| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:58:52 UTC |
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| Update Date | 2025-03-25 00:53:14 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02198655 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C15H21NO5S |
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| Molecular Mass | 327.114 |
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| SMILES | CCC(CCC(C)=O)COC(=O)c1ccc(S(N)(=O)=O)cc1 |
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| InChI Key | ITDWDGAYQINPKJ-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 | aminosulfonyl compoundsbenzenesulfonamidesbenzenesulfonyl compoundsbenzoyl derivativescarboxylic acid estershydrocarbon derivativesketonesmonocarboxylic acids and derivativesorganic nitrogen compoundsorganic oxidesorganosulfonamides |
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| Substituents | organosulfonic acid or derivativescarbonyl groupbenzoylbenzoate esterorganosulfur compoundcarboxylic acid derivativeketoneorganosulfonic acid amideorganic oxidebenzenesulfonyl groupbenzenesulfonamideaminosulfonyl compoundaromatic homomonocyclic compoundmonocarboxylic acid or derivativessulfonylorganic oxygen compoundorganic sulfonic acid or derivativescarboxylic acid esterhydrocarbon derivativeorganic nitrogen compoundorganooxygen compound |
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