| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:43:07 UTC |
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| Update Date | 2025-03-25 00:47:35 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02162712 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C12H14O4S |
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| Molecular Mass | 254.0613 |
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| SMILES | O=C(CCc1ccc(O)cc1)CC(S)C(=O)O |
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| InChI Key | VCSYGVIBAHOAEQ-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | lipids and lipid-like molecules |
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| Class | fatty acyls |
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| Subclass | fatty acids and conjugates |
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| Direct Parent | carbocyclic fatty acids |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoidsalkylthiolsbenzene and substituted derivativescarboxylic acidsfatty acylsgamma-keto acids and derivativeshydrocarbon derivativeshydroxy fatty acidsketonesmedium-chain keto acids and derivativesmonocarboxylic acids and derivativesorganic oxidesorganosulfur compoundsthia fatty acids |
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| Substituents | carbocyclic fatty acidmonocyclic benzene moietycarbonyl groupcarboxylic acid1-hydroxy-2-unsubstituted benzenoidorganosulfur compoundcarboxylic acid derivativegamma-keto acidketonearomatic homomonocyclic compoundorganic oxidemonocarboxylic acid or derivativesthia fatty acidorganic oxygen compoundketo acidphenolhydrocarbon derivativehydroxy fatty acidbenzenoidalkylthiolorganooxygen compoundmedium-chain keto acid |
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