| Record Information |
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| HMDB Status | predicted |
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| Creation Date | 2024-02-21 00:13:04 UTC |
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| Update Date | 2025-03-21 18:32:55 UTC |
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| HMDB ID | HMDB0127909 |
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| Metabolite Identification |
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| DeepMet ID | DMID00093375 |
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| Name | 2-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-3-hydroxy-7-sulfino-3,4-dihydro-2H-1-benzopyran-5-olate |
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| Frequency | 29.9 |
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| Structure | |
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| Chemical Formula | C21H22O12S |
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| Molecular Mass | 498.0832 |
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| SMILES | O=C(O)C1OC(Oc2cccc(C3Oc4cc(S(=O)O)cc(O)c4CC3O)c2)C(O)C(O)C1O |
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| InChI Key | FUUGGIXFRMXOOX-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | phenylpropanoids and polyketides |
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| Class | flavonoids |
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| Subclass | flavonoid glycosides |
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| Direct Parent | flavonoid o-glucuronides |
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| Geometric Descriptor | aromatic heteropolycyclic compounds |
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| Alternative Parents | 1-benzopyrans1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoids3-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 |
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| Substituents | phenol ethermonocyclic benzene moiety3-hydroxyflavonoidcarbonyl groupethercarboxylic acidglucuronic acid or derivatives1-benzopyranflavansulfinic acid derivativeo-glucuronide1-hydroxy-2-unsubstituted benzenoidmonosaccharidealkyl aryl etherorganosulfur compoundcarboxylic acid derivativepyran carboxylic acidflavonoid-3p-o-glucuronidesulfinic acid1-o-glucuronidebeta-hydroxy acidsaccharideorganic oxideacetalaromatic heteropolycyclic compoundchromaneoxaneflavan-3-olorganoheterocyclic compoundalcoholbenzopyranpyran carboxylic acid or derivatives5-hydroxyflavonoidhydroxy acid1-hydroxy-4-unsubstituted benzenoidoxacyclemonocarboxylic acid or derivativesorganic oxygen compoundpyransecondary alcoholhydrocarbon derivativebenzenoidphenoxy compoundorganooxygen compound |
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