| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:59:44 UTC |
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| Update Date | 2025-03-21 18:06:10 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00061575 |
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| Frequency | 50.6 |
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| Structure | |
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| Chemical Formula | C17H21BrN2O7 |
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| Molecular Mass | 444.0532 |
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| SMILES | NC(Cc1c(C2OC(CO)C(O)C(O)C2O)[nH]c2ccc(Br)cc12)C(=O)O |
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| InChI Key | UNFOPOVJLUWGNB-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 | alpha amino acids |
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| Geometric Descriptor | aromatic heteropolycyclic compounds |
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| Alternative Parents | aryl bromidesazacyclic compoundsbenzenoidscarbonyl compoundscarboxylic acidsdialkyl ethersheteroaromatic compoundshydrocarbon derivativesindolesmonoalkylaminesmonocarboxylic acids and derivativesmonosaccharidesorganic oxidesorganobromidesorganonitrogen compoundsorganopnictogen compoundsoxacyclic compoundsoxanesprimary alcoholspyrrolessecondary alcohols |
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| Substituents | carbonyl groupethercarboxylic acidindolemonosaccharideorganohalogen compounddialkyl ethersaccharideorganic oxidearomatic heteropolycyclic compoundorganonitrogen compoundalpha-amino acidorganopnictogen compoundoxaneprimary alcoholorganoheterocyclic compoundalcoholazacycleheteroaromatic compoundindole or derivativesaryl halideoxacyclemonocarboxylic acid or derivativesorganic oxygen compoundpyrrolesecondary alcoholorganobromidehydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundaryl bromideorganooxygen compound |
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