EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:219239 - Calopin B

ChEBI IDCHEBI:219239
ChEBI NameCalopin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC13H16O6
Net Charge0
Average Mass268.265
Monoisotopic Mass268.09469
SMILESC[C@@H]1COC(=O)[C@@H](O)[C@H]1c1ccc(CO)c(O)c1O
InChIInChI=1S/C13H16O6/c1-6-5-19-13(18)12(17)9(6)8-3-2-7(4-14)10(15)11(8)16/h2-3,6,9,12,14-17H,4-5H2,1H3/t6-,9-,12+/m1/s1
InChIKeyNJZFGSWJVGTAJR-JSTDYGSISA-N
Species of MetaboliteComponentSourceComments
Caloboletus calopus (ncbitaxon:141855) - PubMed (17091435)
ChEBI Ontology
Outgoing Relation(s)
Calopin B (CHEBI:219239) is a catechols (CHEBI:33566)
IUPAC Name 
(3S,4R,5S)-4-[2,3-dihydroxy-4-(hydroxymethyl)phenyl]-3-hydroxy-5-methyloxan-2-one
Manual XrefsDatabases
13174622ChemSpider