Terminology Service < Semantic Lookup Platform

3-oxo bile acid CoA thioester(4-)

http://purl.obolibrary.org/obo/CHEBI_138843

A steroidal acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of any 3-oxo bile acid; major species at pH 7.3.

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Term info

Label

3-oxo bile acid CoA thioester(4-)

Subsets

3_STAR

charge

-4

formula

C45H68N7O18P3S

has obo namespace

chebi_ontology

has related synonym

a 3-oxo bile acid CoA

CHEBI:138843

inchi

InChI=1S/C45H72N7O18P3S/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/h23-26,28-32,36-38,42,56-57H,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?,28?,29-,30?,31?,32-,36-,37-,38+,42-,44+,45-/m1/s1

inchikey

URZYEVFFDFMJGU-FNIFKXOHSA-J

mass

1120.047

monoisotopicmass

1119.35763

smiles

[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CCC5[C@@]4(CCC6[C@]7(CCC(CC7CCC56)=O)C)C)[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O

Term relations

Subclass of:

steroidal acyl-CoA(4-)