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CHEBI:222000 - Herbarumin I

ChEBI IDCHEBI:222000
ChEBI NameHerbarumin I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC12H20O4
Net Charge0
Average Mass228.288
Monoisotopic Mass228.13616
SMILESCCC[C@H]1OC(=O)CCC/C=C\[C@H](O)[C@@H]1O
InChIInChI=1S/C12H20O4/c1-2-6-10-12(15)9(13)7-4-3-5-8-11(14)16-10/h4,7,9-10,12-13,15H,2-3,5-6,8H2,1H3/b7-4-/t9-,10+,12-/m0/s1
InChIKeyIZFXFVSOQMEZKB-RVUUCJLMSA-N
Species of MetaboliteComponentSourceComments
Phoma herbarum (ncbitaxon:73001) - DOI (10.1016/s0040-4020(00)00469-5)
ChEBI Ontology
Outgoing Relation(s)
Herbarumin I (CHEBI:222000) is a oxacycle (CHEBI:38104)
IUPAC Name 
(2R,3S,4S,5Z)-3,4-dihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
Manual XrefsDatabases
78438232ChemSpider