| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:22:47 UTC |
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| Update Date | 2025-03-21 18:37:45 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00117124 |
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| Frequency | 22.4 |
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| Structure | |
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| Chemical Formula | C16H18O11S |
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| Molecular Mass | 418.057 |
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| SMILES | O=C(C=Cc1ccc(OS(=O)(=O)O)cc1)OC1CC(O)(C(=O)O)CC(O)C1O |
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| InChI Key | ARERNNLDKMPUQS-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 | alpha hydroxy acids and derivativescarbonyl compoundscarboxylic acidscinnamic acids and derivativescyclohexanolsdicarboxylic acids and derivativesenoate estersfatty acid estershydrocarbon derivativesorganic oxidesphenoxy compoundsphenylsulfatessulfuric acid monoesterstertiary alcohols |
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| Substituents | fatty acylmonocyclic benzene moietycarbonyl groupsulfuric acid monoestercarboxylic acidalpha-hydroxy acidcarboxylic acid derivativephenylsulfatealpha,beta-unsaturated carboxylic estercinnamic acid or derivativesorganic oxidearylsulfateenoate esterorganic sulfuric acid or derivativescyclohexanolhydroxy acidaromatic homomonocyclic compoundfatty acid estertertiary alcoholcarboxylic acid estersecondary alcoholdicarboxylic acid or derivativessulfate-esterhydrocarbon derivativebenzenoidphenoxy compoundsulfuric acid esterquinic acid |
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