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CHEBI:191502 - MS 3

Default Structure
ChEBI IDCHEBI:191502
ChEBI NameMS 3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H24O7
Net Charge0
Average Mass388.416
Monoisotopic Mass388.15220
SMILESCC(C)=CCc1c(OC(=O)c2c(C)cc(O)cc2O)cc(CO)c(CO)c1O
InChIInChI=1S/C21H24O7/c1-11(2)4-5-15-18(7-13(9-22)16(10-23)20(15)26)28-21(27)19-12(3)6-14(24)8-17(19)25/h4,6-8,22-26H,5,9-10H2,1-3H3
InChIKeyWTZUCTQSBSDSRG-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Ulmus parvifolia (ncbitaxon:63058)
seed (BTO:0001226) MetaboLights (MTBLS4572)
bark (BTO:0001301) MetaboLights (MTBLS4572)
ChEBI Ontology
Outgoing Relation(s)
MS 3 (CHEBI:191502) is a carbonyl compound (CHEBI:36586)
IUPAC Name 
[3-hydroxy-4,5-bis(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate
Manual XrefsDatabases
90762ChemSpider
HMDB0036557HMDB
Registry NumbersSources
CAS:58265-74-0ChemIDplus