{"id":14456,"npaid":"NPA014456","original_name":"Concanamycin A","mol_formula":"C46H75NO14","mol_weight":"866.0990","exact_mass":"865.5188","inchikey":"DJZCTUVALDDONK-HQMSUKCRSA-N","smiles":"CC[C@H]1[C@H]([C@@H](C/C(=C/C=C/[C@@H]([C@H](OC(=O)/C(=C/C(=C/[C@H]([C@H]1O)C)/C)/OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)/C=C/C)C)O[C@H]3C[C@H]([C@@H]([C@H](O3)C)OC(=O)N)O)O)O)OC)/C)C)O","cluster_id":664,"node_id":590,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)/b16-13+,18-15+,24-17+,25-20+,36-21-/t26-,27-,28-,29+,30+,31-,32+,33-,34-,35+,37-,38+,39+,40-,41-,42-,43-,46-/m1/s1","m_plus_h":"866.5261","m_plus_na":"888.5080","origin_reference":{"doi":"10.7164/antibiotics.35.1618","pmid":7161199,"authors":"Kinashi, H; Sakaguchi, K; Higashijima, T; Miyazawa, T","title":"Structures of concanamycins B and C","journal":"Journal of Antibiotics","year":1982,"volume":"35","issue":"11","pages":"1618-1620"},"origin_organism":{"id":4069,"type":"Bacterium","genus":"Streptomyces","species":"diastatochromogenes S-45","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":"10.7164/antibiotics.35.1618","structure_smiles":"CC[C@H]1[C@H]([C@@H](C/C(=C/C=C/[C@@H]([C@H](OC(=O)/C(=C/C(=C/[C@H]([C@H]1O)C)/C)/OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)/C=C/C)C)O[C@H]3C[C@H]([C@@H]([C@H](O3)C)OC(=O)N)O)O)O)OC)/C)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000040"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005724296%Concanamycin A%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009944802%Suspect related to Concanamycin A (predicted molecular formula: C39H69N3O16) with delta m/z -30.047 (putative explanation: nan (reverse); atomic difference: -2C,-6H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009944803%Suspect related to Concanamycin A (predicted molecular formula: unknown) with delta m/z -14.016 (putative explanation: Ala->Gly substitution|Gln->Asn substitution|Glu->Asp substitution|Leu/Ile->Val substitution|Thr->Ser substitution; atomic difference: -1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009944804%Suspect related to Concanamycin A (predicted molecular formula: C39H73N5O15) with delta m/z -14.007 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009944805%Suspect related to Concanamycin A (predicted molecular formula: C44H74N2O14) with delta m/z -11.004 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009944806%Suspect related to Concanamycin A (predicted molecular formula: C41H73N3O16) with delta m/z -2.016 (putative explanation: 2-amino-3-oxo-butanoic_acid|Intact disulfide bridge|Val->Pro substitution; atomic difference: -2H|-2H|-2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009944807%Suspect related to Concanamycin A (predicted molecular formula: C42H76O18) with delta m/z 2.999 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009944808%Suspect related to Concanamycin A (predicted molecular formula: C38H76N8O12S) with delta m/z 3.01 (putative explanation: 13C3 label for SILAC; atomic difference: -3C,3C[13])%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009944809%Suspect related to Concanamycin A (predicted molecular formula: C43H71N7O12) with delta m/z 12.0 (putative explanation: formaldehyde adduct|methylation and reduction|unspecified; atomic difference: 1C|1C|1C)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009944810%Suspect related to Concanamycin A (predicted molecular formula: C38H73N9O14) with delta m/z 14.016 (putative explanation: Asn->Gln substitution|Asp->Glu substitution|Gly->Ala substitution|Methylation|Ser->Thr substitution|Val->Leu/Ile substitution|chain elongation; atomic difference: 1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009944811%Suspect related to Concanamycin A (predicted molecular formula: C43H79N3O16) with delta m/z 28.031 (putative explanation: Acetaldehyde +28|Ala->Val substitution|Cys->Met substitution|Ethylation|di-Methylation; atomic difference: 2C,4H|2C,4H|2C,4H|2C,4H|2C,4H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105005%Suspect related to Concanamycin A (predicted molecular formula SIRIUS: C39H69N3O16 / BUDDY: C44H69NO14) with delta m/z -30.047 (putative explanation: nan (reverse); atomic difference: -2C,-6H) [M+Na]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105006%Suspect related to Concanamycin A (predicted molecular formula SIRIUS: unknown / BUDDY: C45H73NO14) with delta m/z -14.016 (putative explanation: Ala->Gly substitution|Gln->Asn substitution|Glu->Asp substitution|Leu/Ile->Val substitution|Thr->Ser substitution; atomic difference: -1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H) [M+Na]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105007%Suspect related to Concanamycin A (predicted molecular formula SIRIUS: C39H73N5O15 / BUDDY: C45H73NO14) with delta m/z -14.007 (putative explanation: unspecified; atomic difference: unspecified) [M+Na]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105008%Suspect related to Concanamycin A (predicted molecular formula SIRIUS: C44H74N2O14 / BUDDY: C56H70O7) with delta m/z -11.004 (putative explanation: unspecified; atomic difference: unspecified) [M+Na]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105009%Suspect related to Concanamycin A (predicted molecular formula SIRIUS: C41H73N3O16 / BUDDY: C46H73NO14) with delta m/z -2.016 (putative explanation: 2-amino-3-oxo-butanoic_acid|Intact disulfide bridge|Val->Pro substitution; atomic difference: -2H|-2H|-2H) [M+Na]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105010%Suspect related to Concanamycin A (predicted molecular formula SIRIUS: C42H76O18 / BUDDY: C53H72O10) with delta m/z 2.999 (putative explanation: unspecified; atomic difference: unspecified) [M+Na]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105011%Suspect related to Concanamycin A (predicted molecular formula SIRIUS: C38H76N8O12S / BUDDY: C50H76O12) with delta m/z 3.01 (putative explanation: 13C3 label for SILAC; atomic difference: -3C,3C[13]) [M+Na]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105012%Suspect related to Concanamycin A (predicted molecular formula SIRIUS: C43H71N7O12 / BUDDY: C47H75NO14) with delta m/z 12.0 (putative explanation: formaldehyde adduct|methylation and reduction|unspecified; atomic difference: 1C|1C|1C) [M+Na]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105013%Suspect related to Concanamycin A (predicted molecular formula SIRIUS: C38H73N9O14 / BUDDY: C47H77NO14) with delta m/z 14.016 (putative explanation: Asn->Gln substitution|Asp->Glu substitution|Gly->Ala substitution|Methylation|Ser->Thr substitution|Val->Leu/Ile substitution|chain elongation; atomic difference: 1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H) [M+Na]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105014%Suspect related to Concanamycin A (predicted molecular formula SIRIUS: C43H79N3O16 / BUDDY: C48H79NO14) with delta m/z 28.031 (putative explanation: Acetaldehyde +28|Ala->Val substitution|Cys->Met substitution|Ethylation|di-Methylation; atomic difference: 2C,4H|2C,4H|2C,4H|2C,4H|2C,4H) [M+Na]+%4"},{"external_db_name":"npmrd","external_db_code":"NP0022063"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000147","name":"Macrolides and analogues","chemont_id":"CHEMONTID:0000147","description":"Organic compounds containing a lactone ring of at least twelve members."},"smiles":"CC[C@H]1[C@@H](O)[C@H](C)C\\C(C)=C\\C=C\\[C@H](OC)[C@H](OC(=O)\\C(OC)=C\\C(\\C)=C\\[C@@H](C)[C@H]1O)[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@H](C)[C@H](O1)\\C=C\\C","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=DJZCTUVALDDONK-HQMSUKCRSA-N","subclass":null,"ancestors":["Acetals","Alcohols and polyols","Alpha,beta-unsaturated carboxylic esters","Amino acids and derivatives","Amino acids, peptides, and analogues","Carbamate esters","Carbamic acids and derivatives","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Enoate esters","Ethers","Glycosyl compounds","Hemiacetals","Hydrocarbon derivatives","Lactones","Macrolides and analogues","Monocarboxylic acids and derivatives","Monosaccharides","O-glycosyl compounds","Organic acids and derivatives","Organic carbonic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxanes","Phenylpropanoids and polyketides","Secondary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). 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These are organic compounds containing a lactone ring of at least twelve members.","substituents":["Macrolide","Glycosyl compound","O-glycosyl compound","Monosaccharide","Oxane","Carbamic acid ester","Enoate ester","Alpha,beta-unsaturated carboxylic ester","Carboxylic acid ester","Hemiacetal","Lactone","Carbonic acid derivative","Secondary alcohol","Organoheterocyclic compound","Oxacycle","Carboxylic acid derivative","Acetal","Monocarboxylic acid or derivatives","Dialkyl ether","Ether","Organonitrogen compound","Alcohol","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organooxygen compound","Hydrocarbon derivative","Organic oxide","Carbonyl group","Aliphatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000147","name":"Macrolides and analogues","chemont_id":"CHEMONTID:0000147","description":"Organic compounds containing a lactone ring of at least twelve members."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002207","name":"O-glycosyl compounds","chemont_id":"CHEMONTID:0002207","description":"Glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond."},{"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/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/C0001162","name":"Carbamate esters","chemont_id":"CHEMONTID:0001162","description":"Compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003626","name":"Enoate esters","chemont_id":"CHEMONTID:0003626","description":"An alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000364","name":"Organic carbonic acids and derivatives","chemont_id":"CHEMONTID:0000364","description":"Compounds comprising the organic carbonic acid or a derivative thereof."},{"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/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001092","name":"Hemiacetals","chemont_id":"CHEMONTID:0001092","description":"Compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen )."},{"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/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/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/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."},{"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."},{"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/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."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:73167","annotations":["carbamate ester","concanamycin"]}],"predicted_chebi_terms":["glycoside (CHEBI:24400)","monosaccharide (CHEBI:35381)","oxanes (CHEBI:46942)","carbamate ester (CHEBI:23003)","enoate ester (CHEBI:51702)","organooxygen compound (CHEBI:36963)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","hemiacetal (CHEBI:5653)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","acetal (CHEBI:59769)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","organonitrogen compound (CHEBI:35352)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","macrolide (CHEBI:25106)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","organic heterocyclic compound (CHEBI:24532)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","carbon oxoacid (CHEBI:35605)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Macrolides and lactone polyketides (PK04)"]},"npclassifier":{"isglycoside":true,"class_results":["Bafilomycins"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}