EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:200164 - Penicimarin D

ChEBI IDCHEBI:200164
ChEBI NamePenicimarin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC19H22O11
Net Charge0
Average Mass426.374
Monoisotopic Mass426.11621
SMILESCC(=O)OC[C@H]1O[C@H](OCc2c(C)oc(=O)c3c(O)cc(O)cc23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H22O11/c1-7-11(10-3-9(21)4-12(22)14(10)18(26)29-7)5-28-19-17(25)16(24)15(23)13(30-19)6-27-8(2)20/h3-4,13,15-17,19,21-25H,5-6H2,1-2H3/t13-,15-,16+,17-,19+/m1/s1
InChIKeyLYSRWWLDCUPVGA-YRHQEJDOSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (23477451)
ChEBI Ontology
Outgoing Relation(s)
Penicimarin D (CHEBI:200164) is a isocoumarins (CHEBI:38758)
IUPAC Name 
[(2R,3S,4S,5R,6S)-6-[(6,8-dihydroxy-3-methyl-1-oxoisochromen-4-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Manual XrefsDatabases
30770825ChemSpider