| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:46:40 UTC |
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| Update Date | 2025-03-25 00:48:54 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02170819 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C10H7NO5 |
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| Molecular Mass | 221.0324 |
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| SMILES | COC(=O)c1ccc(C(=O)O)c(O)c1C#N |
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| InChI Key | AEQNYSBBQWTGOX-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | benzenoids |
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| Class | benzene and substituted derivatives |
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| Subclass | benzoic acids and derivatives |
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| Direct Parent | p-phthalate esters |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | 1-carboxy-2-haloaromatic compounds1-hydroxy-4-unsubstituted benzenoidsbenzoic acidsbenzonitrilesbenzoyl derivativesdicarboxylic acids and derivativeshydrocarbon derivativesmethyl estersnitrilesorganic oxidesorganonitrogen compoundsorganooxygen compoundsorganopnictogen compoundsp-phthalic acid and derivativessalicylic acidsvinylogous acidsm-hydroxybenzoic acid esters |
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| Substituents | nitrilecarboxylic acidbenzoylbenzoate estersalicylic acidcarboxylic acid derivativeorganic oxidemethyl esterorganonitrogen compoundorganopnictogen compoundpara-phthalic acid ester1-carboxy-2-haloaromatic compoundbenzoic acidcarbonitrilem-hydroxybenzoic acid esterpara_phthalic_acid1-hydroxy-4-unsubstituted benzenoidbenzonitrilehydroxybenzoic acidaromatic homomonocyclic compoundvinylogous acidorganic oxygen compoundsalicylic acid or derivativescarboxylic acid esterdicarboxylic acid or derivativesphenolhydrocarbon derivativeorganic nitrogen compoundorganooxygen compound |
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