{"id":2711,"npaid":"NPA002711","original_name":"Oxirapentyn I","mol_formula":"C18H26O8","mol_weight":"370.3980","exact_mass":"370.1628","inchikey":"LBFSPVGODSZUPR-HNBVCVGOSA-N","smiles":"CC(=C)C#C[C@]1([C@H]([C@@H]([C@@]2(C[C@H](C(O[C@H]2[C@@H]1O)(C)C)O)OC(=O)C)O)O)O","cluster_id":484,"node_id":435,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C18H26O8/c1-9(2)6-7-17(24)12(21)13(22)18(25-10(3)19)8-11(20)16(4,5)26-15(18)14(17)23/h11-15,20-24H,1,8H2,2-5H3/t11-,12+,13+,14+,15+,17-,18-/m1/s1","m_plus_h":"371.1701","m_plus_na":"393.1520","origin_reference":{"doi":"10.1021/np500014m","pmid":24911656,"authors":"Yurchenko, Anton N.; Smetanina, Olga F.; Kalinovsky, Anatoly I.; Pushilin, Michael A.; Glazunov, Valeriy P.; Khudyakova, Yuliya V.; Kirichuk, Natalya N.; Ermakova, Svetlana P.; Dyshlovoy, Sergey A.; Yurchenko, Ekaterina A.; Afiyatullov, Shamil Sh.","title":"Oxirapentyns F-K from the marine-sediment-derived fungus Isaria felina KMM 4639","journal":"Journal of Natural Products","year":2014,"volume":"77","issue":"6","pages":"1321-1328"},"origin_organism":{"id":1697,"type":"Fungus","genus":"Isaria","species":"felina KMM 4639","taxon":{"id":919,"name":"Isaria","rank":"genus","taxon_db":"mycobank","external_id":"8636","ncbi_id":72232,"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":899,"name":"Hypocreales","rank":"order","taxon_db":"mycobank","external_id":"90477","ncbi_id":5125},{"id":913,"name":"Cordycipitaceae","rank":"family","taxon_db":"mycobank","external_id":"504360","ncbi_id":474943}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np500014m","structure_smiles":"CC(=C)C#C[C@]1([C@H]([C@@H]([C@@]2(C[C@H](C(O[C@H]2[C@@H]1O)(C)C)O)OC(=O)C)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0012923"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000123","name":"Benzopyrans","chemont_id":"CHEMONTID:0000123","description":"Organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds."},"smiles":"CC(=O)O[C@@]12C[C@@H](O)C(C)(C)O[C@H]1[C@H](O)[C@@](O)(C#CC(C)=C)[C@@H](O)[C@@H]2O","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=LBFSPVGODSZUPR-HNBVCVGOSA-N","subclass":null,"ancestors":["Alcohols and polyols","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Benzopyrans","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Cyclitols and derivatives","Dialkyl ethers","Ethers","Hydrocarbon derivatives","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Polyols","Secondary alcohols","Tertiary alcohols","Ynones"],"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 benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.","substituents":["Benzopyran","Cyclitol or derivatives","Ynone","Oxane","Cyclic alcohol","Tertiary alcohol","Carboxylic acid ester","Secondary alcohol","Carboxylic acid derivative","Oxacycle","Dialkyl ether","Ether","Monocarboxylic acid or derivatives","Polyol","Hydrocarbon derivative","Organic oxygen compound","Organic oxide","Carbonyl group","Organooxygen compound","Alcohol","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000123","name":"Benzopyrans","chemont_id":"CHEMONTID:0000123","description":"Organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001373","name":"Ynones","chemont_id":"CHEMONTID:0001373","description":"Organic compounds containing the ynone functional group, an alpha,beta unsaturated ketone group with the general structure  RC#C-C(=O)R' (R'  not H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002509","name":"Cyclitols and derivatives","chemont_id":"CHEMONTID:0002509","description":"Compounds containing a cycloalkane moiety with one hydroxyl group on each of three or more ring atoms. These of also include derivatives where the hydrogen atom of one or more of the hydroxyl groups is replaced with another atom."},{"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/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/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/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl 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":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["ynone (CHEBI:51723)","oxanes (CHEBI:46942)","organooxygen compound (CHEBI:36963)","tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","carboxylic ester (CHEBI:33308)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","benzopyran (CHEBI:22727)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","alpha,beta-unsaturated ketone (CHEBI:51721)","organic heterocyclic compound (CHEBI:24532)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":["Irregular monoterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Monoterpenoids"]}}