| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:17:13 UTC |
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| Update Date | 2025-03-21 18:35:01 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00103529 |
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| Frequency | 26.2 |
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| Structure | |
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| Chemical Formula | C12H11NO6S |
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| Molecular Mass | 297.0307 |
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| SMILES | O=C(O)c1ccc(NCc2ccco2)c(S(=O)(=O)O)c1 |
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| InChI Key | XPSQUQYVUJSMGH-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 heteromonocyclic compounds |
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| Alternative Parents | 1-sulfo,2-unsubstituted aromatic compoundsamino acidsarylsulfonic acids and derivativesbenzenesulfonyl compoundsbenzoic acidsbenzoyl derivativescarboxylic acidsfuransheteroaromatic compoundshydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesorganooxygen compoundsorganopnictogen compoundsorganosulfonic acidsoxacyclic compoundsphenylalkylaminessecondary alkylarylaminessulfonyls |
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| Substituents | furanorganosulfonic acid or derivativescarboxylic acidaromatic heteromonocyclic compoundamino acid or derivativesamino acidorganosulfonic acidbenzoylorganosulfur compoundcarboxylic acid derivativeorganic oxideorganonitrogen compoundorganopnictogen compound3-sulfobenzoic acidbenzoic acidorganoheterocyclic compoundbenzenesulfonyl group1-sulfo,2-unsubstituted aromatic compoundheteroaromatic compoundbenzoic acid or derivativessecondary aminesecondary aliphatic/aromatic amineoxacyclemonocarboxylic acid or derivativessulfonylorganic oxygen compoundarylsulfonic acid or derivativesorganic sulfonic acid or derivativesphenylalkylaminehydrocarbon derivativeorganic nitrogen compoundamineorganooxygen compound |
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