| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:55:31 UTC |
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| Update Date | 2025-03-21 18:04:35 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00051658 |
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| Frequency | 63.2 |
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| Structure | |
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| Chemical Formula | C22H22NO4+ |
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| Molecular Mass | 364.1543 |
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| SMILES | COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1CC3)OCO2 |
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| InChI Key | GBDMHBAPLUXZSP-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 derivativesmethylpyridinesorganic cationsorganonitrogen compoundsorganopnictogen compoundsoxacyclic compoundspolyhalopyridines |
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| Substituents | phenol etheretherpolyhalopyridinealkyl aryl etheracetalaromatic heteropolycyclic compoundorganonitrogen compoundorganopnictogen compound2-halopyridineorganic cationbenzodioxoleazacycleheteroaromatic compoundmethylpyridineoxacyclepyridineorganic oxygen compoundanisoleisoquinolinehydrocarbon derivativebenzenoidorganic nitrogen compoundorganooxygen compound |
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