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CHEBI:90894 - (−)-5'-desmethylyatein

ChEBI IDCHEBI:90894
ChEBI Name(−)-5'-desmethylyatein
Stars
ASCII Name(-)-5'-desmethylyatein
DefinitionA butan-4-olide that is (−)-bursehernin bearing an additional hydroxy substituent at position 5 (adjacent to the two methoxy groups).
Last Modified3 March 2016
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC21H22O7
Net Charge0
Average Mass386.400
Monoisotopic Mass386.13655
SMILESCOc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc(O)c1OC
InChIInChI=1S/C21H22O7/c1-24-19-9-13(7-16(22)20(19)25-2)6-15-14(10-26-21(15)23)5-12-3-4-17-18(8-12)28-11-27-17/h3-4,7-9,14-15,22H,5-6,10-11H2,1-2H3/t14-,15+/m0/s1
InChIKeyPFCOJAPJHVVASV-LSDHHAIUSA-N
Species of MetaboliteComponentSourceComments
Sinopodophyllum hexandrum (ncbitaxon:93608) - PubMed (26359402)
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)
(−)-5'-desmethylyatein (CHEBI:90894) has functional parent (−)-bursehernin (CHEBI:90893)
(−)-5'-desmethylyatein (CHEBI:90894) has role plant metabolite (CHEBI:76924)
(−)-5'-desmethylyatein (CHEBI:90894) is a benzodioxoles (CHEBI:38298)
(−)-5'-desmethylyatein (CHEBI:90894) is a butan-4-olide (CHEBI:22950)
(−)-5'-desmethylyatein (CHEBI:90894) is a dimethoxybenzene (CHEBI:51681)
(−)-5'-desmethylyatein (CHEBI:90894) is a lignan (CHEBI:25036)
(−)-5'-desmethylyatein (CHEBI:90894) is a phenols (CHEBI:33853)
IUPAC Name 
(R,4R)-4-[(2H-1,3-benzodioxol-5-yl)methyl]-3-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]oxolan-2-one
Synonyms  Source
3-demethylyateinChEBI
(−)-3-desmethylyateinChEBI
UniProt Name  Source
(−)-5'-demethylyateinUniProt
Manual XrefsDatabases
CPD-18755MetaCyc
Registry NumbersSources
Reaxys:4886287Reaxys
Citations