| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:05:16 UTC |
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| Update Date | 2025-03-25 00:55:39 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02213547 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C16H17NO6S |
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| Molecular Mass | 351.0777 |
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| SMILES | CNCC(O)c1ccc(OS(=O)(=O)c2ccc(C(=O)O)cc2)cc1 |
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| InChI Key | MUUALCZKQWSALO-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | benzenoids |
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| Class | benzene and substituted derivatives |
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| Subclass | benzenesulfonic acids and derivatives |
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| Direct Parent | benzenesulfonate esters |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | amino acidsaromatic alcoholsarylsulfonic acids and derivativesbenzenesulfonyl compoundsbenzoic acidsbenzoyl derivativescarboxylic acidsdialkylamineshydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesorganopnictogen compoundsorganosulfonic acid estersphenoxy compoundssecondary alcoholssulfonyls |
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| Substituents | aromatic alcoholorganosulfonic acid or derivativesbenzenesulfonate estercarboxylic acidamino acid or derivativesamino acidbenzoylorganosulfur compoundcarboxylic acid derivativeorganic oxideorganonitrogen compoundorganopnictogen compoundbenzoic acidbenzenesulfonyl groupalcoholsecondary aliphatic aminebenzoic acid or derivativessecondary amineorganosulfonic acid esteraromatic homomonocyclic compoundmonocarboxylic acid or derivativessulfonylorganic oxygen compoundarylsulfonic acid or derivativesorganic sulfonic acid or derivativessecondary alcoholhydrocarbon derivativeorganic nitrogen compoundphenoxy compoundorganooxygen compoundamine |
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