| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:46:02 UTC |
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| Update Date | 2025-03-25 00:48:39 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02169382 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C18H21NO5S |
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| Molecular Mass | 363.114 |
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| SMILES | CCCCCc1ccc(Nc2ccc(S(=O)(=O)O)cc2C(=O)O)cc1 |
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| InChI Key | OXHFXAUUJTVVCQ-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 | 3-sulfobenzoic acids |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | 1-carboxy-2-haloaromatic compounds1-sulfo,2-unsubstituted aromatic compoundsamino acidsarylsulfonic acids and derivativesbenzenesulfonyl compoundsbenzoic acidsbenzoyl derivativeshydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesorganooxygen compoundsorganopnictogen compoundsorganosulfonic acidssecondary aminessulfonylsvinylogous amides |
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| Substituents | organosulfonic acid or derivativescarboxylic acidamino acid or derivativesamino acidorganosulfonic acidbenzoylorganosulfur compoundcarboxylic acid derivativeorganic oxideorganonitrogen compoundorganopnictogen compound3-sulfobenzoic acid1-carboxy-2-haloaromatic compoundbenzoic acidbenzenesulfonyl groupvinylogous amide1-sulfo,2-unsubstituted aromatic compoundbenzoic acid or derivativessecondary aminearomatic homomonocyclic compoundmonocarboxylic acid or derivativessulfonylorganic oxygen compoundarylsulfonic acid or derivativesorganic sulfonic acid or derivativeshydrocarbon derivativeorganic nitrogen compoundorganooxygen compoundamine |
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