| Record Information |
|---|
| HMDB Status | predicted |
|---|
| Creation Date | 2024-02-20 23:53:52 UTC |
|---|
| Update Date | 2025-03-21 18:04:00 UTC |
|---|
| HMDB ID | HMDB0127902 |
|---|
| Metabolite Identification |
|---|
| DeepMet ID | DMID00047855 |
|---|
| Name | 2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-(3,5-dihydroxy-7-sulfino-3,4-dihydro-2H-1-benzopyran-2-yl)benzen-1-olate |
|---|
| Frequency | 69.4 |
|---|
| Structure | |
|---|
| Chemical Formula | C21H22O13S |
|---|
| Molecular Mass | 514.0781 |
|---|
| SMILES | O=C(O)C1OC(Oc2cc(C3Oc4cc(S(=O)O)cc(O)c4CC3O)ccc2O)C(O)C(O)C1O |
|---|
| InChI Key | DLIAKOBKBQKCGV-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Kingdom | organic compounds |
|---|
| Superclass | phenylpropanoids and polyketides |
|---|
| Class | flavonoids |
|---|
| Subclass | flavonoid glycosides |
|---|
| Direct Parent | flavonoid o-glucuronides |
|---|
| Geometric Descriptor | aromatic heteropolycyclic compounds |
|---|
| Alternative Parents | 1-benzopyrans1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoids3-hydroxyflavonoids4'-hydroxyflavonoids5-hydroxyflavonoidsacetalsalkyl aryl ethersbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acidsflavan-3-olsglucuronic acid derivativeshydrocarbon derivativesmonocarboxylic acids and derivativesmonosaccharideso-glucuronidesorganic oxidesorganosulfur compoundsoxacyclic compoundsoxanesphenol ethersphenoxy compoundspyran carboxylic acidssecondary alcoholssulfinic acids |
|---|
| Substituents | phenol ethermonocyclic benzene moiety3-hydroxyflavonoidcarboxylic acid1-benzopyransulfinic acid derivativeo-glucuronidemonosaccharidepyran carboxylic acidflavonoid-3p-o-glucuronidesulfinic acid1-o-glucuronidebeta-hydroxy acidsaccharideacetaloxaneflavan-3-olorganoheterocyclic compoundalcoholbenzopyran5-hydroxyflavonoidphenolhydrocarbon derivativephenoxy compoundcarbonyl groupetherglucuronic acid or derivativesflavan1-hydroxy-2-unsubstituted benzenoidalkyl aryl etherorganosulfur compoundcarboxylic acid derivativeorganic oxidearomatic heteropolycyclic compoundchromanepyran carboxylic acid or derivativeshydroxy acid1-hydroxy-4-unsubstituted benzenoidoxacyclemonocarboxylic acid or derivativesorganic oxygen compoundpyransecondary alcohol4'-hydroxyflavonoidbenzenoidorganooxygen compound |
|---|
