{"id":20531,"npaid":"NPA020531","original_name":"Mitomycin C","mol_formula":"C15H18N4O5","mol_weight":"334.3320","exact_mass":"334.1277","inchikey":"NWIBSHFKIJFRCO-WUDYKRTCSA-N","smiles":"CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)N","cluster_id":5640,"node_id":3993,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1","m_plus_h":"335.1350","m_plus_na":"357.1169","origin_reference":{"doi":"10.1021/ja00875a032","pmid":null,"authors":"Webb, John S; Cosulich, Donna B; Mowat, John H; Patrick, James B; Broschard, Robert W; Meyer, Walter E; Williams, Richard P; Wolf, Carl F; Fulmor, William; Pidacks, Charles; others","title":"The Structures of Mitomycins A, B and C and Porfiromycin-Part I","journal":"Journal of the American Chemical Society","year":1962,"volume":"84","issue":"16","pages":"3185-3187"},"origin_organism":{"id":5377,"type":"Bacterium","genus":"Streptomyces","species":"vertuillatus","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"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":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/ja00875a032","structure_smiles":"CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)N","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000915"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004690989%3%MITOMYCIN&C"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004690990%3%MITOMYCIN&C"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721305%3%MITOMYCIN&C"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721306%3%MITOMYCIN&C"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721307%3%MITOMYCIN&C"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721308%3%MITOMYCIN&C"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721309%3%MITOMYCIN&C"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721310%3%MITOMYCIN&C"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721311%3%MITOMYCIN&C"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721312%3%MITOMYCIN&C"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721313%3%MITOMYCIN&C"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721314%3%MITOMYCIN&C"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721315%3%MITOMYCIN&C"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721316%3%MITOMYCIN&C"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721317%3%MITOMYCIN&C"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721318%3%MITOMYCIN&C"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721319%3%MITOMYCIN&C"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006718026%Mitomycin 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bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring."},"smiles":"[H][C@]12CN3C4=C(C(=O)C(N)=C(C)C4=O)[C@@]([H])(COC(O)=N)[C@@]3(OC)[C@@]1([H])N2","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=NWIBSHFKIJFRCO-WUDYKRTCSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000390","name":"Indolequinones","chemont_id":"CHEMONTID:0000390","description":"Polycyclic compounds containing an indolequinone moiety, which consists of an indole bearing two ketones at positions 5 and 6 (or 4 and 7)."},"ancestors":["Amines","Azacyclic compounds","Aziridines","Carbonyl compounds","Carboximidic acids and derivatives","Chemical entities","Cyclic ketones","Dialkylamines","Diazinanes","Enamines","Hydrocarbon derivatives","Imines","Indolequinones","Indoles","Indoles and derivatives","Ketones","Mitomycins","Mitomycins, mitosane and mitosene derivatives","Monoalkylamines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Piperazines","Primary amines","Pyrrolidines","Pyrrolines","Pyrrolizines","Quinones","Secondary amines","Vinylogous amides"],"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 mitomycins. These are polycyclic compounds with a structure based on an aziridine ring linked to a 7-amino-6-methyl-cyclohexa[b]pyrrolizine-5,8-dione.","substituents":["Mitomycin","Indole","Quinone","Pyrrolizine","1,4-diazinane","Piperazine","Pyrrolidine","Vinylogous amide","Pyrroline","Ketone","Aziridine","Carboximidic acid derivative","Secondary aliphatic amine","Enamine","Azacycle","Secondary amine","Primary aliphatic amine","Organic oxide","Organopnictogen compound","Organic oxygen compound","Imine","Carbonyl group","Organic nitrogen compound","Organonitrogen compound","Organooxygen compound","Hydrocarbon derivative","Primary amine","Amine","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000391","name":"Mitomycins","chemont_id":"CHEMONTID:0000391","description":"Polycyclic compounds with a structure based on an aziridine ring linked to a 7-amino-6-methyl-cyclohexa[b]pyrrolizine-5,8-dione."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004096","name":"Mitomycins, mitosane and mitosene derivatives","chemont_id":"CHEMONTID:0004096","description":"A group of pyrroloindolediones, which carry a methyl group at the 6-position of their quinone moiety. The mitosane (containing an aziridine) and mitosene server as backbone for mitomycins and their derivatives."}],"alternative_parents":[{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002495","name":"Quinones","chemont_id":"CHEMONTID:0002495","description":"Compounds having a fully conjugated cyclic dione structure, such as that of benzoquinones, derived from aromatic compounds by conversion of an even number of number of -CH= groups into -C(=O)- groups with any necessary rearrangement of double bonds (polycyclic and heterocyclic analogues are included)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000219","name":"Pyrrolizines","chemont_id":"CHEMONTID:0000219","description":"Compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000189","name":"Piperazines","chemont_id":"CHEMONTID:0000189","description":"Compounds containing a piperazine ring, which is a saturated aliphatic six-member heterocyclic with two nitrogen atoms at positions 1 and 4, as well as four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003890","name":"Vinylogous amides","chemont_id":"CHEMONTID:0003890","description":"Organic compounds containing an amine group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/C0000218","name":"Pyrrolidines","chemont_id":"CHEMONTID:0000218","description":"Compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"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/C0000103","name":"Aziridines","chemont_id":"CHEMONTID:0000103","description":"Organic compounds containing a saturated three-member heterocycle with one amino group and two methylene groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002285","name":"Carboximidic acids and derivatives","chemont_id":"CHEMONTID:0002285","description":"Compounds containing a carboximidic group, with the general formula R-C(=NR1)OR2."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002228","name":"Dialkylamines","chemont_id":"CHEMONTID:0002228","description":"Organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000470","name":"Enamines","chemont_id":"CHEMONTID:0000470","description":"Compounds containing the enamine functional group with the general structure R1N(R2)CR=C(R3)R4."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000117","name":"Imines","chemont_id":"CHEMONTID:0000117","description":"Compounds containing an imine functional group, with the general structure RN=CR2 (R = H, hydrocarbyl)."},{"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/C0000469","name":"Monoalkylamines","chemont_id":"CHEMONTID:0000469","description":"Organic compounds containing an primary aliphatic amine group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:27504","annotations":["mitomycin"]},{"source":"KEGG","source_id":"C06681","annotations":["Quinones"]}],"predicted_chebi_terms":["indoles (CHEBI:24828)","quinone (CHEBI:36141)","pyrrolizines (CHEBI:38522)","piperazines (CHEBI:26144)","enone (CHEBI:51689)","enamine (CHEBI:47989)","pyrroline (CHEBI:23763)","pyrrolidines (CHEBI:38260)","organonitrogen heterocyclic compound (CHEBI:38101)","aziridines (CHEBI:22681)","organonitrogen compound (CHEBI:35352)","secondary amino compound (CHEBI:50995)","organic molecule (CHEBI:72695)","imine (CHEBI:24783)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","alkylamine (CHEBI:13759)","organic oxide (CHEBI:25701)","mitomycin (CHEBI:25357)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","secondary amine (CHEBI:32863)","primary amine (CHEBI:32877)","indolones (CHEBI:24829)","azirinopyrroloindole (CHEBI:38303)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Alkaloids"],"superclass_results":[]}}