| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:39:26 UTC |
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| Update Date | 2025-03-25 00:46:18 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02154526 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C22H22O13S |
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| Molecular Mass | 526.0781 |
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| SMILES | COc1ccc(C2CC(=O)c3cc(S(=O)O)cc(OC4OC(C(=O)O)C(O)C(O)C4O)c3O2)cc1O |
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| InChI Key | XXQOSGWRCQVRKJ-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-8-o-glucuronides |
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| Geometric Descriptor | aromatic heteropolycyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoids3'-hydroxyflavonoids4'-o-methylated flavonoidsacetalsalkyl aryl ethersanisolesaryl alkyl ketonesbeta hydroxy acids and derivativescarboxylic acidschromonesflavanonesflavonoid-8-o-glycosidesglucuronic acid derivativeshydrocarbon derivativesmethoxybenzenesmethoxyphenolsmonocarboxylic acids and derivativesmonosaccharideso-glucuronidesorganic oxidesorganosulfur compoundsoxacyclic compoundsoxanesphenoxy compoundspyran carboxylic acidssecondary alcoholssulfinic acids |
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| Substituents | phenol ethermonocyclic benzene moietycarboxylic acidaryl alkyl ketone1-benzopyranflavanonesulfinic acid derivativeo-glucuronidemethoxyphenolmonosaccharidepyran carboxylic acidsulfinic acidketone1-o-glucuronideflavonoid-8-o-glucuronidebeta-hydroxy acidsaccharideacetalchromoneoxaneorganoheterocyclic compoundalcoholbenzopyranmethoxybenzeneanisole4p-methoxyflavonoid-skeletonphenolhydrocarbon derivativephenoxy compoundaryl ketonecarbonyl groupetherglucuronic acid or derivativesflavan1-hydroxy-2-unsubstituted benzenoidalkyl aryl etherorganosulfur compoundcarboxylic acid derivativeorganic oxidearomatic heteropolycyclic compoundchromanepyran carboxylic acid or derivativeshydroxy acid1-hydroxy-4-unsubstituted benzenoid3'-hydroxyflavonoidflavonoid-8-o-glycosideoxacyclemonocarboxylic acid or derivativesorganic oxygen compoundpyransecondary alcoholbenzenoidorganooxygen compound |
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