| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:02:45 UTC |
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| Update Date | 2025-03-25 00:54:37 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02207527 |
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| Frequency | 0.5 |
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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)c(O)c1)OC1CCC(O)(C(=O)O)CC1O |
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| InChI Key | QHIQIMYRQYLHFT-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | phenylpropanoids and polyketides |
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| Class | cinnamic acids and derivatives |
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| Subclass | hydroxycinnamic acids and derivatives |
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| Direct Parent | hydroxycinnamic acids |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsalpha hydroxy acids and derivativescarbonyl compoundscarboxylic acidscyclitols 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 acid1-hydroxy-2-unsubstituted benzenoidcarboxylic acid derivativephenylsulfatealpha,beta-unsaturated carboxylic esterorganic oxidearylsulfateenoate esteralcoholorganic sulfuric acid or derivativescyclohexanolcyclitol or derivativeshydroxy acid1-hydroxy-4-unsubstituted benzenoidcyclic alcoholhydroxycinnamic acidaromatic homomonocyclic compoundfatty acid estertertiary alcoholorganic oxygen compoundcarboxylic acid estersecondary alcoholdicarboxylic acid or derivativessulfate-esterphenolhydrocarbon derivativebenzenoidphenoxy compoundsulfuric acid esterorganooxygen compound |
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