EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:212137 - Lithocarpinol A

ChEBI IDCHEBI:212137
ChEBI NameLithocarpinol A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H28O6
Net Charge0
Average Mass424.493
Monoisotopic Mass424.18859
SMILESC=C(C)[C@@H]1Cc2ccc(O)c(C=O)c2[C@@]1(O)c1cc(C)cc2c1O[C@H](C(C)(C)O)CO2
InChIInChI=1S/C25H28O6/c1-13(2)17-10-15-6-7-19(27)16(11-26)22(15)25(17,29)18-8-14(3)9-20-23(18)31-21(12-30-20)24(4,5)28/h6-9,11,17,21,27-29H,1,10,12H2,2-5H3/t17-,21-,25-/m0/s1
InChIKeyGGLYXSROFWLMIH-ADSMNUKGSA-N
Species of MetaboliteComponentSourceComments
Phomopsis (ncbitaxon:34399) - DOI (10.1016/j.cclet.2018.09.018)
ChEBI Ontology
Outgoing Relation(s)
Lithocarpinol A (CHEBI:212137) is a benzodioxine (CHEBI:64096)
IUPAC Name 
(2S,3R)-3,5-dihydroxy-3-[(3S)-3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2-prop-1-en-2-yl-1,2-dihydroindene-4-carbaldehyde
Manual XrefsDatabases
71360618ChemSpider