| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:43:15 UTC |
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| Update Date | 2025-03-25 00:47:38 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02163019 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C13H14O10S |
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| Molecular Mass | 362.0308 |
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| SMILES | O=C(CCCOC(=O)c1ccccc1C(=O)O)OCOS(=O)(=O)O |
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| InChI Key | KPJGBMJVUKLZSX-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 | benzoic acid esters |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | 1-carboxy-2-haloaromatic compoundsalkyl sulfatesbenzoic acidsbenzoyl derivativescarbonyl compoundscarboxylic acid estersfatty acid estershydrocarbon derivativesorganic oxidessulfuric acid monoesterstricarboxylic acids and derivatives |
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| Substituents | fatty acylsulfuric acid monoestercarbonyl groupcarboxylic acidbenzoyltricarboxylic acid or derivativesbenzoate estercarboxylic acid derivativeorganic oxidealkyl sulfate1-carboxy-2-haloaromatic compoundbenzoic acidorganic sulfuric acid or derivativesaromatic homomonocyclic compoundfatty acid esterorganic oxygen compoundcarboxylic acid estersulfate-esterhydrocarbon derivativesulfuric acid esterorganooxygen compound |
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