| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:43:08 UTC |
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| Update Date | 2025-03-25 00:47:35 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02162723 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C16H20O13S |
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| Molecular Mass | 452.0625 |
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| SMILES | O=C(CCc1cc(O)c(O)c(OS(=O)(=O)O)c1)OC1CC(O)(C(=O)O)CC(O)C1O |
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| InChI Key | LBPNTSQQICMBAR-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 benzenoidsalpha hydroxy acids and derivativescarbonyl compoundscarboxylic acid esterscarboxylic acidscyclohexanolsdicarboxylic acids and derivativesfatty acid estershydrocarbon derivativesorganic oxidesphenoxy compoundsphenylsulfatessulfuric acid monoesterstertiary alcohols |
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| Substituents | fatty acylmonocyclic benzene moietysulfuric acid monoestercarbonyl groupcarboxylic acidalpha-hydroxy acid1-hydroxy-2-unsubstituted benzenoidcarboxylic acid derivativephenylsulfateorganic oxidearylsulfateorganic sulfuric acid or derivativescyclohexanolhydroxy acid1-hydroxy-4-unsubstituted benzenoidaromatic homomonocyclic compoundfatty acid estertertiary alcoholcarboxylic acid estersecondary alcoholdicarboxylic acid or derivativessulfate-esterphenolhydrocarbon derivativebenzenoidphenoxy compoundsulfuric acid esterquinic acid |
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