| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:50:41 UTC |
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| Update Date | 2025-03-25 00:50:18 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02180049 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C17H20O13S |
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| Molecular Mass | 464.0625 |
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| SMILES | COc1cc(C=CC(=O)OC2C(O)C(O)CC(O)(C(=O)O)C2OS(=O)(=O)O)ccc1O |
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| InChI Key | RFXPGKVIVSIYNT-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 benzenoidsalkyl aryl ethersalkyl sulfatesalpha hydroxy acids and derivativesanisolescarbonyl compoundscarboxylic acidscyclohexanolsdicarboxylic acids and derivativesenoate estersfatty acid estershydrocarbon derivativeshydroxycinnamic acidsmethoxybenzenesmethoxyphenolsorganic oxidesphenoxy compoundssulfuric acid monoesterstertiary alcohols |
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| Substituents | fatty acylphenol ethermonocyclic benzene moietycarbonyl groupsulfuric acid monoesterethercarboxylic acidalpha-hydroxy acid1-hydroxy-2-unsubstituted benzenoidmethoxyphenolalkyl aryl ethercarboxylic acid derivativehydroxycinnamic acid or derivativesalpha,beta-unsaturated carboxylic estercinnamic acid or derivativesorganic oxidealkyl sulfateenoate esterorganic sulfuric acid or derivativescyclohexanolhydroxy acidmethoxybenzenehydroxycinnamic acidaromatic homomonocyclic compoundfatty acid estertertiary alcoholanisolecarboxylic acid estersecondary alcoholdicarboxylic acid or derivativessulfate-esterphenolhydrocarbon derivativebenzenoidphenoxy compoundsulfuric acid esterquinic acid |
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