| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:13:31 UTC |
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| Update Date | 2025-03-21 18:33:08 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00094429 |
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| Frequency | 29.5 |
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| Structure | |
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| Chemical Formula | C16H16BrNO8 |
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| Molecular Mass | 429.0059 |
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| SMILES | O=C(Cc1c[nH]c2ccc(Br)cc12)OC1OC(C(=O)O)C(O)C(O)C1O |
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| InChI Key | NMDNPOUGLRWTDV-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organic oxygen compounds |
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| Class | organooxygen compounds |
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| Subclass | carbohydrates and carbohydrate conjugates |
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| Direct Parent | o-glucuronides |
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| Geometric Descriptor | aromatic heteropolycyclic compounds |
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| Alternative Parents | acetalsaryl bromidesazacyclic compoundsbenzenoidsbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acid esterscarboxylic acidsdicarboxylic acids and derivativesglucuronic acid derivativesheteroaromatic compoundshydrocarbon derivativesindolesmonosaccharidesorganic oxidesorganobromidesorganonitrogen compoundsorganopnictogen compoundsoxacyclic compoundsoxanespyran carboxylic acidspyrrolessecondary alcohols |
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| Substituents | carbonyl groupcarboxylic acidindoleo-glucuronidemonosaccharidecarboxylic acid derivativeorganohalogen compoundpyran carboxylic acid1-o-glucuronidebeta-hydroxy acidorganic oxideacetalaromatic heteropolycyclic compoundorganonitrogen compoundorganopnictogen compoundoxaneorganoheterocyclic compoundalcoholpyran carboxylic acid or derivativesazacycleheteroaromatic compoundindole or derivativeshydroxy acidaryl halideoxacyclepyrancarboxylic acid esterpyrrolesecondary alcoholdicarboxylic acid or derivativesorganobromidehydrocarbon derivativebenzenoidorganic nitrogen compoundaryl bromide |
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