Terminology Service for NFDI4Health
lithocholyl-CoA(4-)
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http://purl.obolibrary.org/obo/CHEBI_87438
An acyl-CoA(4-) that is the tetraanion of lithocholyl-CoA, arising from deprotonation of phosphate and diphosphate functions; major species at pH 7.3.
Term info
Label
lithocholyl-CoA(4-)
Subsets
3_STAR
charge
-4
formula
C45H70N7O18P3S
has obo namespace
chebi_ontology
has related synonym
lithocholoyl-CoA(4-), lithocholyl-coenzyme A(4-), lithocholoyl-CoA, lithocholoyl-coenzyme A(4-)
id
CHEBI:87438
inchi
InChI=1S/C45H74N7O18P3S/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/h23-32,36-38,42,53,56-57H,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-,27-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1
inchikey
MHVCMYOMCROIEL-FYYKUXHTSA-J
mass
1122.063
monoisotopicmass
1121.37328
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(CC[C@@]6([C@]7(CC[C@H](C[C@]7(CC[C@@]56[H])[H])O)C)[H])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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