| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:57:59 UTC |
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| Update Date | 2025-03-25 00:52:52 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02196559 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C15H22O6S |
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| Molecular Mass | 330.1137 |
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| SMILES | CCC(CCC(C)O)COC(=O)c1ccc(S(=O)(=O)O)cc1 |
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| InChI Key | YADBMBWLBOIATO-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 | benzoic acids and derivatives |
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| Direct Parent | benzoic acid esters |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | 1-sulfo,2-unsubstituted aromatic compoundsarylsulfonic acids and derivativesbenzenesulfonic acids and derivativesbenzenesulfonyl compoundsbenzoyl derivativescarboxylic acid estershydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesorganosulfonic acidssecondary alcoholssulfonyls |
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| Substituents | organosulfonic acid or derivativesorganosulfonic acidbenzoylbenzoate esterbenzenesulfonateorganosulfur compoundcarboxylic acid derivativeorganic oxidebenzenesulfonyl groupalcohol1-sulfo,2-unsubstituted aromatic compoundaromatic homomonocyclic compoundmonocarboxylic acid or derivativessulfonylorganic oxygen compoundarylsulfonic acid or derivativesorganic sulfonic acid or derivativescarboxylic acid estersecondary alcoholhydrocarbon derivativeorganooxygen compound |
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