| Record Information |
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| HMDB Status | expected |
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| Creation Date | 2024-02-21 00:16:18 UTC |
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| Update Date | 2025-03-21 18:34:31 UTC |
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| HMDB ID | HMDB0039959 |
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| Metabolite Identification |
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| DeepMet ID | DMID00101263 |
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| Name | 3-O-Caffeoyl-1-O-methylquinic acid |
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| Frequency | 27.0 |
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| Structure | |
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| Chemical Formula | C17H20O9 |
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| Molecular Mass | 368.1107 |
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| SMILES | COC1(C(=O)O)CC(O)C(O)C(OC(=O)C=Cc2ccc(O)c(O)c2)C1 |
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| InChI Key | NRRBIAVXVIGMKC-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organic oxygen compounds |
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| Class | organooxygen compounds |
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| Subclass | alcohols and polyols |
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| Direct Parent | quinic acids and derivatives |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | 1,2-diols1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsbenzene and substituted derivativescarbonyl compoundscarboxylic acidscyclohexanolsdialkyl ethersdicarboxylic acids and derivativesenoate estersfatty acid estershydrocarbon derivativeshydroxycinnamic acidsorganic oxides |
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| Substituents | fatty acylmonocyclic benzene moietycarbonyl groupethercarboxylic acid1-hydroxy-2-unsubstituted benzenoidcarboxylic acid derivativedialkyl etherhydroxycinnamic acid or derivativesalpha,beta-unsaturated carboxylic estercinnamic acid or derivativesorganic oxide1,2-diolenoate estercyclohexanol1-hydroxy-4-unsubstituted benzenoidhydroxycinnamic acidaromatic homomonocyclic compoundfatty acid estercarboxylic acid estersecondary alcoholdicarboxylic acid or derivativesphenolhydrocarbon derivativebenzenoidquinic acid |
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