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CHEBI:168983 - 2-hydroxy-3-[3-(4-hydroxy-3-methylbut-2-en-1-yl)-4-(sulfooxy)phenyl]propanoic acid

ChEBI IDCHEBI:168983
ChEBI Name2-hydroxy-3-[3-(4-hydroxy-3-methylbut-2-en-1-yl)-4-(sulfooxy)phenyl]propanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC14H18O8S
Net Charge0
Average Mass346.357
Monoisotopic Mass346.07224
SMILESC/C(=C\Cc1cc(CC(O)C(=O)O)ccc1OS(=O)(=O)O)CO
InChIInChI=1S/C14H18O8S/c1-9(8-15)2-4-11-6-10(7-12(16)14(17)18)3-5-13(11)22-23(19,20)21/h2-3,5-6,12,15-16H,4,7-8H2,1H3,(H,17,18)(H,19,20,21)/b9-2+
InChIKeyDUVQSVXZSFHSGQ-XNWCZRBMSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
2-hydroxy-3-[3-(4-hydroxy-3-methylbut-2-en-1-yl)-4-(sulfooxy)phenyl]propanoic acid (CHEBI:168983) is a aryl sulfate (CHEBI:37919)
IUPAC Name 
2-hydroxy-3-[3-[(E)-4-hydroxy-3-methylbut-2-enyl]-4-sulooxyphenyl]propanoic acid
Manual XrefsDatabases
74853246ChemSpider