| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:04:50 UTC |
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| Update Date | 2025-03-21 18:28:44 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00073745 |
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| Frequency | 40.4 |
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| Structure | |
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| Chemical Formula | C8H8O6S |
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| Molecular Mass | 232.0042 |
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| SMILES | COc1cc(C(=O)O)ccc1S(=O)(=O)O |
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| InChI Key | VQCHPXGONTUEPJ-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 | 4-sulfobenzoic acids |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | 1-sulfo,2-unsubstituted aromatic compoundsalkyl aryl ethersanisolesarylsulfonic acids and derivativesbenzenesulfonyl compoundsbenzoic acidsbenzoyl derivativescarboxylic acidshydrocarbon derivativesm-methoxybenzoic acids and derivativesmethoxybenzenesmonocarboxylic acids and derivativesorganic oxidesorganosulfonic acidsphenoxy compoundssulfonyls |
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| Substituents | phenol etherorganosulfonic acid or derivativesethercarboxylic acidorganosulfonic acidbenzoylalkyl aryl etherorganosulfur compoundcarboxylic acid derivativeorganic oxidebenzoic acidm-methoxybenzoic acid or derivativesbenzenesulfonyl group1-sulfo,2-unsubstituted aromatic compoundbenzoic acid or derivativesmethoxybenzene4-sulfobenzoic acidaromatic homomonocyclic compoundmonocarboxylic acid or derivativessulfonylorganic oxygen compoundarylsulfonic acid or derivativesorganic sulfonic acid or derivativesanisolehydrocarbon derivativephenoxy compoundorganooxygen compound |
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