Terminology Service for NFDI4Health
3-oxodeoxycholoyl-CoA(4-)
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http://purl.obolibrary.org/obo/CHEBI_136701
A steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 3-oxodeoxycholoyl-CoA; major species at pH 7.3.
Term info
Label
3-oxodeoxycholoyl-CoA(4-)
Subsets
3_STAR
charge
-4
formula
C45H68N7O19P3S
has obo namespace
chebi_ontology
has related synonym
3-oxo-DC-CoA(4-), 12alpha-hydroxy-3-oxocholan-24-oyl-CoA, 3-ketodeoxycholoyl-CoA(4-), 3-dehydrodeoxycholoyl-CoA(4-)
id
CHEBI:136701
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)/p-4/t24-,25-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1
inchikey
DUXMITADCRRTKI-REQADMJUSA-J
mass
1136.046
monoisotopicmass
1135.35255
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
Term relations
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