{"id":18446,"npaid":"NPA018446","original_name":"2,3,4-trihydroxy-6-(hydroxymethyl)-5-methylbenzylacohol","mol_formula":"C9H12O5","mol_weight":"200.1900","exact_mass":"200.0685","inchikey":"VELVFVFRNPXMHS-UHFFFAOYSA-N","smiles":"CC1=C(C(=C(C(=C1O)O)O)CO)CO","cluster_id":6056,"node_id":4241,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C9H12O5/c1-4-5(2-10)6(3-11)8(13)9(14)7(4)12/h10-14H,2-3H2,1H3","m_plus_h":"201.0758","m_plus_na":"223.0577","origin_reference":{"doi":"10.7164/antibiotics.54.297","pmid":11372786,"authors":"Nishihara; Takase; Tsujii; Hatanaka; Hashimoto","title":"New anti-influenza agents, FR198248 and its derivatives. II. Characterization of FR198248, its related compounds and some derivatives","journal":"Journal of Antibiotics","year":2001,"volume":"54","issue":"3","pages":"297-303"},"origin_organism":{"id":406,"type":"Fungus","genus":"Aspergillus","species":"terreus","taxon":{"id":1237,"name":"Aspergillus","rank":"genus","taxon_db":"mycobank","external_id":"7248","ncbi_id":5052,"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":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.54.297","structure_smiles":"CC1=C(C(=C(C(=C1O)O)O)CO)CO","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003672"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000134","name":"Phenols","chemont_id":"CHEMONTID:0000134","description":"Compounds containing a phenol moiety, which is a benzene bearing a hydroxyl group."},"smiles":"CC1=C(CO)C(CO)=C(O)C(O)=C1O","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=VELVFVFRNPXMHS-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001310","name":"Benzenetriols and derivatives","chemont_id":"CHEMONTID:0001310","description":"Organic compounds containing three hydroxyl groups attached to a benzene ring."},"ancestors":["Alcohols and polyols","Aromatic alcohols","Benzene and substituted derivatives","Benzenetriols and derivatives","Benzenoids","Benzyl alcohols","Chemical entities","Cresols","Hydrocarbon derivatives","Meta cresols","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Ortho cresols","Para cresols","Phenols","Polyols","Primary alcohols","Pyrogallols and derivatives","Toluenes"],"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 pyrogallols and derivatives. These are compounds containing a 1,2,3-trihydroxybenzene moiety.","substituents":["Pyrogallol derivative","P-cresol","O-cresol","M-cresol","Benzyl alcohol","Toluene","Monocyclic benzene moiety","Polyol","Organic oxygen compound","Hydrocarbon derivative","Aromatic alcohol","Primary alcohol","Organooxygen compound","Alcohol","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000397","name":"Pyrogallols and derivatives","chemont_id":"CHEMONTID:0000397","description":"Compounds containing a 1,2,3-trihydroxybenzene moiety."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001275","name":"Para cresols","chemont_id":"CHEMONTID:0001275","description":"Compounds containing a para cresol moiety, which consists of a benzene ring bearing one hydroxyl group at ring positions 1 and 4."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001274","name":"Ortho cresols","chemont_id":"CHEMONTID:0001274","description":"Organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001273","name":"Meta cresols","chemont_id":"CHEMONTID:0001273","description":"Aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000033","name":"Benzyl alcohols","chemont_id":"CHEMONTID:0000033","description":"Organic compounds containing the phenylmethanol substructure."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001091","name":"Toluenes","chemont_id":"CHEMONTID:0001091","description":"Compounds containing a benzene ring which bears a methane group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. 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":["hydroxytoluene (CHEBI:24751)","benzyl alcohols (CHEBI:22743)","toluenes (CHEBI:27024)","polyol (CHEBI:26191)","primary alcohol (CHEBI:15734)","organic molecule (CHEBI:72695)","aromatic alcohol (CHEBI:33854)","benzenetriol (CHEBI:22707)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","phenols (CHEBI:33853)","methoxybenzene (CHEBI:51683)","benzenes (CHEBI:22712)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Simple aromatic polyketides"],"pathway_results":["Polyketides"],"superclass_results":["Aromatic polyketides"]}}