{"id":1291,"npaid":"NPA001291","original_name":"Melleolide R","mol_formula":"C24H33ClO7","mol_weight":"468.9740","exact_mass":"468.1915","inchikey":"QDXBMSKCOMLNLC-DRCOUIQZSA-N","smiles":"CC1=C(C(=CC(=C1Cl)OC)O)C(=O)OC[C@@H]2[C@H]([C@@H]3CC(C[C@@H]3[C@@]4([C@]2([C@@H](C4)O)O)C)(C)C)O","cluster_id":863,"node_id":747,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C24H33ClO7/c1-11-18(15(26)6-16(31-5)19(11)25)21(29)32-10-14-20(28)12-7-22(2,3)8-13(12)23(4)9-17(27)24(14,23)30/h6,12-14,17,20,26-28,30H,7-10H2,1-5H3/t12-,13+,14-,17-,20+,23-,24+/m1/s1","m_plus_h":"469.1988","m_plus_na":"491.1807","origin_reference":{"doi":"10.3390/molecules20069994","pmid":26035099,"authors":"Chen, Chien-Chih; Kuo, Yueh-Hsiung; Cheng, Jing-Jy; Sung, Ping-Jyun; Ni, Ching-Li; Chen, Chin-Chu; Shen, Chien-Chang","title":"Three new sesquiterpene aryl esters from the mycelium of armillaria mellea","journal":"Molecules","year":2015,"volume":"20","issue":"6","pages":"9994-10003"},"origin_organism":{"id":977,"type":"Fungus","genus":"Armillaria","species":"mellea","taxon":{"id":1401,"name":"Armillaria","rank":"genus","taxon_db":"mycobank","external_id":"17098","ncbi_id":47424,"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":1367,"name":"Agaricales","rank":"order","taxon_db":"mycobank","external_id":"90508","ncbi_id":5338},{"id":1400,"name":"Physalacriaceae","rank":"family","taxon_db":"mycobank","external_id":"81165","ncbi_id":862241}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.3390/molecules20069994","structure_smiles":"CC1=C(C(=CC(=C1Cl)OC)O)C(=O)OC[C@@H]2[C@H]([C@@H]3CC(C[C@@H]3[C@@]4([C@]2([C@@H](C4)O)O)C)(C)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014230"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000259","name":"Prenol lipids","chemont_id":"CHEMONTID:0000259","description":"Lipids synthesized from the five-carbon-unit precursors isopentenyl diphosphate and dimethylallyl diphosphate."},"smiles":"COC1=C(Cl)C(C)=C(C(=O)OC[C@@H]2[C@@H](O)[C@@H]3CC(C)(C)C[C@@H]3[C@@]3(C)C[C@@H](O)[C@@]23O)C(O)=C1","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=QDXBMSKCOMLNLC-DRCOUIQZSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001551","name":"Diterpenoids","chemont_id":"CHEMONTID:0001551","description":"Terpene compounds formed by four isoprene units."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","3-halobenzoic acids and derivatives","Alcohols and polyols","Alkyl aryl ethers","Anisoles","Aryl chlorides","Aryl halides","Benzene and substituted derivatives","Benzenoids","Benzoic acid esters","Benzoic acids and derivatives","Benzoyl derivatives","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Chlorobenzenes","Chlorophenols","Cresols","Cyclic alcohols and derivatives","Diterpenoids","Ethers","Halobenzenes","Halobenzoic acids and derivatives","Halophenols","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Lipids and lipid-like molecules","Meta cresols","Methoxybenzenes","Methoxybenzoic acids and derivatives","Methoxyphenols","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organooxygen compounds","P-chlorophenols","P-methoxybenzoic acids and derivatives","Phenol ethers","Phenols","Phenoxy compounds","Polyols","Prenol lipids","Salicylic acid and derivatives","Secondary alcohols","Tertiary alcohols","Toluenes","Vinylogous acids","o-Hydroxybenzoic acid esters"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.","substituents":["Diterpenoid","O-hydroxybenzoic acid ester","P-methoxybenzoic acid or derivatives","Halobenzoic acid or derivatives","3-halobenzoic acid or derivatives","Salicylic acid or derivatives","Methoxyphenol","Benzoate ester","Benzoic acid or derivatives","Phenoxy compound","Methoxybenzene","Phenol ether","4-chlorophenol","M-cresol","4-halophenol","Benzoyl","Anisole","1-hydroxy-2-unsubstituted benzenoid","Toluene","Phenol","Halobenzene","Chlorobenzene","Alkyl aryl ether","Benzenoid","Monocyclic benzene moiety","Aryl halide","Aryl chloride","Vinylogous acid","Tertiary alcohol","Cyclic alcohol","Secondary alcohol","Cyclobutanol","Carboxylic acid ester","Polyol","Monocarboxylic acid or derivatives","Ether","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organochloride","Organohalogen compound","Alcohol","Aromatic homopolycyclic 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ring."},{"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."},{"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/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"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/C0001099","name":"Chlorobenzenes","chemont_id":"CHEMONTID:0001099","description":"Compounds containing one or more chlorine atoms attached to a benzene moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001030","name":"Aryl chlorides","chemont_id":"CHEMONTID:0001030","description":"Organic compounds containing the acyl chloride functional group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester 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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"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."}],"molecular_framework":"Aromatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzoate ester (CHEBI:36054)","methoxybenzoic acid (CHEBI:25238)","carbonyl compound (CHEBI:36586)","benzenes (CHEBI:22712)","methoxybenzene (CHEBI:51683)","phenols (CHEBI:33853)","organohalogen compound (CHEBI:36684)","monochlorophenol (CHEBI:38857)","hydroxytoluene (CHEBI:24751)","toluenes (CHEBI:27024)","organochlorine compound (CHEBI:36683)","aromatic ether (CHEBI:35618)","enone (CHEBI:51689)","enol (CHEBI:33823)","tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","carboxylic ester (CHEBI:33308)","polyol (CHEBI:26191)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","diterpenoid (CHEBI:23849)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","hydroxybenzoic acid (CHEBI:24676)","halophenol (CHEBI:38856)","chlorophenol (CHEBI:23150)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","haloarene (CHEBI:50887)","alcohol (CHEBI:30879)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C20 isoprenoids (diterpenes) (PR0104)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Protoilludane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}