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CHEBI:201013 - Herbarone

ChEBI IDCHEBI:201013
ChEBI NameHerbarone
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SubmitterMetaboLights
DownloadsMolfile
FormulaC16H20O6
Net Charge0
Average Mass308.330
Monoisotopic Mass308.12599
SMILESCOc1cc(OC)c2c(c1)C(=O)[C@@H]1C[C@@H](O)C[C@@]2(O)[C@@H]1CO
InChIInChI=1S/C16H20O6/c1-21-9-4-11-14(13(5-9)22-2)16(20)6-8(18)3-10(15(11)19)12(16)7-17/h4-5,8,10,12,17-18,20H,3,6-7H2,1-2H3/t8-,10-,12-,16-/m1/s1
InChIKeyKKVJAMUGDMBKBM-ISTPORRPSA-N
Species of MetaboliteComponentSourceComments
Torula herbarum (ncbitaxon:646131) - PubMed (23043498)
ChEBI Ontology
Outgoing Relation(s)
Herbarone (CHEBI:201013) is a tetralins (CHEBI:36786)
IUPAC Name 
(1R,9R,11R,13S)-1,11-dihydroxy-13-(hydroxymethyl)-3,5-dimethoxytricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
Manual XrefsDatabases
28666252ChemSpider