| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:42:45 UTC |
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| Update Date | 2025-03-25 00:47:27 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02161858 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C13H20O16S |
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| Molecular Mass | 464.0472 |
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| SMILES | O=C(O)C1OC(OC2C(O)CC(O)(C(=O)O)C(O)C2OS(=O)(=O)O)C(O)C(O)C1O |
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| InChI Key | WFMGHKRSFRDSDR-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 | tannins |
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| Subclass | hydrolyzable tannins |
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| Direct Parent | hydrolyzable tannins |
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| Geometric Descriptor | aliphatic heteromonocyclic compounds |
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| Alternative Parents | acetalsalkyl sulfatesalpha hydroxy acids and derivativesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acidscyclohexanolsdicarboxylic acids and derivativesglucuronic acid derivativeshydrocarbon derivativesmonosaccharideso-glucuronidesorganic oxidesoxacyclic compoundsoxanespyran carboxylic acidsquinic acids and derivativessulfuric acid monoesterstertiary alcohols |
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| Substituents | sulfuric acid monoestercarbonyl groupcarboxylic acidglucuronic acid or derivativesalpha-hydroxy acido-glucuronidemonosaccharidecarboxylic acid derivativepyran carboxylic acid1-o-glucuronidebeta-hydroxy acidsaccharideorganic oxideacetalalkyl sulfatealiphatic heteromonocyclic compoundoxaneorganoheterocyclic compoundhydrolyzable tanninalcoholpyran carboxylic acid or derivativesorganic sulfuric acid or derivativescyclohexanolcyclitol or derivativeshydroxy acidcyclic alcoholoxacycletertiary alcoholorganic oxygen compoundpyransecondary alcoholdicarboxylic acid or derivativessulfate-esterhydrocarbon derivativesulfuric acid esterorganooxygen compoundquinic acid |
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