| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:40:02 UTC |
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| Update Date | 2025-03-21 17:58:36 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00015479 |
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| Frequency | 280.8 |
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| Structure | |
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| Chemical Formula | C12H10ClNO6S |
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| Molecular Mass | 330.9917 |
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| SMILES | O=C(O)c1cc(S(=O)(=O)O)c(Cl)cc1NCc1ccco1 |
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| InChI Key | CZJAAWGPGTUMQR-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-carboxy-2-haloaromatic compounds1-sulfo,2-unsubstituted aromatic compounds4-halobenzoic acidsamino acidsaryl chloridesarylsulfonic acids and derivativesbenzenesulfonyl compoundsbenzoic acidsbenzoyl derivativeschlorobenzenesfuranshalobenzoic acidsheteroaromatic compoundshydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesorganochloridesorganooxygen compoundsorganopnictogen compoundsorganosulfonic acidsoxacyclic compoundsphenylalkylaminessecondary alkylarylaminessulfonylsvinylogous amides |
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| Substituents | carboxylic acidamino acid or derivativesorganochloridebenzoylorganonitrogen compound1-carboxy-2-haloaromatic compoundorganoheterocyclic compoundbenzenesulfonyl grouparyl chloridechlorobenzenevinylogous amidehalobenzoic acid4-halobenzoic acid1-sulfo,2-unsubstituted aromatic compoundheteroaromatic compoundsecondary aliphatic/aromatic aminearyl halide4-halobenzoic acid or derivativesarylsulfonic acid or derivativeshydrocarbon derivativehalobenzeneaminefuranorganosulfonic acid or derivativesaromatic heteromonocyclic compoundamino acidorganosulfonic acidorganosulfur compoundcarboxylic acid derivativeorganohalogen compoundorganic oxideorganopnictogen compound3-sulfobenzoic acidbenzoic acidbenzoic acid or derivativeshalobenzoic acid or derivativessecondary amineoxacyclemonocarboxylic acid or derivativessulfonylorganic oxygen compoundorganic sulfonic acid or derivativesphenylalkylamineorganic nitrogen compoundorganooxygen compound |
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