CHEBI:8196 - phytuberin

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name phytuberin
ChEBI ID CHEBI:8196
Definition A sesquiterpenoid commonly found in potatoes.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C17H26O4
Net Charge 0
Average Mass 294.38590
Monoisotopic Mass 294.18311
InChI InChI=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
InChIKey YARAJYKHRCCDLG-XLNGHYISSA-N
SMILES CC(=O)OC(C)(C)[C@@H]1CC[C@@]2(C)CO[C@]3(C)C=CO[C@]23C1
Metabolite of Species Details
Solanum tuberosum (NCBI:txidtxid4113) Found in trunk bark (BTO:0001494). See: PubMed
Centella asiatica (NCBI:txidtxid48106) See: MetaboLights Study
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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
AC1L9CQ2 ChEBI
Manual Xrefs Databases
C00003172 KNApSAcK
C09709 KEGG COMPOUND
HMDB0035754 HMDB
View more database links
Registry Numbers Types Sources
1255858 Reaxys Registry Number Reaxys
37209-50-0 CAS Registry Number KEGG COMPOUND
37209-50-0 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
10777963 PubMed citation Europe PMC
12762747 PubMed citation Europe PMC
24498209 PubMed citation Europe PMC
556731 PubMed citation Europe PMC
IND20430548 Agricola citation Europe PMC
Last Modified
24 June 2015