CHEBI:175879 - Deacetylisovaltrate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Deacetylisovaltrate
ChEBI ID CHEBI:175879
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C20H28O7
Net Charge 0
Average Mass 380.437
Monoisotopic Mass 380.18350
InChI InChI=1S/C20H28O7/c1-11(2)5-16(22)24-8-13-9-25-19(27-17(23)6-12(3)4)18-14(13)7-15(21)20(18)10-26-20/h7,9,11-12,15,18-19,21H,5-6,8,10H2,1-4H3
InChIKey XIQPIDYOUNZVOS-UHFFFAOYSA-N
SMILES O1C2(C3C(=CC2O)C(=COC3OC(=O)CC(C)C)COC(=O)CC(C)C)C1
ChEBI Ontology
Outgoing Deacetylisovaltrate (CHEBI:175879) is a iridoid monoterpenoid (CHEBI:50563)
IUPAC Name
[6-hydroxy-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate
Manual Xrefs Databases
35014031 ChemSpider
HMDB0035840 HMDB
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