{"id":24402,"npaid":"NPA024402","original_name":"Arthripenoid A","mol_formula":"C31H45NO8S","mol_weight":"591.7670","exact_mass":"591.2866","inchikey":"XBNTUWIGCKSSKU-WSNWQVEHSA-N","smiles":"CC[C@@H](C)[C@H]([C@@H](C)C1=C2C(=C3[C@H]([C@H]4[C@@](CC[C@@H]5[C@@]4([C@H](C[C@@H](O5)C(C)(C)O)O)C)(OC3=C1O)C)O)N=CS2)OC(=O)C","cluster_id":313,"node_id":284,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C31H45NO8S/c1-9-14(2)25(38-16(4)33)15(3)20-23(35)26-21(22-27(20)41-13-32-22)24(36)28-30(7,40-26)11-10-18-31(28,8)17(34)12-19(39-18)29(5,6)37/h13-15,17-19,24-25,28,34-37H,9-12H2,1-8H3/t14-,15+,17+,18-,19-,24-,25-,28+,30-,31+/m1/s1","m_plus_h":"592.2939","m_plus_na":"614.2758","origin_reference":{"doi":"10.1002/anie.201804317","pmid":29797385,"authors":"Zhang, Xuan; Wang, Ting Ting; Xu, Qin Lan; Xiong, Ying; Zhang, Li; Han, Hao; Xu, Kuang; Guo, Wen Jie; Xu, Qiang; Tan, Ren Xiang; Ge, Hui Ming","title":"Genome Mining and Comparative Biosynthesis of Meroterpenoids from Two Phylogenetically Distinct Fungi","journal":"Angewandte Chemie International Edition","year":2018,"volume":"57","issue":"27","pages":"8184-8188"},"origin_organism":{"id":8587,"type":"Fungus","genus":"Arthrinium","species":"sp. NF2194 WT","taxon":{"id":1001,"name":"Arthrinium","rank":"genus","taxon_db":"mycobank","external_id":"7214","ncbi_id":112177,"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":993,"name":"Xylariales","rank":"order","taxon_db":"mycobank","external_id":"90505","ncbi_id":37989},{"id":999,"name":"Apiosporaceae","rank":"family","taxon_db":"mycobank","external_id":"81935","ncbi_id":106263}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/anie.201804317","structure_smiles":"CC[C@@H](C)[C@H]([C@@H](C)C1=C2C(=C3[C@H]([C@H]4[C@@](CC[C@@H]5[C@@]4([C@H](C[C@@H](O5)C(C)(C)O)O)C)(OC3=C1O)C)O)N=CS2)OC(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0018178"}],"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":"[H][C@@](C)(CC)[C@@]([H])(OC(C)=O)[C@@]([H])(C)C1=C(O)C2=C(C3=C1SC=N3)[C@@]([H])(O)[C@@]1([H])[C@@](C)(CC[C@@]3([H])O[C@]([H])(C[C@]([H])(O)[C@]13C)C(C)(C)O)O2","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=XBNTUWIGCKSSKU-WSNWQVEHSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003410","name":"1-benzopyrans","chemont_id":"CHEMONTID:0003410","description":"Organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position."},"ancestors":["1-benzopyrans","Alcohols and polyols","Alkyl aryl ethers","Azacyclic compounds","Azoles","Benzenoids","Benzopyrans","Benzothiazoles","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Dibenzopyrans","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxanes","Polyols","Secondary alcohols","Tertiary alcohols","Thiazoles","Xanthenes"],"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 xanthenes. 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They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzothiazoles (CHEBI:37947)","aromatic ether (CHEBI:35618)","oxanes (CHEBI:46942)","benzenoid aromatic compound (CHEBI:33836)","thiazoles (CHEBI:48901)","tertiary alcohol (CHEBI:26878)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","carboxylic ester (CHEBI:33308)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","ether (CHEBI:25698)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","xanthenes (CHEBI:38835)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","azole (CHEBI:68452)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","benzopyran (CHEBI:22727)","1-benzopyran (CHEBI:38443)","dibenzopyran (CHEBI:39203)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":["Other polyketide meroterpenoids"],"pathway_results":["Polyketides","Terpenoids"],"superclass_results":["Meroterpenoids"]}}