| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:50:41 UTC |
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| Update Date | 2025-03-25 00:50:17 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02180053 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C25H25NO13 |
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| Molecular Mass | 547.1326 |
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| SMILES | COc1cc(C=CC(=O)OC2C(O)C(OC(=O)CNC(=O)c3ccccc3O)OC(C(=O)O)C2O)ccc1O |
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| InChI Key | ALNZTEIHXLJCNF-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organic acids and derivatives |
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| Class | carboxylic acids and derivatives |
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| Subclass | amino acids, peptides, and analogues |
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| Direct Parent | acyl glycines |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsacetalsalkyl aryl ethersalpha amino acidsalpha-amino acyl ester of carbohydratesanisolesbenzoyl derivativesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acidsenoate estersfatty acid estersglucuronic acid derivativeshippuric acids and derivativeshydrocarbon derivativeshydroxycinnamic acidsmethoxybenzenesmethoxyphenolsmonosaccharideso-glucuronidesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsoxacyclic compoundsoxanesphenoxy compoundspyran carboxylic acidssalicylamidessecondary alcoholssecondary carboxylic acid amidestricarboxylic acids and derivativesvinylogous acids |
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| Substituents | phenol ethermonocyclic benzene moietycarboxylic acidbenzoylo-glucuronidemethoxyphenolmonosaccharidepyran carboxylic acid1-o-glucuronidealpha,beta-unsaturated carboxylic esterbeta-hydroxy acidsaccharideacetalorganonitrogen compoundalpha-amino acidoxaneorganoheterocyclic compoundenoate esteralcoholalpha-amino acid estermethoxybenzenen-acylglycinesecondary carboxylic acid amidefatty acid estervinylogous acidsalicylic acid or derivativesanisolecarboxylic acid esterphenolhydrocarbon derivativephenoxy compoundfatty acylcarbonyl groupetherglucuronic acid or derivativesaromatic heteromonocyclic compound1-hydroxy-2-unsubstituted benzenoidtricarboxylic acid or derivativesalkyl aryl etherbenzamidehydroxycinnamic acid or derivativescinnamic acid or derivativesorganic oxideorganopnictogen compoundpyran carboxylic acid or derivativeshippuric acid or derivativesbenzoic acid or derivativeshydroxy acid1-hydroxy-4-unsubstituted benzenoidcarboxamide groupsalicylamidehydroxycinnamic acidoxacycleorganic oxygen compoundpyranalpha-amino acyl ester of carbohydratesecondary alcoholbenzenoidorganic nitrogen compoundorganooxygen compound |
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