| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:24:46 UTC |
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| Update Date | 2025-03-21 18:38:37 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00121820 |
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| Frequency | 21.3 |
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| Structure | |
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| Chemical Formula | C16H14O10S |
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| Molecular Mass | 398.0308 |
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| SMILES | O=C1CC(OS(=O)(=O)O)C(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 |
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| InChI Key | KMBCSHLXZRSQFX-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 | benzoxepines |
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| Subclass | benzoxepines |
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| Direct Parent | benzoxepines |
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| Geometric Descriptor | aromatic heteropolycyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsalkyl aryl ethersalkyl sulfatesaryl alkyl ketonesbenzene and substituted derivativeshydrocarbon derivativesorganic oxidesoxacyclic compoundssulfuric acid monoestersvinylogous acids |
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| Substituents | monocyclic benzene moietysulfuric acid monoesteretheraryl alkyl ketonebenzoxepine1-hydroxy-2-unsubstituted benzenoidalkyl aryl etherketoneorganic oxidearomatic heteropolycyclic compoundalkyl sulfateorganic sulfuric acid or derivatives1-hydroxy-4-unsubstituted benzenoidoxacyclevinylogous acidorganic oxygen compoundsulfate-esterphenolhydrocarbon derivativebenzenoidsulfuric acid esterorganooxygen compoundaryl ketone |
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