CHEBI:220613 - Roccellatol

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Roccellatol
ChEBI ID CHEBI:220613
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C12H16O7
Net Charge 0
Average Mass 272.253
Monoisotopic Mass 272.08960
InChI InChI=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
InChIKey OXQDOVRVEZWKRU-UWVGGRQHSA-N
SMILES O=C(OC[C@H](O)[C@@H](O)CO)C1=C(O)C=C(C)C=C1O
Metabolite of Species Details
Roccella montagnei (NCBI:txid91946) See: PubMed
ChEBI Ontology
Outgoing 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 Xref Database
78440676 ChemSpider
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