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CHEBI:8196 - phytuberin

ChEBI IDCHEBI:8196
ChEBI Namephytuberin
Stars
DefinitionA sesquiterpenoid commonly found in potatoes.
Last Modified24 June 2015
DownloadsMolfile
FormulaC17H26O4
Net Charge0
Average Mass294.391
Monoisotopic Mass294.18311
SMILES[H][C@@]1(C(C)(C)OC(C)=O)CC[C@@]2(C)CO[C@]3(C)C=CO[C@]23C1
InChIInChI=1S/C17H26O4/c1-12(18)21-14(2,3)13-6-7-15(4)11-20-16(5)8-9-19-17(15,16)10-13/h8-9,13H,6-7,10-11H2,1-5H3/t13-,15+,16-,17-/m1/s1
InChIKeyYARAJYKHRCCDLG-XLNGHYISSA-N
Species of MetaboliteComponentSourceComments
Centella asiatica (ncbitaxon:48106) - MetaboLights (MTBLS175)
Solanum tuberosum (ncbitaxon:4113) trunk bark (BTO:0001494) PubMed (556731)
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
phytuberin (CHEBI:8196) has role plant metabolite (CHEBI:76924)
phytuberin (CHEBI:8196) is a acetate ester (CHEBI:47622)
phytuberin (CHEBI:8196) is a cyclic ether (CHEBI:37407)
phytuberin (CHEBI:8196) is a organic heterotricyclic compound (CHEBI:26979)
phytuberin (CHEBI:8196) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
2-[(3aR,5aS,8R,9aR)-3a,5a-dimethyl-5,5a,6,7,8,9-hexahydro-3aH-furo[3,2-c][2]benzofuran-8-yl]propan-2-yl acetate
Synonym  Source
AC1L9CQ2ChEBI
Manual XrefsDatabases
C09709KEGG COMPOUND
C00003172KNApSAcK
HMDB0035754HMDB
Registry NumbersSources
Reaxys:1255858Reaxys
CAS:37209-50-0KEGG COMPOUND
CAS:37209-50-0ChemIDplus
Citations