| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:06:59 UTC |
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| Update Date | 2025-03-21 18:29:41 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00078991 |
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| Frequency | 37.0 |
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| Structure | |
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| Chemical Formula | C18H20N2O9 |
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| Molecular Mass | 408.1169 |
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| SMILES | O=C(Cc1c[nH]c2ccccc12)NCC(=O)OC1OC(C(=O)O)C(O)C(O)C1O |
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| InChI Key | PDRQBJHNVQTHES-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organic acids and derivatives |
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| Class | carboxylic acids and derivatives |
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| Subclass | amino acids, peptides, and analogues |
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| Direct Parent | acyl glycines |
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| Geometric Descriptor | aromatic heteropolycyclic compounds |
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| Alternative Parents | acetalsalpha amino acidsalpha-amino acyl ester of carbohydratesazacyclic compoundsbenzenoidsbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acid esterscarboxylic acidsdicarboxylic acids and derivativesglucuronic acid derivativesheteroaromatic compoundshydrocarbon derivativesindolesmonosaccharideso-glucuronidesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsoxacyclic compoundsoxanespyran carboxylic acidspyrrolessecondary alcoholssecondary carboxylic acid amides |
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| Substituents | carbonyl groupcarboxylic acidglucuronic acid or derivativesindoleo-glucuronidemonosaccharidepyran carboxylic acid1-o-glucuronidebeta-hydroxy acidsaccharideorganic oxideacetalaromatic heteropolycyclic compoundorganonitrogen compoundalpha-amino acidorganopnictogen compoundoxaneorganoheterocyclic compoundalcoholpyran carboxylic acid or derivativesalpha-amino acid esterazacycleheteroaromatic compoundindole or derivativeshydroxy acidcarboxamide groupn-acylglycineoxacyclesecondary carboxylic acid amideorganic oxygen compoundpyrancarboxylic acid esterpyrrolealpha-amino acyl ester of carbohydratesecondary alcoholdicarboxylic acid or derivativeshydrocarbon derivativebenzenoidorganic nitrogen compoundorganooxygen compound |
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