| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:53:35 UTC |
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| Update Date | 2025-03-21 18:03:53 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00047180 |
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| Frequency | 70.7 |
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| Structure | |
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| Chemical Formula | C16H20O7 |
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| Molecular Mass | 324.1209 |
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| SMILES | CCC(CCC(O)C(=O)O)COC(=O)c1ccccc1C(=O)O |
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| InChI Key | BPBRXESUUYJWPT-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | benzenoids |
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| Class | benzene and substituted derivatives |
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| Subclass | benzoic acids and derivatives |
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| Direct Parent | benzoic acid esters |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | 1-carboxy-2-haloaromatic compoundsalpha hydroxy acids and derivativesbenzoic acidsbenzoyl derivativescarbonyl compoundscarboxylic acid estersfatty alcoholshydrocarbon derivativesmonosaccharidesorganic oxidessecondary alcoholstricarboxylic acids and derivatives |
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| Substituents | fatty acylcarbonyl groupcarboxylic acidalpha-hydroxy acidbenzoylmonosaccharidetricarboxylic acid or derivativesbenzoate estercarboxylic acid derivativesaccharideorganic oxidefatty alcohol1-carboxy-2-haloaromatic compoundbenzoic acidalcoholhydroxy acidaromatic homomonocyclic compoundorganic oxygen compoundcarboxylic acid estersecondary alcoholhydrocarbon derivativeorganooxygen compound |
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