| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:09:49 UTC |
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| Update Date | 2025-03-25 00:57:19 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02224034 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C18H23ClO11 |
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| Molecular Mass | 450.0929 |
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| SMILES | O=C(CCC(O)Cc1cc(O)cc(O)c1)OCOC1OC(C(=O)O)C(O)C(O)C1Cl |
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| InChI Key | IKBJILYUCOIUAJ-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 | 1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsacetalsalkyl chloridesbenzene and substituted derivativesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acid esterscarboxylic acidschlorohydrinsdicarboxylic acids and derivativesfatty acid estershydrocarbon derivativesmonosaccharidesorganic oxidesorganochloridesoxacyclic compoundsoxanesresorcinolssecondary alcohols |
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| Substituents | fatty acylmonocyclic benzene moietycarbonyl groupcarboxylic acidchlorohydrinaromatic heteromonocyclic compoundalkyl chlorideorganochloride1-hydroxy-2-unsubstituted benzenoidmonosaccharidecarboxylic acid derivativeorganohalogen compoundresorcinolbeta-hydroxy acidsaccharideorganic oxideacetalalkyl halideoxanealcoholpyran carboxylic acid or derivativeshalohydrinhydroxy acid1-hydroxy-4-unsubstituted benzenoidoxacyclefatty acid esterorganic oxygen compoundcarboxylic acid estersecondary alcoholdicarboxylic acid or derivativesphenolhydrocarbon derivativebenzenoidorganooxygen compound |
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