| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:03:56 UTC |
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| Update Date | 2025-03-21 18:28:23 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00071589 |
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| Frequency | 41.9 |
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| Structure | |
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| Chemical Formula | C17H19ClO9 |
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| Molecular Mass | 402.0718 |
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| SMILES | O=C1CCC(Cc2ccc(OC3OC(C(=O)O)C(O)C(O)C3O)c(Cl)c2)O1 |
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| InChI Key | TXIINLJCWPVXDE-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | lipids and lipid-like molecules |
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| Class | fatty acyls |
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| Subclass | fatty acyl glycosides |
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| Direct Parent | fatty acyl glycosides of mono- and disaccharides |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | acetalsalkyl glycosidesaryl chloridesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acid esterscarboxylic acidschlorobenzenesdicarboxylic acids and derivativesgamma butyrolactonesglucuronic acid derivativeshydrocarbon derivativesmonosaccharideso-glucuronidesorganic oxidesorganochloridesoxacyclic compoundsoxanesphenol ethersphenoxy compoundspyran carboxylic acidssecondary alcoholstetrahydrofurans |
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| Substituents | fatty acyl glycoside of mono- or disaccharidephenol ethermonocyclic benzene moietycarbonyl groupcarboxylic acidglucuronic acid or derivativesaromatic heteromonocyclic compoundorganochlorideo-glucuronidemonosaccharidecarboxylic acid derivativeorganohalogen compoundpyran carboxylic acidlactone1-o-glucuronidebeta-hydroxy acidsaccharideorganic oxideacetaloxaneorganoheterocyclic compoundaryl chloridechlorobenzenealcoholpyran carboxylic acid or derivativestetrahydrofuranhydroxy acidgamma butyrolactonearyl halideoxacycleorganic oxygen compoundpyrancarboxylic acid estersecondary alcoholdicarboxylic acid or derivativeshydrocarbon derivativebenzenoidhalobenzenephenoxy compoundorganooxygen compoundalkyl glycoside |
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