| Record Information |
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| HMDB Status | predicted |
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| Creation Date | 2024-02-20 23:41:18 UTC |
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| Update Date | 2025-03-21 17:59:01 UTC |
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| HMDB ID | HMDB0127896 |
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| Metabolite Identification |
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| DeepMet ID | DMID00018208 |
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| Name | 2-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-methoxyphenyl}-3-hydroxy-7-sulfino-3,4-dihydro-2H-1-benzopyran-5-olate |
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| Frequency | 228.2 |
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| Structure | |
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| Chemical Formula | C22H24O13S |
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| Molecular Mass | 528.0938 |
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| SMILES | COc1ccc(C2Oc3cc(S(=O)O)cc(O)c3CC2O)cc1OC1OC(C(=O)O)C(O)C(O)C1O |
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| InChI Key | LQJCBZKQFIJJSJ-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-hydroxyflavonoids4'-o-methylated flavonoids5-hydroxyflavonoidsacetalsalkyl aryl ethersanisolesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acidsflavan-3-olsglucuronic acid derivativeshydrocarbon derivativesmethoxybenzenesmonocarboxylic acids and derivativesmonosaccharideso-glucuronidesorganic oxidesorganosulfur compoundsoxacyclic compoundsoxanesphenoxy compoundspyran carboxylic acidssecondary alcoholssulfinic acids |
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| Substituents | phenol ethermonocyclic benzene moiety3-hydroxyflavonoidcarboxylic acid1-benzopyransulfinic acid derivativeo-glucuronidemonosaccharidepyran carboxylic acidflavonoid-3p-o-glucuronidesulfinic acid1-o-glucuronidebeta-hydroxy acidsaccharideacetaloxaneflavan-3-olorganoheterocyclic compoundalcoholbenzopyran5-hydroxyflavonoidmethoxybenzeneanisole4p-methoxyflavonoid-skeletonhydrocarbon 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 alcoholbenzenoidorganooxygen compound |
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