| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:10:44 UTC |
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| Update Date | 2025-03-25 00:57:38 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02226045 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C16H19NO9 |
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| Molecular Mass | 369.106 |
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| SMILES | CC(=O)Nc1ccc(O)c(C(=O)OC2CC(O)(C(=O)O)CC(O)C2O)c1 |
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| InChI Key | PSIWACNPSJSQFE-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-hydroxy-2-unsubstituted benzenoidsacetamidesacetanilidesacylaminobenzoic acid and derivativesalpha hydroxy acids and derivativesbenzoyl derivativescarbonyl compoundscarboxylic acid esterscarboxylic acidscyclohexanolsdicarboxylic acids and derivativeshydrocarbon derivativesn-acetylarylaminesorganic oxidesorganopnictogen compoundssalicylic acid and derivativessecondary carboxylic acid amidestertiary alcoholsvinylogous acidso-hydroxybenzoic acid esters |
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| Substituents | monocyclic benzene moietycarbonyl groupcarboxylic acidn-acetylarylaminealpha-hydroxy acidbenzoyl1-hydroxy-2-unsubstituted benzenoidn-arylamidebenzoate estercarboxylic acid derivativeorganic oxideorganonitrogen compoundorganopnictogen compoundacetamideacylaminobenzoic acid or derivativesacetanilidecyclohexanolbenzoic acid or derivativeshydroxy acidcarboxamide grouparomatic homomonocyclic compoundanilidesecondary carboxylic acid amidevinylogous acidtertiary alcoholsalicylic acid or derivativeso-hydroxybenzoic acid estercarboxylic acid estersecondary alcoholdicarboxylic acid or derivativesphenolhydrocarbon derivativebenzenoidorganic nitrogen compoundquinic acid |
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