{"id":22372,"npaid":"NPA022372","original_name":"Stachybotrysin D","mol_formula":"C23H32O8S","mol_weight":"468.5680","exact_mass":"468.1818","inchikey":"VFZPWGCJUCFEPY-QJAXDWLUSA-N","smiles":"C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC4=C(C=C(C(=C4O3)C=O)COS(=O)(=O)O)O)(CC[C@H](C2(C)C)O)C","cluster_id":18,"node_id":18,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C23H32O8S/c1-13-5-6-18-21(2,3)19(26)7-8-22(18,4)23(13)10-15-17(25)9-14(12-30-32(27,28)29)16(11-24)20(15)31-23/h9,11,13,18-19,25-26H,5-8,10,12H2,1-4H3,(H,27,28,29)/t13-,18+,19-,22+,23-/m1/s1","m_plus_h":"469.1891","m_plus_na":"491.1710","origin_reference":{"doi":"10.1021/acs.jnatprod.7b00014","pmid":28530828,"authors":"Zhao, Jinlian; Feng, Jiamin; Tan, Zhen; Liu, Jimei; Zhao, Jianyuan; Chen, Ridao; Xie, Kebo; Zhang, Dewu; Li, Yan; Yu, Liyan; Chen, Xiaoguang; Dai, Jungui","title":"Stachybotrysins A-G, Phenylspirodrimane Derivatives from the Fungus Stachybotrys chartarum","journal":"Journal of Natural Products","year":2017,"volume":"80","issue":"6","pages":"1819-1826"},"origin_organism":{"id":7274,"type":"Fungus","genus":"Stachybotrys","species":"chartarum CGMCC 3.5365","taxon":{"id":980,"name":"Stachybotrys","rank":"genus","taxon_db":"mycobank","external_id":"10052","ncbi_id":74721,"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":978,"name":"Stachybotryaceae","rank":"family","taxon_db":"mycobank","external_id":"90922","ncbi_id":1667166}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.jnatprod.7b00014","structure_smiles":"C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC4=C(C=C(C(=C4O3)C=O)COS(=O)(=O)O)O)(CC[C@H](C2(C)C)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0016626"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000301","name":"Benzofurans","chemont_id":"CHEMONTID:0000301","description":"Organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom."},"smiles":"[H][C@@]1(C)CC[C@@]2([H])C(C)(C)[C@]([H])(O)CC[C@]2(C)[C@@]11CC2=C(O)C=C(COS(O)(=O)=O)C(C=O)=C2O1","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=VFZPWGCJUCFEPY-QJAXDWLUSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alcohols and polyols","Aldehydes","Alkyl aryl ethers","Alkyl sulfates","Aryl-aldehydes","Benzenoids","Benzofurans","Carbonyl compounds","Chemical entities","Coumarans","Cyclic alcohols and derivatives","Ethers","Hydrocarbon derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organic sulfuric acids and derivatives","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Secondary alcohols","Sulfuric acid esters","Sulfuric acid monoesters"],"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 benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.","substituents":["Coumaran","Benzofuran","1-hydroxy-2-unsubstituted benzenoid","Aryl-aldehyde","Alkyl aryl ether","Benzenoid","Sulfuric acid ester","Alkyl sulfate","Sulfate-ester","Sulfuric acid monoester","Organic sulfuric acid or derivatives","Cyclic alcohol","Secondary alcohol","Oxacycle","Ether","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Aldehyde","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000301","name":"Benzofurans","chemont_id":"CHEMONTID:0000301","description":"Organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004189","name":"Coumarans","chemont_id":"CHEMONTID:0004189","description":"Compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003213","name":"Aryl-aldehydes","chemont_id":"CHEMONTID:0003213","description":"Compounds containing an aldehyde group directly attached to an aromatic ring."},{"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/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001185","name":"Sulfuric acid monoesters","chemont_id":"CHEMONTID:0001185","description":"Organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003456","name":"Alkyl sulfates","chemont_id":"CHEMONTID:0003456","description":"Organic compounds containing a sulfate group that carries an alkyl group through an ether 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/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/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":["1-benzofurans (CHEBI:38830)","arenecarbaldehyde (CHEBI:33855)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","sulfuric ester (CHEBI:26819)","alkyl sulfate (CHEBI:29281)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","benzofurans (CHEBI:35259)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","aldehyde (CHEBI:17478)","ether (CHEBI:25698)","benzenoid aromatic compound (CHEBI:33836)","sulfuric acid derivative (CHEBI:37826)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzofuranoids (PK1310)"]},"npclassifier":{"isglycoside":false,"class_results":["Drimane sesquiterpenoids","Spriromeroterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Meroterpenoids","Sesquiterpenoids"]}}