| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:39:24 UTC |
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| Update Date | 2025-03-25 00:46:17 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02154434 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C14H22NO8S+ |
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| Molecular Mass | 364.1061 |
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| SMILES | COc1cc(CC(C(=O)O)[N+](C)(C)C)cc(OC)c1OS(=O)(=O)O |
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| InChI Key | YAVVCRVWVOIIOZ-UHFFFAOYSA-O |
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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 | phenylalanine and derivatives |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | alkyl aryl ethersalpha amino acidsaminesanisolescarbonyl compoundscarboxylic acidsdimethoxybenzeneshydrocarbon derivativesmethoxylated amphetaminesmonocarboxylic acids and derivativesorganic cationsorganic oxidesorganic saltsorganopnictogen compoundsphenoxy compoundsphenylpropanoic acidsphenylsulfatessulfuric acid monoesterstetraalkylammonium salts |
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| Substituents | phenol ethermonocyclic benzene moietysulfuric acid monoestercarbonyl groupethercarboxylic acid3-phenylpropanoic-acidalkyl aryl etherdimethoxybenzenephenylsulfateorganic oxidealpha-amino acidorganonitrogen compoundorganopnictogen compoundarylsulfateorganic cationorganic saltamphetamine or derivativesorganic sulfuric acid or derivativestetraalkylammonium saltmethoxylated amphetaminequaternary ammonium saltmethoxybenzenearomatic homomonocyclic compoundmonocarboxylic acid or derivativesphenylalanine or derivativesorganic oxygen compoundm-dimethoxybenzeneanisolesulfate-esterhydrocarbon derivativebenzenoidorganic nitrogen compoundphenoxy compoundsulfuric acid esteramineorganooxygen compound |
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