| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:55:55 UTC |
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| Update Date | 2025-03-21 18:04:45 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00052599 |
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| Frequency | 61.8 |
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| Structure | |
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| Chemical Formula | C16H21NO10 |
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| Molecular Mass | 387.1165 |
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| SMILES | COc1cc(CC(N)C(=O)OC2OC(C(=O)O)C(O)C(O)C2O)ccc1O |
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| InChI Key | XKRHZJOHIPXGSE-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 | alpha-amino acyl ester of carbohydrates |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoidsacetalsalkyl aryl ethersalpha amino acidsanisolesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acid esterscarboxylic acidsdicarboxylic acids and derivativesfatty acid estersglucuronic acid derivativeshydrocarbon derivativesmethoxybenzenesmethoxylated amphetaminesmethoxyphenolsmonoalkylaminesmonosaccharideso-glucuronidesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsoxacyclic compoundsoxanesphenoxy compoundsphenylalanine and derivativespyran carboxylic acidssecondary alcoholstyrosine and derivatives |
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| Substituents | phenol ethermonocyclic benzene moietycarboxylic acido-glucuronidemethoxyphenolmonosaccharidepyran carboxylic acid1-o-glucuronidebeta-hydroxy acidsaccharideacetalorganonitrogen compoundalpha-amino acidoxaneorganoheterocyclic compoundalcoholtyrosine or derivativesmethoxylated amphetaminemethoxybenzenefatty acid esteranisolecarboxylic acid esterdicarboxylic acid or derivativesphenolhydrocarbon derivativeprimary aliphatic aminephenoxy compoundfatty acylcarbonyl groupetherglucuronic acid or derivativesaromatic heteromonocyclic compound1-hydroxy-2-unsubstituted benzenoidalkyl aryl etherorganic oxideorganopnictogen compoundamphetamine or derivativespyran carboxylic acid or derivativeshydroxy acidoxacyclephenylalanine or derivativesorganic oxygen compoundpyranalpha-amino acyl ester of carbohydratesecondary alcoholbenzenoidorganic nitrogen compoundorganooxygen compound |
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