{"id":13078,"npaid":"NPA013078","original_name":"Chaetoglobosin A","mol_formula":"C32H36N2O5","mol_weight":"528.6490","exact_mass":"528.2624","inchikey":"OUMWCYMRLMEZJH-YOAIXWIWSA-N","smiles":"C[C@H]/1C/C=C\\[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4C2(C(=O)/C=C\\C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C","cluster_id":57,"node_id":53,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C32H36N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,24,27-29,33,37H,8,15H2,1-4H3,(H,34,38)/b10-7-,13-12-,18-14-/t17-,19-,22-,24-,27-,28+,29-,31+,32?/m0/s1","m_plus_h":"529.2697","m_plus_na":"551.2516","origin_reference":{"doi":"10.1016/s0040-4039(01)86820-9","pmid":null,"authors":"S. Sekita, K. Yoshihira, S. Natori & H. Kuwano","title":"STRUCTURES OF CHAETOGLOBOSIN A AND B, CYTOTOXIC METABOLITES OF CHAETOMIUM GLOBOSUM","journal":"Tetrahedron Letters","year":1973,"volume":"14","issue":"23","pages":"2109-2112"},"origin_organism":{"id":277,"type":"Fungus","genus":"Chaetomium","species":"globosum","taxon":{"id":1058,"name":"Chaetomium","rank":"genus","taxon_db":"mycobank","external_id":"953","ncbi_id":5149,"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":1050,"name":"Sordariales","rank":"order","taxon_db":"mycobank","external_id":"90499","ncbi_id":5139},{"id":1056,"name":"Chaetomiaceae","rank":"family","taxon_db":"mycobank","external_id":"80582","ncbi_id":35718}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/s0040-4039(01)86820-9","structure_smiles":"C[C@H]/1C/C=C\\[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4C2(C(=O)/C=C\\C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000968"},{"external_db_name":"mibig","external_db_code":"BGC0002539"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004689191%3%chaetoglobosins"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004689192%3%chaetoglobosins"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004714263%3%chaetoglobosins"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004714264%3%chaetoglobosins"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004714265%3%chaetoglobosins"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004714266%3%chaetoglobosins"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004714267%3%chaetoglobosins"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004714268%3%chaetoglobosins"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004714269%3%chaetoglobosins"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004714270%3%chaetoglobosins"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004714271%3%chaetoglobosins"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004714272%3%chaetoglobosins"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004714273%3%chaetoglobosins"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004714274%3%chaetoglobosins"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004714275%3%chaetoglobosins"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004714276%3%chaetoglobosins"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004714277%3%chaetoglobosins"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000855161%NCGC00385184-01_C32H36N2O5_chaetoglobin A%1!CCMSLIB00000855164%NCGC00385184-01_C32H36N2O5_chaetoglobin A%1!CCMSLIB00000855166%NCGC00385184-01_C32H36N2O5_chaetoglobin A%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005725547%Chaetoglobosin A%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009952807%Suspect related to Massbank:AC000084 Chaetoglobosin A (predicted molecular formula: C32H38N2O5) with delta m/z 2.016 (putative explanation: Pro->Val substitution|reduction; atomic difference: 2H|2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009952808%Suspect related to Massbank:AC000084 Chaetoglobosin A (predicted molecular formula: C32H39N3O5) with delta m/z 17.027 (putative explanation: replacement of proton with ammonium ion; atomic difference: 3H,1N)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727060%Massbank:AC000082 Chaetoglobosin A%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727167%Massbank:AC000083 Chaetoglobosin A%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727279%Massbank:AC000087 Chaetoglobosin A%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727338%Massbank:AC000089 Chaetoglobosin A%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727538%Massbank:AC000088 Chaetoglobosin A%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727671%Massbank:AC000081 Chaetoglobosin A%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727686%Massbank:AC000085 Chaetoglobosin A%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727758%Massbank:AC000084 Chaetoglobosin A%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727770%Massbank:AC000086 Chaetoglobosin A%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004689189%3%chaetoglobosins"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004689190%3%chaetoglobosins"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012113010%Suspect related to Massbank:AC000084 Chaetoglobosin A (predicted molecular formula SIRIUS: C32H38N2O5 / BUDDY: C32H38N2O5) with delta m/z 2.016 (putative explanation: Pro->Val substitution|reduction; atomic difference: 2H|2H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012113011%Suspect related to Massbank:AC000084 Chaetoglobosin A (predicted molecular formula SIRIUS: C32H39N3O5 / BUDDY: C28H35N9O3) with delta m/z 17.027 (putative explanation: replacement of proton with ammonium ion; atomic difference: 3H,1N) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00011428638%chaetoglobosin A%3"},{"external_db_name":"npmrd","external_db_code":"NP0306760"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=OUMWCYMRLMEZJH-YOAIXWIWSA-N"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000211","name":"Indoles and derivatives","chemont_id":"CHEMONTID:0000211","description":"Organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring."},"smiles":"[H]\\C1=C([H])\\[C@@]2([H])[C@]3([H])O[C@]3(C)[C@@]([H])(C)[C@@]3([H])[C@]([H])(CC4=CNC5=CC=CC=C45)N=C(O)C23C(=O)\\C([H])=C([H])/C(=O)[C@]([H])(O)\\C(C)=C([H])/[C@@]([H])(C)C1","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=OUMWCYMRLMEZJH-YOAIXWIWSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002497","name":"Indoles","chemont_id":"CHEMONTID:0002497","description":"Compounds containing an indole moiety, which consists of pyrrole ring fused to benzene  to form 2,3-benzopyrrole."},"ancestors":["3-alkylindoles","Alcohols and polyols","Azacyclic compounds","Benzenoids","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Chemical entities","Cyclic carboximidic acids","Cyclic ketones","Dialkyl ethers","Epoxides","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Isoindoles and derivatives","Ketones","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxepanes","Propargyl-type 1,3-dipolar organic compounds","Pyrroles","Pyrrolines","Secondary alcohols","Substituted pyrroles"],"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 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.","substituents":["3-alkylindole","Isoindole or derivatives","Oxepane","Benzenoid","Substituted pyrrole","Heteroaromatic compound","Cyclic carboximidic acid","Pyrroline","Pyrrole","Cyclic ketone","Secondary alcohol","Ketone","Oxacycle","Azacycle","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Ether","Oxirane","Dialkyl ether","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Carbonyl group","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004196","name":"3-alkylindoles","chemont_id":"CHEMONTID:0004196","description":"Compounds containing an indole moiety that carries an alkyl chain at the 3-position."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001819","name":"Isoindoles and derivatives","chemont_id":"CHEMONTID:0001819","description":"Polycyclic compounds containing an isoindole moiety, which is structurally characterized by a cyclohexadiene fused to a pyrrole ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001729","name":"Oxepanes","chemont_id":"CHEMONTID:0001729","description":"Compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002257","name":"Substituted pyrroles","chemont_id":"CHEMONTID:0002257","description":"Heterocyclic compounds containing a pyrrole ring substituted at one or more positions."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000091","name":"Pyrrolines","chemont_id":"CHEMONTID:0000091","description":"Compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms."},{"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/C0003881","name":"Cyclic carboximidic acids","chemont_id":"CHEMONTID:0003881","description":"Organic acids with the general formula RC(=N)-OH (R=H, organic group), where the carboximidic acid group is part of a cycle."},{"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/C0003633","name":"Propargyl-type 1,3-dipolar organic compounds","chemont_id":"CHEMONTID:0003633","description":"Organic 1,3-dipolar compounds with the general structure  X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O)."},{"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/C0000159","name":"Epoxides","chemont_id":"CHEMONTID:0000159","description":"Compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms)."},{"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/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen 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":["isoindoles (CHEBI:24897)","oxacycle (CHEBI:38104)","pyrroles (CHEBI:26455)","benzenoid aromatic compound (CHEBI:33836)","pyrroline (CHEBI:23763)","organic aromatic compound (CHEBI:33659)","carboximidic acid (CHEBI:48378)","secondary alcohol (CHEBI:35681)","cyclic ketone (CHEBI:3992)","dipolar compound (CHEBI:51151)","epoxide (CHEBI:32955)","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)","indoles (CHEBI:24828)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Cytochalasan alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Pseudoalkaloids (transamidation)"]}}