Terminology Service for NFDI4Health
3-oxocholoyl-CoA(4-)
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http://purl.obolibrary.org/obo/CHEBI_136700
A steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 3-oxocholoyl-CoA; major species at pH 7.3.
Term info
Label
3-oxocholoyl-CoA(4-)
Subsets
3_STAR
charge
-4
formula
C45H68N7O20P3S
has obo namespace
chebi_ontology
has related synonym
3-dehydrocholyl-CoA(4-), 7alpha,12alpha-dihydroxy-3-oxochol-24-oyl-CoA, 3-oxo-cholyl-CoA(4-)
id
CHEBI:136700
inchi
InChI=1S/C45H72N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-24,26-31,34,36-38,42,54-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-4/t23-,24+,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1
inchikey
DABYNUYNLLSQQV-QROUSYAVSA-J
mass
1152.045
monoisotopicmass
1151.34746
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(C[C@H]([C@@]56[H])O)[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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