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CHEBI:168519 - 4-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-sulfino-3,4-dihydro-2H-1-benzopyran-2-yl}-2-methoxybenzen-1-olate

ChEBI IDCHEBI:168519
ChEBI Name4-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-sulfino-3,4-dihydro-2H-1-benzopyran-2-yl}-2-methoxybenzen-1-olate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H24O13S
Net Charge0
Average Mass528.488
Monoisotopic Mass528.09376
SMILESCOc1cc(C2Oc3cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc(S(=O)O)c3CC2O)ccc1O
InChIInChI=1S/C22H24O13S/c1-32-14-4-8(2-3-11(14)23)19-12(24)7-10-13(34-19)5-9(6-15(10)36(30)31)33-22-18(27)16(25)17(26)20(35-22)21(28)29/h2-6,12,16-20,22-27H,7H2,1H3,(H,28,29)(H,30,31)
InChIKeyKCUBGFOVOUNRRC-UHFFFAOYSA-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)
4-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-sulfino-3,4-dihydro-2H-1-benzopyran-2-yl}-2-methoxybenzen-1-olate (CHEBI:168519) is a flavonoids (CHEBI:72544)
4-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-sulfino-3,4-dihydro-2H-1-benzopyran-2-yl}-2-methoxybenzen-1-olate (CHEBI:168519) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name 
3,4,5-trihydroxy-6-[[3-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-sulino-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-2-carboxylic acid
Manual XrefsDatabases
HMDB0127801HMDB