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CHEBI:80745 - Isovaltrate

ChEBI IDCHEBI:80745
ChEBI NameIsovaltrate
Stars
DownloadsMolfile
FormulaC22H30O8
Net Charge0
Average Mass422.474
Monoisotopic Mass422.19407
SMILES[H][C@]12C(=C[C@H](OC(C)=O)[C@]13CO3)C(COC(=O)CC(C)C)=CO[C@H]2OC(=O)CC(C)C
InChIInChI=1S/C22H30O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1
InChIKeyXLACUABANMZLCJ-KVJIRVJXSA-N
ChEBI Ontology
Outgoing Relation(s)
Isovaltrate (CHEBI:80745) is a fatty acid ester (CHEBI:35748)
Manual XrefsDatabases
C00010581KNApSAcK
C16809KEGG COMPOUND
Registry NumbersSources
CAS:31078-10-1KEGG COMPOUND