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CHEBI:187136 - 2,3-dihydroxy-3-[3-(3-methylbut-2-en-1-yl)-4-(sulfooxy)phenyl]propanoic acid

ChEBI IDCHEBI:187136
ChEBI Name2,3-dihydroxy-3-[3-(3-methylbut-2-en-1-yl)-4-(sulfooxy)phenyl]propanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC14H18O8S
Net Charge0
Average Mass346.357
Monoisotopic Mass346.07224
SMILESCC(C)=CCc1cc(C(O)C(O)C(=O)O)ccc1OS(=O)(=O)O
InChIInChI=1S/C14H18O8S/c1-8(2)3-4-9-7-10(12(15)13(16)14(17)18)5-6-11(9)22-23(19,20)21/h3,5-7,12-13,15-16H,4H2,1-2H3,(H,17,18)(H,19,20,21)
InChIKeyYMXCSOFQJSOFRQ-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
2,3-dihydroxy-3-[3-(3-methylbut-2-en-1-yl)-4-(sulfooxy)phenyl]propanoic acid (CHEBI:187136) is a aryl sulfate (CHEBI:37919)
IUPAC Name 
2,3-dihydroxy-3-[3-(3-methylbut-2-enyl)-4-sulooxyphenyl]propanoic acid
Manual XrefsDatabases
HMDB0133275HMDB
74853249ChemSpider