CHEBI:169406 - [4-({[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)-2,6-dihydroxyphenyl]oxidanesulfonic acid

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ChEBI Name [4-({[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)-2,6-dihydroxyphenyl]oxidanesulfonic acid
ChEBI ID CHEBI:169406
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H18O14S
Net Charge 0
Average Mass 538.430
Monoisotopic Mass 538.04173
InChI InChI=1S/C22H18O14S/c23-10-5-12(24)11-7-18(20(34-17(11)6-10)8-1-13(25)19(29)14(26)2-8)35-22(30)9-3-15(27)21(16(28)4-9)36-37(31,32)33/h1-6,18,20,23-29H,7H2,(H,31,32,33)
InChIKey LXQMSJHFJDIKAS-UHFFFAOYSA-N
SMILES S(OC=1C(O)=CC(C(OC2C(OC=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)=O)=CC1O)(O)(=O)=O
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing [4-({[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)-2,6-dihydroxyphenyl]oxidanesulfonic acid (CHEBI:169406) is a catechin (CHEBI:23053)
IUPAC Name
[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-sulooxybenzoate
Manual Xrefs Databases
74854187 ChemSpider
HMDB0141557 HMDB
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