| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:57:42 UTC |
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| Update Date | 2025-03-25 00:52:46 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02195952 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C13H16O7S |
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| Molecular Mass | 316.0617 |
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| SMILES | CC1(C)CCc2cc(OCC(=O)O)cc(S(=O)(=O)O)c2O1 |
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| InChI Key | NPJZODWPHDLAMS-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organoheterocyclic compounds |
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| Class | benzopyrans |
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| Subclass | 1-benzopyrans |
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| Direct Parent | 2,2-dimethyl-1-benzopyrans |
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| Geometric Descriptor | aromatic heteropolycyclic compounds |
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| Alternative Parents | 1-sulfo,2-unsubstituted aromatic compoundsalkyl aryl ethersarylsulfonic acids and derivativescarbonyl compoundscarboxylic acidshydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesorganosulfonic acidsoxacyclic compoundsphenol ethersphenoxyacetic acid derivativessulfonyls |
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| Substituents | phenol etherorganosulfonic acid or derivativesphenoxyacetatecarbonyl groupethercarboxylic acid2,2-dimethyl-1-benzopyranorganosulfonic acidalkyl aryl etherorganosulfur compoundcarboxylic acid derivativeorganic oxidearomatic heteropolycyclic compound1-sulfo,2-unsubstituted aromatic compoundoxacyclemonocarboxylic acid or derivativessulfonylorganic oxygen compoundarylsulfonic acid or derivativesorganic sulfonic acid or derivativeshydrocarbon derivativebenzenoidorganooxygen compound |
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