| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:43:14 UTC |
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| Update Date | 2025-03-25 00:47:37 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02162958 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C16H18O13S |
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| Molecular Mass | 450.0468 |
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| SMILES | O=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)C(OS(=O)(=O)O)C(O)C1O |
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| InChI Key | MXPBJHKTXKNGDT-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 benzenoids1-hydroxy-4-unsubstituted benzenoidsalkyl sulfatesalpha hydroxy acids and derivativesbenzene and substituted derivativescarbonyl compoundscarboxylic acidscyclohexanolsdicarboxylic acids and derivativesenoate estersfatty acid estershydrocarbon derivativeshydroxycinnamic acidsorganic oxidessulfuric acid monoesterstertiary alcohols |
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| Substituents | fatty acylmonocyclic benzene moietycarbonyl groupsulfuric acid monoestercarboxylic acidalpha-hydroxy acid1-hydroxy-2-unsubstituted benzenoidcarboxylic acid derivativehydroxycinnamic acid or derivativesalpha,beta-unsaturated carboxylic estercinnamic acid or derivativesorganic oxidealkyl sulfateenoate esterorganic sulfuric acid or derivativescyclohexanolhydroxy acid1-hydroxy-4-unsubstituted benzenoidhydroxycinnamic acidaromatic homomonocyclic compoundfatty acid estertertiary alcoholcarboxylic acid estersecondary alcoholdicarboxylic acid or derivativessulfate-esterphenolhydrocarbon derivativebenzenoidsulfuric acid esterquinic acid |
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