| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:14:57 UTC |
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| Update Date | 2025-03-25 00:59:11 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02235526 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C21H28O8 |
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| Molecular Mass | 408.1784 |
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| SMILES | COc1ccc(CC2CCC(=O)O2)cc1OC1OC(O)(C(=O)O)C(C)C(C)C1C |
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| InChI Key | FPWJJLLFJNCXHF-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organoheterocyclic compounds |
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| Class | pyrans |
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| Subclass | pyran carboxylic acids and derivatives |
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| Direct Parent | pyran carboxylic acids |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | acetalsalkyl aryl ethersalpha hydroxy acids and derivativesanisolescarbonyl compoundscarboxylic acid esterscarboxylic acidsdicarboxylic acids and derivativesgamma butyrolactoneshemiacetalshydrocarbon derivativesmethoxybenzenesorganic oxidesoxacyclic compoundsoxanesphenoxy compoundstetrahydrofurans |
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| Substituents | phenol ethermonocyclic benzene moietycarbonyl groupethercarboxylic acidaromatic heteromonocyclic compoundalpha-hydroxy acidalkyl aryl ethercarboxylic acid derivativelactoneorganic oxideacetalhemiacetaloxanepyran carboxylic acid or derivativestetrahydrofuranhydroxy acidmethoxybenzenegamma butyrolactoneoxacycleorganic oxygen compoundanisolecarboxylic acid esterdicarboxylic acid or derivativeshydrocarbon derivativebenzenoidphenoxy compoundorganooxygen compound |
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