| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:21:37 UTC |
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| Update Date | 2025-03-25 01:01:39 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02250812 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C13H14O5 |
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| Molecular Mass | 250.0841 |
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| SMILES | O=C(O)CC(O)CC(=O)C(O)=Cc1ccccc1 |
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| InChI Key | RQISZYWOCMKEBP-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 homomonocyclic compounds |
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| Alternative Parents | acryloyl compoundsalpha-branched alpha,beta-unsaturated ketonesalpha-hydroxy ketonesbenzene and substituted derivativesbeta hydroxy acids and derivativesbeta-hydroxy ketonescarbocyclic fatty acidscarboxylic acidsenonesfatty alcoholshydrocarbon derivativeshydroxy fatty acidsmedium-chain fatty acidsmedium-chain hydroxy acids and derivativesmonocarboxylic acids and derivativesorganic oxidessecondary alcoholsb'-hydroxy-alpha,beta-unsaturated ketones |
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| Substituents | fatty acylbeta-hydroxy ketonecarbocyclic fatty acidmonocyclic benzene moietycarbonyl groupcarboxylic acidb'-hydroxy-alpha,beta-unsaturated-ketonealpha,beta-unsaturated ketonealpha-hydroxy ketonecarboxylic acid derivativemedium-chain hydroxy acidketonecinnamic acid or derivativesbeta-hydroxy acidorganic oxidefatty alcoholmedium-chain fatty acidhydroxy fatty acidenonealcoholalpha-branched alpha,beta-unsaturated-ketonehydroxy acidaromatic homomonocyclic compoundmonocarboxylic acid or derivativesorganic oxygen compoundsecondary alcoholhydrocarbon derivativebenzenoidacryloyl-grouporganooxygen compound |
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