{"id":11526,"npaid":"NPA011526","original_name":"4-chloro-3,5-dimethoxybenzyl alcohol","mol_formula":"C9H11ClO3","mol_weight":"202.6370","exact_mass":"202.0397","inchikey":"NEORIYMPRMFPGM-UHFFFAOYSA-N","smiles":"COC1=CC(=CC(=C1Cl)OC)CO","cluster_id":4451,"node_id":2545,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C9H11ClO3/c1-12-7-3-6(5-11)4-8(13-2)9(7)10/h3-4,11H,5H2,1-2H3","m_plus_h":"203.0470","m_plus_na":"225.0289","origin_reference":{"doi":"10.5281/zenodo.3541281","pmid":2085129,"authors":"Qian, F g; Xu, G y; Du, S j; Li, M h","title":"[Isolation and identification of two new pyrone compounds from the culture of Herictum erinaceus]","journal":"Acta Pharmacologica Sinica","year":1990,"volume":"25","issue":"7","pages":"522-525"},"origin_organism":{"id":944,"type":"Fungus","genus":"Hericium","species":"erinaceum","taxon":{"id":1502,"name":"Hericium","rank":"genus","taxon_db":"mycobank","external_id":"17740","ncbi_id":40459,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":1365,"name":"Basidiomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90050","ncbi_id":5204},{"id":1366,"name":"Agaricomycetes","rank":"class","taxon_db":"mycobank","external_id":"501297","ncbi_id":155619},{"id":1488,"name":"Russulales","rank":"order","taxon_db":"mycobank","external_id":"90569","ncbi_id":452342},{"id":1500,"name":"Hericiaceae","rank":"family","taxon_db":"mycobank","external_id":"80854","ncbi_id":40458}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.5281/zenodo.3541281","structure_smiles":"COC1=CC(=CC(=C1Cl)OC)CO","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0009475"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},"smiles":"COC1=CC(CO)=CC(OC)=C1Cl","kingdom":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000000","name":"Organic compounds","chemont_id":"CHEMONTID:0000000","description":"Compounds that contain at least one carbon atom, excluding isocyanide/cyanide and their non-hydrocarbyl derivatives, thiophosgene, carbon diselenide, carbon monosulfide, carbon disulfide, carbon subsulfide, carbon monoxide, carbon dioxide, Carbon suboxide, and dicarbon monoxide."},"inchikey":"InChIKey=NEORIYMPRMFPGM-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004113","name":"Methoxybenzenes","chemont_id":"CHEMONTID:0004113","description":"Organic aromatic compounds containing a monocyclic benzene moiety carrying exactly or one more methoxy groups."},"ancestors":["Alcohols and polyols","Alkyl aryl ethers","Anisoles","Aromatic alcohols","Aryl chlorides","Aryl halides","Benzene and substituted derivatives","Benzenoids","Benzyl alcohols","Chemical entities","Chlorobenzenes","Dimethoxybenzenes","Ethers","Halobenzenes","Hydrocarbon derivatives","Methoxybenzenes","Organic compounds","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organooxygen compounds","Phenol ethers","Phenoxy compounds","Primary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as dimethoxybenzenes. 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They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003073","name":"Aromatic alcohols","chemont_id":"CHEMONTID:0003073","description":"Compounds containing an alcohol group attached to an aromatic carbon."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzenes (CHEBI:22712)","benzyl alcohols (CHEBI:22743)","methoxybenzene (CHEBI:51683)","organochlorine compound (CHEBI:36683)","aromatic ether (CHEBI:35618)","primary alcohol (CHEBI:15734)","organic molecule (CHEBI:72695)","aromatic alcohol (CHEBI:33854)","dimethoxybenzene (CHEBI:51681)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","organohalogen compound (CHEBI:36684)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","haloarene (CHEBI:50887)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":[]}}