| Record Information |
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| HMDB Status | predicted |
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| Creation Date | 2024-02-21 15:15:34 UTC |
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| Update Date | 2025-03-25 00:59:24 UTC |
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| HMDB ID | HMDB0125186 |
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| Metabolite Identification |
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| DeepMet ID | DMID02236881 |
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| Name | {2-hydroxy-5-[(1E)-3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]prop-1-en-1-yl]phenyl}oxidanesulfonic acid |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C15H18O12S |
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| Molecular Mass | 422.0519 |
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| SMILES | O=C(C=Cc1ccc(O)c(OS(=O)(=O)O)c1)OCC1OC(O)C(O)C(O)C1O |
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| InChI Key | BURGOYPDHJJMCV-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 heteromonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoidscarbonyl compoundsenoate estersfatty acid estershemiacetalshydrocarbon derivativesmonocarboxylic acids and derivativesmonosaccharidesorganic oxidesoxacyclic compoundsoxanesphenoxy compoundsphenylsulfatessecondary alcoholssulfuric acid monoesters |
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| Substituents | fatty acylmonocyclic benzene moietycarbonyl groupsulfuric acid monoesteraromatic heteromonocyclic compound1-hydroxy-2-unsubstituted benzenoidmonosaccharidecarboxylic acid derivativephenylsulfatealpha,beta-unsaturated carboxylic estersaccharideorganic oxidehemiacetalarylsulfateoxaneorganoheterocyclic compoundenoate esteralcoholorganic sulfuric acid or derivativeshydroxycinnamic acidoxacyclefatty acid estermonocarboxylic acid or derivativesorganic oxygen compoundcarboxylic acid estersecondary alcoholsulfate-esterphenolhydrocarbon derivativebenzenoidphenoxy compoundsulfuric acid esterorganooxygen compound |
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