| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:07:51 UTC |
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| Update Date | 2025-03-25 00:56:36 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02219494 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C19H25NO9S |
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| Molecular Mass | 443.125 |
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| SMILES | COc1cc(C=CC(=O)OC2CC(SCC(N)C(=O)O)C(O)C(O)C2O)ccc1O |
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| InChI Key | ZVALZXSACJKRMS-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 | hydroxycinnamic acids and derivatives |
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| Direct Parent | hydroxycinnamic acids |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoidsalkyl aryl ethersalpha amino acidsanisolescarbonyl compoundscarboxylic acidscyclitols and derivativescyclohexanolscysteine and derivativesdialkylthioethersdicarboxylic acids and derivativesenoate estersfatty acid estershydrocarbon derivativesmethoxybenzenesmethoxyphenolsmonoalkylaminesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsphenoxy compoundssulfenyl compounds |
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| Substituents | fatty acylphenol ethermonocyclic benzene moietycarbonyl groupethercarboxylic acid1-hydroxy-2-unsubstituted benzenoidmethoxyphenolalpha-amino acid or derivativesalkyl aryl etherorganosulfur compoundcarboxylic acid derivativealpha,beta-unsaturated carboxylic esterorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundenoate esteralcoholsulfenyl compounddialkylthioethercyclohexanolcyclitol or derivativescyclic alcoholmethoxybenzenehydroxycinnamic acidaromatic homomonocyclic compoundfatty acid esterorganic oxygen compoundthioetheranisolecysteine or derivativescarboxylic acid estersecondary alcoholdicarboxylic acid or derivativesphenolhydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundphenoxy compoundorganooxygen compound |
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