| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:07:49 UTC |
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| Update Date | 2025-03-25 00:56:35 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02219426 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C18H22O13S |
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| Molecular Mass | 478.0781 |
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| SMILES | COc1cc(C=CC(=O)OC2C(O)CC(O)(C(=O)O)CC2OS(=O)(=O)O)cc(OC)c1O |
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| InChI Key | HZSXROFKDYASTK-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 | alkyl aryl ethersalkyl sulfatesalpha hydroxy acids and derivativesanisolescarbonyl compoundscarboxylic acidscyclohexanolsdicarboxylic acids and derivativesdimethoxybenzenesenoate estersfatty acid estershydrocarbon derivativeshydroxycinnamic acidsmethoxyphenolsorganic oxidesphenoxy compoundssulfuric acid monoesterstertiary alcohols |
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| Substituents | fatty acylphenol ethermonocyclic benzene moietycarbonyl groupsulfuric acid monoesterethercarboxylic acidalpha-hydroxy acidmethoxyphenolalkyl aryl ethercarboxylic acid derivativehydroxycinnamic acid or derivativesdimethoxybenzenealpha,beta-unsaturated carboxylic estercinnamic acid or derivativesorganic oxidealkyl sulfateenoate esterorganic sulfuric acid or derivativescyclohexanolhydroxy acidmethoxybenzenehydroxycinnamic acidaromatic homomonocyclic compoundfatty acid estertertiary alcoholm-dimethoxybenzeneanisolecarboxylic acid estersecondary alcoholdicarboxylic acid or derivativessulfate-esterphenolhydrocarbon derivativebenzenoidphenoxy compoundsulfuric acid esterquinic acid |
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