| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:25:13 UTC |
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| Update Date | 2025-03-21 18:38:50 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00122855 |
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| Frequency | 21.0 |
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| Structure | |
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| Chemical Formula | C15H19NO12S |
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| Molecular Mass | 437.0628 |
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| SMILES | O=C(CNC(=O)c1ccccc1O)OC1OC(COS(=O)(=O)O)C(O)C(O)C1O |
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| InChI Key | PUNQAXVDFSFDOI-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 heteromonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsacetalsalkyl sulfatesalpha amino acidsalpha-amino acyl ester of carbohydratesbenzoyl derivativescarbonyl compoundscarboxylic acid estershippuric acids and derivativeshydrocarbon derivativesmonocarboxylic acids and derivativesmonosaccharidesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsoxacyclic compoundsoxanessalicylamidessecondary alcoholssecondary carboxylic acid amidessulfuric acid monoestersvinylogous acids |
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| Substituents | monocyclic benzene moietysulfuric acid monoestercarbonyl grouparomatic heteromonocyclic compoundbenzoyl1-hydroxy-2-unsubstituted benzenoidmonosaccharidebenzamidesaccharideorganic oxideacetalalkyl sulfateorganonitrogen compoundalpha-amino acidorganopnictogen compoundoxaneorganoheterocyclic compoundalcoholorganic sulfuric acid or derivativesalpha-amino acid esterhippuric acid or derivativesbenzoic acid or derivatives1-hydroxy-4-unsubstituted benzenoidcarboxamide groupn-acylglycinesalicylamideoxacyclesecondary carboxylic acid amidevinylogous acidmonocarboxylic acid or derivativesorganic oxygen compoundsalicylic acid or derivativescarboxylic acid esteralpha-amino acyl ester of carbohydratesecondary alcoholsulfate-esterphenolhydrocarbon derivativebenzenoidorganic nitrogen compoundsulfuric acid esterorganooxygen compound |
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