| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:10:22 UTC |
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| Update Date | 2025-03-25 00:57:31 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02225233 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C17H16O4S |
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| Molecular Mass | 316.0769 |
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| SMILES | CC(C(=O)O)c1ccc(C2CSc3cc(O)ccc3O2)cc1 |
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| InChI Key | CDGXTYUSVZCTOD-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | phenylpropanoids and polyketides |
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| Class | phenylpropanoic acids |
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| Subclass | phenylpropanoic acids |
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| Direct Parent | phenylpropanoic acids |
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| Geometric Descriptor | aromatic heteropolycyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoidsalkyl aryl ethersalkylarylthioethersaromatic monoterpenoidsbenzene and substituted derivativesbenzoxathiinsbicyclic monoterpenoidscarbonyl compoundscarboxylic acidshydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesoxacyclic compoundsoxathiins |
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| Substituents | monoterpenoidmonocyclic benzene moietycarbonyl groupethercarboxylic acid1-hydroxy-2-unsubstituted benzenoidp-cymenealkyl aryl etheralkylarylthioethercarboxylic acid derivativearyl thioetherorganic oxide2-phenylpropanoic-acid1,4-benzooxathiinaromatic heteropolycyclic compoundorganoheterocyclic compoundoxacyclemonocarboxylic acid or derivativesorganic oxygen compoundthioetherhydrocarbon derivativebicyclic monoterpenoidbenzenoidorganooxygen compoundaromatic monoterpenoid1,4-oxathiin |
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