| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:38:53 UTC |
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| Update Date | 2025-03-21 17:58:13 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00012926 |
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| Frequency | 349.3 |
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| Structure | |
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| Chemical Formula | C15H18O9 |
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| Molecular Mass | 342.0951 |
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| SMILES | COc1cc(CCC(=O)O)ccc1OC1OC(C(=O)O)C(O)C1O |
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| InChI Key | WBNXCYVSNWNHJI-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 | phenylpropanoic acids |
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| Subclass | phenylpropanoic acids |
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| Direct Parent | phenylpropanoic acids |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | 1,2-diolsacetalsalkyl aryl ethersanisolesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acidsdicarboxylic acids and derivativeshydrocarbon derivativesmethoxybenzenesmonosaccharidesorganic oxidesoxacyclic compoundsphenoxy compoundssecondary alcoholstetrahydrofurans |
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| Substituents | phenol ethermonocyclic benzene moietycarbonyl groupethercarboxylic acidaromatic heteromonocyclic compound3-phenylpropanoic-acidmonosaccharidealkyl aryl ethercarboxylic acid derivativebeta-hydroxy acidsaccharideorganic oxideacetalorganoheterocyclic compound1,2-diolalcoholtetrahydrofuranhydroxy acidmethoxybenzeneoxacycleorganic oxygen compoundanisolesecondary alcoholdicarboxylic acid or derivativeshydrocarbon derivativebenzenoidphenoxy compoundorganooxygen compound |
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