| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:59:57 UTC |
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| Update Date | 2025-03-25 00:53:41 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02201195 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C16H20O13S |
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| Molecular Mass | 452.0625 |
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| SMILES | COc1cc(C=CC(=O)O)ccc1OC1OC(C(O)OS(=O)(=O)O)C(O)C(O)C1O |
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| InChI Key | HELFWVLMSVSJRE-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 | cinnamic acids and derivatives |
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| Subclass | cinnamic acids and derivatives |
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| Direct Parent | cinnamic acids and derivatives |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | acetalsalkyl aryl ethersalkyl sulfatesanisolescarbonyl compoundscarboxylic acidshydrocarbon derivativesmethoxybenzenesmonocarboxylic acids and derivativesmonosaccharidesorganic oxidesoxacyclic compoundsoxanesphenoxy compoundssecondary alcoholssulfuric acid monoesters |
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| Substituents | phenol ethermonocyclic benzene moietycarbonyl groupsulfuric acid monoesterethercarboxylic acidaromatic heteromonocyclic compoundmonosaccharidealkyl aryl ethercarboxylic acid derivativecinnamic acid or derivativessaccharideorganic oxideacetalalkyl sulfateoxaneorganoheterocyclic compoundalcoholorganic sulfuric acid or derivativesmethoxybenzeneoxacyclemonocarboxylic acid or derivativesorganic oxygen compoundanisolesecondary alcoholsulfate-esterhydrocarbon derivativebenzenoidphenoxy compoundsulfuric acid esterorganooxygen compound |
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