| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:59:59 UTC |
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| Update Date | 2025-03-25 00:53:41 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02201246 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C19H16NO4+ |
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| Molecular Mass | 322.1074 |
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| SMILES | COc1cc2cc3[n+](cc2cc1OC)-c1cc2c(cc1C3)OCO2 |
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| InChI Key | UNKLCNDFJTZYST-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 | isoquinolines and derivatives |
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| Subclass | isoquinolines and derivatives |
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| Direct Parent | isoquinolines and derivatives |
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| Geometric Descriptor | aromatic heteropolycyclic compounds |
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| Alternative Parents | 2-halopyridinesacetalsalkyl aryl ethersanisolesazacyclic compoundsbenzodioxolesheteroaromatic compoundshydrocarbon derivativesindolesmethylpyridinesorganic cationsorganonitrogen compoundsorganopnictogen compoundsoxacyclic compoundspolyhalopyridines |
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| Substituents | phenol etheretherpolyhalopyridineindolealkyl aryl etheracetalaromatic heteropolycyclic compoundorganonitrogen compoundorganopnictogen compound2-halopyridineorganic cationbenzodioxoleazacycleheteroaromatic compoundindole or derivativesmethylpyridineoxacyclepyridineorganic oxygen compoundanisoleisoquinolinehydrocarbon derivativebenzenoidorganic nitrogen compoundorganooxygen compound |
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