| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:08:44 UTC |
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| Update Date | 2025-03-25 00:56:55 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02221572 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C16H18O7 |
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| Molecular Mass | 322.1053 |
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| SMILES | O=C(O)CC1(O)CCC(OC(=O)c2ccccc2C(=O)O)CC1 |
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| InChI Key | VKALTSLXYWCBAL-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 compoundsbenzoic acidsbenzoyl derivativescarbonyl compoundscarboxylic acid esterscyclic alcohols and derivativescyclohexanolshydrocarbon derivativesorganic oxidestertiary alcoholstricarboxylic acids and derivatives |
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| Substituents | alcoholcarbonyl groupcarboxylic acidcyclohexanolbenzoyltricarboxylic acid or derivativesbenzoate estercyclic alcoholcarboxylic acid derivativearomatic homomonocyclic compoundtertiary alcoholorganic oxideorganic oxygen compoundcarboxylic acid esterhydrocarbon derivative1-carboxy-2-haloaromatic compoundbenzoic acidorganooxygen compound |
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