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CHEBI:136701 - 3-oxodeoxycholoyl-CoA(4−)

Default Structure
ChEBI IDCHEBI:136701
ChEBI Name3-oxodeoxycholoyl-CoA(4−)
Stars
ASCII Name3-oxodeoxycholoyl-CoA(4-)
DefinitionA steroidal acyl-CoA(4−) obtained by deprotonation of phosphate and diphosphate functions of 3-oxodeoxycholoyl-CoA; major species at pH 7.3.
Last Modified30 April 2018
Submitternhn
DownloadsMolfile
FormulaC45H68N7O19P3S
Net Charge-4
Average Mass1136.058
Monoisotopic Mass1135.35255
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(C[C@H](O)[C@@]4(C)[C@@]3([H])CC[C@]4([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]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)([O-])[O-])[C@@]1(C)CCC(=O)C2
InChIInChI=1S/C45H72N7O19P3S/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/h22-25,27-32,36-38,42,54,57-58H,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-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1
InChIKeyDUXMITADCRRTKI-REQADMJUSA-J
ChEBI Ontology
Outgoing Relation(s)
3-oxodeoxycholoyl-CoA(4−) (CHEBI:136701) is a 3-oxo bile acid CoA thioester(4−) (CHEBI:138843)
3-oxodeoxycholoyl-CoA(4−) (CHEBI:136701) is a steroidal acyl-CoA(4−) (CHEBI:131622)
3-oxodeoxycholoyl-CoA(4−) (CHEBI:136701) is conjugate base of 3-oxodeoxycholoyl-CoA (CHEBI:137537)
Incoming Relation(s)
3-oxodeoxycholoyl-CoA (CHEBI:137537) is conjugate acid of 3-oxodeoxycholoyl-CoA(4−) (CHEBI:136701)
Synonyms  Source
3-dehydrodeoxycholoyl-CoA(4−)ChEBI
3-ketodeoxycholoyl-CoA(4−)ChEBI
3-oxo-DC-CoA(4−)SUBMITTER
UniProt Name  Source
12α-hydroxy-3-oxocholan-24-oyl-CoAUniProt
Manual XrefsDatabases
3-OXO-DEOXYCHOLYL-COAMetaCyc
Citations