{"id":8577,"npaid":"NPA008577","original_name":"Colletotrichin","mol_formula":"C28H42O7","mol_weight":"490.6370","exact_mass":"490.2931","inchikey":"IUNGBSYMDFEAMS-KPRONASWSA-N","smiles":"CC1=C(C(=O)C(=C(O1)OC)C[C@H]2C(=C)CC[C@H]3[C@]2(CC[C@@H]([C@]3(C)CCC(C)(C)O)O)C)C(=O)OC","cluster_id":3654,"node_id":90,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H42O7/c1-16-9-10-20-27(5,12-11-21(29)28(20,6)14-13-26(3,4)32)19(16)15-18-23(30)22(24(31)33-7)17(2)35-25(18)34-8/h19-21,29,32H,1,9-15H2,2-8H3/t19-,20-,21-,27-,28+/m0/s1","m_plus_h":"491.3004","m_plus_na":"513.2823","origin_reference":{"doi":"10.1016/s0040-4039(01)83583-8","pmid":null,"authors":"Kimura, Yasuo; Gohbara, Masatoshi; Suzuki, Akinori","title":"Assignment of 13C-nmr spectrum and biosynthesis of colletotrichin","journal":"Tetrahedron Letters","year":1977,"volume":"18","issue":"52","pages":"4615-4618"},"origin_organism":{"id":3670,"type":"Fungus","genus":"Colletotrichum","species":"nicotianae","taxon":{"id":1106,"name":"Colletotrichum","rank":"genus","taxon_db":"mycobank","external_id":"7737","ncbi_id":5455,"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":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":1104,"name":"Glomerellales","rank":"order","taxon_db":"mycobank","external_id":"515429","ncbi_id":1028384},{"id":1105,"name":"Glomerellaceae","rank":"family","taxon_db":"mycobank","external_id":"504454","ncbi_id":681950}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/s0040-4039(01)83583-8","structure_smiles":"CC1=C(C(=O)C(=C(O1)OC)C[C@H]2C(=C)CC[C@H]3[C@]2(CC[C@@H]([C@]3(C)CCC(C)(C)O)O)C)C(=O)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002614"},{"external_db_name":"npmrd","external_db_code":"NP0276211"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000086","name":"Pyrans","chemont_id":"CHEMONTID:0000086","description":"Compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and  two ring double bonds."},"smiles":"COC(=O)c1c(C)oc(OC)c(C[C@H]2C(=C)CC[C@@H]3[C@@](C)(CCC(C)(C)O)[C@@H](O)CC[C@@]23C)c1=O","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=IUNGBSYMDFEAMS-KPRONASWSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000481","name":"Pyranones and derivatives","chemont_id":"CHEMONTID:0000481","description":"Compounds containing a pyran ring which bears a ketone."},"ancestors":["Alcohols and polyols","Alkyl aryl ethers","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Cyclic ketones","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Ketones","Methyl esters","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Pyranones and derivatives","Pyrans","Secondary alcohols","Tertiary alcohols","Vinylogous esters"],"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 pyranones and derivatives. These are compounds containing a pyran ring which bears a ketone.","substituents":["Alkyl aryl ether","Pyranone","Cyclic alcohol","Heteroaromatic compound","Tertiary alcohol","Vinylogous ester","Methyl ester","Carboxylic acid ester","Secondary alcohol","Cyclic ketone","Monocarboxylic acid or derivatives","Ether","Carboxylic acid derivative","Oxacycle","Hydrocarbon derivative","Organooxygen compound","Organic oxide","Alcohol","Organic oxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000481","name":"Pyranones and derivatives","chemont_id":"CHEMONTID:0000481","description":"Compounds containing a pyran ring which bears a ketone."},"intermediate_nodes":[],"alternative_parents":[{"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/C0003891","name":"Vinylogous esters","chemont_id":"CHEMONTID:0003891","description":"Organic compounds containing an ester 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/C0003416","name":"Methyl esters","chemont_id":"CHEMONTID:0003416","description":"Organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"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/C0003487","name":"Cyclic ketones","chemont_id":"CHEMONTID:0003487","description":"Organic compounds containing a ketone that is conjugated to a cyclic moiety."},{"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/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/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/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":["aromatic ether (CHEBI:35618)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","tertiary alcohol (CHEBI:26878)","carboxylic ester (CHEBI:33308)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","cyclic ketone (CHEBI:3992)","organic hydroxy compound (CHEBI:33822)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","pyranone (CHEBI:37963)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","organic heterocyclic compound (CHEBI:24532)","ketone (CHEBI:17087)","pyrans (CHEBI:26407)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Triketide meroterpenoids"],"pathway_results":["Polyketides","Terpenoids"],"superclass_results":["Meroterpenoids"]}}