodeoxycholoyl-CoA(4−) (CHEBI:137679)
UniProt Name  Source
ursodeoxycholoyl-CoAUniProt
Citations