| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:39:55 UTC |
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| Update Date | 2025-03-25 00:46:31 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02155662 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C8H10O5 |
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| Molecular Mass | 186.0528 |
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| SMILES | CC(=O)C(=CC(=O)O)C(C)C(=O)O |
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| InChI Key | NIOAKDIIXXQSOH-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organic acids and derivatives |
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| Class | keto acids and derivatives |
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| Subclass | gamma-keto acids and derivatives |
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| Direct Parent | gamma-keto acids and derivatives |
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| Geometric Descriptor | aliphatic acyclic compounds |
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| Alternative Parents | acryloyl compoundsalpha-branched alpha,beta-unsaturated ketonescarboxylic acidsdicarboxylic acids and derivativesenonesfatty acylshydrocarbon derivativesketonesmethyl-branched fatty acidsorganic oxidesshort-chain keto acids and derivativesunsaturated fatty acids |
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| Substituents | fatty acylalpha-branched alpha,beta-unsaturated-ketonealiphatic acyclic compoundcarbonyl groupcarboxylic acidmethyl-branched fatty acidshort-chain keto acidalpha,beta-unsaturated ketonecarboxylic acid derivativebranched fatty acidgamma-keto acidketoneunsaturated fatty acidorganic oxideorganic oxygen compounddicarboxylic acid or derivativeshydrocarbon derivativeacryloyl-grouporganooxygen compoundenone |
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