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CHEBI:220613 - Roccellatol

ChEBI IDCHEBI:220613
ChEBI NameRoccellatol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC12H16O7
Net Charge0
Average Mass272.253
Monoisotopic Mass272.08960
SMILESCc1cc(O)c(C(=O)OC[C@H](O)[C@@H](O)CO)c(O)c1
InChIInChI=1S/C12H16O7/c1-6-2-7(14)11(8(15)3-6)12(18)19-5-10(17)9(16)4-13/h2-3,9-10,13-17H,4-5H2,1H3/t9-,10-/m0/s1
InChIKeyOXQDOVRVEZWKRU-UWVGGRQHSA-N
Species of MetaboliteComponentSourceComments
Roccella montagnei (ncbitaxon:91946) - PubMed (28726494)
ChEBI Ontology
Outgoing Relation(s)
Roccellatol (CHEBI:220613) has functional parent salicylic acid (CHEBI:16914)
Roccellatol (CHEBI:220613) is a benzoate ester (CHEBI:36054)
Roccellatol (CHEBI:220613) is a phenols (CHEBI:33853)
IUPAC Name 
[(2S,3S)-2,3,4-trihydroxybutyl] 2,6-dihydroxy-4-methylbenzoate
Manual XrefsDatabases
78440676ChemSpider