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3-oxodeoxycholoyl-CoA

Go to external page http://purl.obolibrary.org/obo/CHEBI_137537

A choloyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxodeoxycholic acid.

Term info

Label

3-oxodeoxycholoyl-CoA

Synonyms
  • 3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(12alpha-hydroxy-3-oxo-5beta-cholan-24-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
database cross reference
Subsets

3_STAR

IUPAC NAME
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(12alpha-hydroxy-3-oxo-5beta-cholan-24-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} [ IUPAC ]

charge

0

formula

C45H72N7O19P3S

has obo namespace

chebi_ontology

has related synonym

3-oxo-deoxycholoyl-CoA, 3-oxo-DC-CoA, 12alpha-hydroxy-3-oxocholan-24-oyl-CoA, 3-dehydrodeoxycholoyl-CoA, 12alpha-hydroxy-3-oxo-5beta-cholan-24-oyl-CoA, 3-ketodeoxycholoyl-CoA

id

CHEBI:137537

inchi

InChI=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)/t24-,25-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1

inchikey

DUXMITADCRRTKI-REQADMJUSA-N

mass

1140.078

monoisotopicmass

1139.38166

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(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CCC(C[C@]7(CC[C@@]56[H])[H])=O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O