EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:5994 - isochamaejasmin

ChEBI IDCHEBI:5994
ChEBI Nameisochamaejasmin
Stars
DefinitionA biflavonoid that consists of two units of 5,7,4'-trihydroxyflavanone joined together at position 3 and 3''.
Last Modified12 June 2015
DownloadsMolfile
FormulaC30H22O10
Net Charge0
Average Mass542.496
Monoisotopic Mass542.12130
SMILES[H][C@]1([C@]2([H])C(=O)c3c(O)cc(O)cc3O[C@H]2c2ccc(O)cc2)C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H/t25-,26+,29+,30-
InChIKeyRNQBLQALVMHBKH-SQYWJIFTSA-N
Species of MetaboliteComponentSourceComments
Stellera chamaejasme (ncbitaxon:142738) root (BTO:0001188) PubMed (16141313)
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)
isochamaejasmin (CHEBI:5994) has role plant metabolite (CHEBI:76924)
isochamaejasmin (CHEBI:5994) is a biflavonoid (CHEBI:50128)
isochamaejasmin (CHEBI:5994) is a hydroxyflavone (CHEBI:24698)
IUPAC Name 
(2R,2'S,3S,3'R)-5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-2,2',3,3'-tetrahydro-4H,4'H-[3,3'-bi-1-benzopyran]-4,4'-dione
Synonym  Source
3,3''-BinaringeninKEGG COMPOUND
Manual XrefsDatabases
C09758KEGG COMPOUND
C00000972KNApSAcK
LMPK12040001LIPID MAPS
Registry NumbersSources
Reaxys:5198900Reaxys
CAS:93859-63-3KEGG COMPOUND
Citations