Terminology Service for NFDI4Health
3-(methylthio)propanoyl-CoA(4-)
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http://purl.obolibrary.org/obo/CHEBI_82815
An acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-(methylthio)propanoyl-CoA; major species at pH 7.3.
Term info
Label
3-(methylthio)propanoyl-CoA(4-)
Subsets
3_STAR
charge
-4
formula
C25H38N7O17P3S2
has obo namespace
chebi_ontology
has related synonym
3-(methylsulfanyl)propanoyl-CoA
id
CHEBI:82815
inchi
InChI=1S/C25H42N7O17P3S2/c1-25(2,20(36)23(37)28-6-4-15(33)27-7-9-54-16(34)5-8-53-3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,18-,19-,20+,24-/m1/s1
inchikey
SIEFLYWJLBNLAM-CITAKDKDSA-J
mass
865.65900
monoisotopicmass
865.10004
smiles
CSCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Term relations
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