{"id":18031,"npaid":"NPA018031","original_name":"Flammulinolide G","mol_formula":"C14H16O3","mol_weight":"232.2790","exact_mass":"232.1099","inchikey":"XNNQVYSVPFCXGD-GFCCVEGCSA-N","smiles":"CC1=C2COC(=O)C2=C3[C@H](C(CC3=C1)(C)C)O","cluster_id":5969,"node_id":1191,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C14H16O3/c1-7-4-8-5-14(2,3)12(15)10(8)11-9(7)6-17-13(11)16/h4,12,15H,5-6H2,1-3H3/t12-/m1/s1","m_plus_h":"233.1172","m_plus_na":"255.0991","origin_reference":{"doi":"10.1016/j.tet.2012.02.021","pmid":null,"authors":"Wang, Yaqi; Bao, Li; Liu, Dailin; Yang, Xiaoli; Li, Shaifei; Gao, Hao; Yao, Xinsheng; Wen, Huaan; Liu, Hongwei","title":"Two new sesquiterpenes and six norsesquiterpenes from the solid culture of the edible mushroom Flammulina velutipes","journal":"Tetrahedron","year":2012,"volume":"68","issue":"14","pages":"3012-3018"},"origin_organism":{"id":156,"type":"Fungus","genus":"Flammulina","species":"velutipes","taxon":{"id":1402,"name":"Flammulina","rank":"genus","taxon_db":"mycobank","external_id":"17601","ncbi_id":38944,"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":"10.1016/j.tet.2012.02.021","structure_smiles":"CC1=C2COC(=O)C2=C3[C@H](C(CC3=C1)(C)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0041223"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004191","name":"Isocoumarans","chemont_id":"CHEMONTID:0004191","description":"Compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 1,3-dihydrofuran ring."},"smiles":"CC1=C2COC(=O)C2=C2[C@@H](O)C(C)(C)CC2=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=XNNQVYSVPFCXGD-GFCCVEGCSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003409","name":"Isobenzofuranones","chemont_id":"CHEMONTID:0003409","description":"Compounds containing a 2-benzofuran moiety that carries an oxo group at the 1 position."},"ancestors":["Alcohols and polyols","Benzenoids","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Hydrocarbon derivatives","Indanes","Isobenzofuranones","Isocoumarans","Lactones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phthalides","Secondary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as phthalides. These are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,.","substituents":["Phthalide","Indane","Benzenoid","Secondary alcohol","Lactone","Carboxylic acid ester","Oxacycle","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001873","name":"Phthalides","chemont_id":"CHEMONTID:0001873","description":"Compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000027","name":"Indanes","chemont_id":"CHEMONTID:0000027","description":"Compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring."},{"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/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"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/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["indanes (CHEBI:46940)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","2-benzofurans (CHEBI:38831)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic heterocyclic compound (CHEBI:24532)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","isobenzofuranone (CHEBI:55372)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Isolactarane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}