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CHEBI:87438 - lithocholyl-CoA(4−)

ChEBI IDCHEBI:87438
ChEBI Namelithocholyl-CoA(4−)
Stars
ASCII Namelithocholyl-CoA(4-)
DefinitionAn acyl-CoA(4−) that is the tetraanion of lithocholyl-CoA, arising from deprotonation of phosphate and diphosphate functions; major species at pH 7.3.
Last Modified3 April 2017
Submitternhn
DownloadsMolfile
FormulaC45H70N7O18P3S
Net Charge-4
Average Mass1122.075
Monoisotopic Mass1121.37328
SMILES[H][C@]12CC[C@@]3([H])[C@]4([H])CC[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]5O[C@@H](n6cnc7c(N)ncnc76)[C@H](O)[C@@H]5OP(=O)([O-])[O-])[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C45H74N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-32,36-38,42,53,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t25-,26-,27-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1
InChIKeyMHVCMYOMCROIEL-FYYKUXHTSA-J
ChEBI Ontology
Outgoing Relation(s)
lithocholyl-CoA(4−) (CHEBI:87438) is a 3α-hydroxy bile acid CoA thioester(4−) (CHEBI:138842)
lithocholyl-CoA(4−) (CHEBI:87438) is a acyl-CoA(4−) (CHEBI:58342)
lithocholyl-CoA(4−) (CHEBI:87438) is conjugate base of lithocholyl-CoA (CHEBI:87769)
Incoming Relation(s)
lithocholyl-CoA (CHEBI:87769) is conjugate acid of lithocholyl-CoA(4−) (CHEBI:87438)
Synonyms  Source
lithocholyl-coenzyme A(4−)ChEBI
lithocholoyl-coenzyme A(4−)ChEBI
lithocholoyl-CoA(4−)ChEBI
UniProt Name  Source
lithocholoyl-CoAUniProt
Citations