{"id":13770,"npaid":"NPA013770","original_name":"Cyanosporaside C","mol_formula":"C23H22ClNO7","mol_weight":"459.8820","exact_mass":"459.1085","inchikey":"JDWXQXVZKUSNSM-NYUUDHSBSA-N","smiles":"C[C@@H]1[C@](C(=O)[C@H]([C@@H](O1)O[C@]23[C@H](C=CC2=CC4=C(C=C(C=C34)CC#N)Cl)O)O)(C)OC(=O)C","cluster_id":1514,"node_id":1243,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C23H22ClNO7/c1-11-22(3,31-12(2)26)20(29)19(28)21(30-11)32-23-14(4-5-18(23)27)10-15-16(23)8-13(6-7-25)9-17(15)24/h4-5,8-11,18-19,21,27-28H,6H2,1-3H3/t11-,18+,19-,21+,22+,23-/m1/s1","m_plus_h":"460.1158","m_plus_na":"482.0977","origin_reference":{"doi":"10.1021/ja311065v","pmid":23458364,"authors":"Lane, Amy L.; Nam, Sang-Jip; Fukuda, Takashi; Yamanaka, Kazuya; Kauffman, Christopher A.; Jensen, Paul R.; Fenical, William; Moore, Bradley S.","title":"Structures and comparative characterization of biosynthetic gene clusters for cyanosporasides, enediyne-derived natural products from marine actinomycetes","journal":"Journal of the American Chemical Society","year":2013,"volume":"135","issue":"11","pages":"4171-4174"},"origin_organism":{"id":4081,"type":"Bacterium","genus":"Salinispora","species":"pacifica CNS-143","taxon":{"id":255,"name":"Salinispora","rank":"genus","taxon_db":"lpsn","external_id":"516542","ncbi_id":168694,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":246,"name":"Micromonosporales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85008},{"id":247,"name":"Micromonosporaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":28056}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/ja311065v","structure_smiles":"C[C@@H]1[C@](C(=O)[C@H]([C@@H](O1)O[C@]23[C@H](C=CC2=CC4=C(C=C(C=C34)CC#N)Cl)O)O)(C)OC(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0011568"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000021","name":"Indenes and isoindenes","chemont_id":"CHEMONTID:0000021","description":"Compounds containing an indene moiety(which consists of a cyclopentadiene fused to a benzene ring), or a isoindene moiety (which consists of a cyclopentadiene fused to cyclohexadiene ring)."},"smiles":"C[C@H]1O[C@@H](O[C@]23[C@@H](O)C=CC2=CC2=C(Cl)C=C(CC#N)C=C32)[C@H](O)C(=O)[C@@]1(C)OC(C)=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=JDWXQXVZKUSNSM-NYUUDHSBSA-N","subclass":null,"ancestors":["Acetals","Alcohols and polyols","Alpha-acyloxy carbonyl compounds","Alpha-acyloxy ketones","Aryl chlorides","Aryl halides","Benzenoids","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Ethers","Hydrocarbon derivatives","Indenes and isoindenes","Ketones","Monocarboxylic acids and derivatives","Monosaccharides","Nitriles","Organic acids and derivatives","Organic compounds","Organic cyanides","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxanes","Secondary alcohols"],"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 indenes and isoindenes. These are compounds containing an indene moiety(which consists of a cyclopentadiene fused to a benzene ring), or a isoindene moiety (which consists of a cyclopentadiene fused to cyclohexadiene ring).","substituents":["Indene","Alpha-acyloxy ketone","Aryl chloride","Aryl halide","Monosaccharide","Oxane","Carboxylic acid ester","Ketone","Secondary alcohol","Cyclic ketone","Organoheterocyclic compound","Oxacycle","Carboxylic acid derivative","Acetal","Monocarboxylic acid or derivatives","Nitrile","Carbonitrile","Hydrocarbon derivative","Organic oxide","Organohalogen compound","Alcohol","Organopnictogen compound","Organochloride","Organonitrogen compound","Carbonyl group","Organic oxygen compound","Organic nitrogen compound","Organooxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000021","name":"Indenes and isoindenes","chemont_id":"CHEMONTID:0000021","description":"Compounds containing an indene moiety(which consists of a cyclopentadiene fused to a benzene ring), or a isoindene moiety (which consists of a cyclopentadiene fused to cyclohexadiene ring)."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003420","name":"Alpha-acyloxy ketones","chemont_id":"CHEMONTID:0003420","description":"Ketones that have an acyloxy substituent alpha to the carbonyl group. They have the general structure R4C(=O)OC(R2)(R3)C(R1)=O (R1=organyl, R4=H or organyl; R2,R3 = any atom)."},{"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/C0001540","name":"Monosaccharides","chemont_id":"CHEMONTID:0001540","description":"Compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn."},{"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/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/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/C0000362","name":"Nitriles","chemont_id":"CHEMONTID:0000362","description":"Compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N."},{"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/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["ketone (CHEBI:17087)","carboxylic ester (CHEBI:33308)","lignan (CHEBI:25036)","oxanes (CHEBI:46942)","monosaccharide (CHEBI:35381)","organochlorine compound (CHEBI:36683)","secondary alcohol (CHEBI:35681)","cyclic ketone (CHEBI:3992)","oxacycle (CHEBI:38104)","nitrile (CHEBI:18379)","carbonyl compound (CHEBI:36586)","acetal (CHEBI:59769)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","indene (CHEBI:37910)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","organic heterocyclic compound (CHEBI:24532)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","organohalogen compound (CHEBI:36684)","haloarene (CHEBI:50887)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","cyanides (CHEBI:23424)","ether (CHEBI:25698)","benzenoid aromatic compound (CHEBI:33836)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":true,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":[]}}