{"id":33449,"npaid":"NPA033449","original_name":"Methanobactin","mol_formula":"C44H58N12O16S5","mol_weight":"1171.3510","exact_mass":"1170.2697","inchikey":"XOADWJQVJWCREC-DZHAIUNBSA-N","smiles":"CSCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)SC2=C(O)[NH]C(C(=O)OC(C)C)=N2)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N2CCCC2C2=NC(O)=C([NH]2)C(=S)N[C@@H](CO)C(=O)N1)C(=O)O","cluster_id":9625,"node_id":6436,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C44H58N12O16S5/c1-19(2)72-43(70)32-54-38(66)40(55-32)77-44(71)45-14-29(60)46-24(15-57)33(61)49-27-18-76-75-17-26(35(63)47-22(42(68)69)10-12-74-3)50-34(62)25(16-58)51-39(73)30-37(65)53-31(52-30)28-5-4-11-56(28)41(67)23(48-36(27)64)13-20-6-8-21(59)9-7-20/h6-9,19,22-28,57-59,65-66H,4-5,10-18H2,1-3H3,(H,45,71)(H,46,60)(H,47,63)(H,48,64)(H,49,61)(H,50,62)(H,51,73)(H,52,53)(H,54,55)(H,68,69)/t22-,23-,24-,25-,26-,27-,28?/m0/s1","m_plus_h":"1171.2770","m_plus_na":"1193.2589","origin_reference":{"doi":"10.1126/science.1098322","pmid":15361623,"authors":"Kim, Hyung J.; Graham, David W.; DiSpirito, Alan A.; Alterman, Michail A.; Galeva, Nadezhda; Larive, Cynthia K.; Asunskis, Dan; Sherwood, Peter M. A.","title":"Methanobactin, a copper-acquisition compound from methane-oxidizing bacteria","journal":"Science","year":2004,"volume":"305","issue":"5690","pages":"1612-1615"},"origin_organism":{"id":10808,"type":"Bacterium","genus":"Methylosinus","species":"trichosporium OB3b","taxon":{"id":1938,"name":"Methylosinus","rank":"genus","taxon_db":"lpsn","external_id":"  516073","ncbi_id":null,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":2,"name":"Proteobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1224},{"id":3,"name":"Alphaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":28211},{"id":1930,"name":"Hyphomicrobiales","rank":"order","taxon_db":"lpsn","external_id":" 5020","ncbi_id":null},{"id":1937,"name":"Methylocystaceae","rank":"family","taxon_db":"lpsn","external_id":" 859","ncbi_id":null}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1126/science.1098322","structure_smiles":"CSCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)SC2=C(O)[NH]C(C(=O)OC(C)C)=N2)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N2CCCC2C2=NC(O)=C([NH]2)C(=S)N[C@@H](CO)C(=O)N1)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002133"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic acids and derivatives","chemont_id":"CHEMONTID:0000265","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH or a derivative thereof."},"smiles":"[H][C@@](CO)(N=C(O)CN=C(O)SC1=C(O)NC(=N1)C(=O)OC(C)C)C(O)=N[C@@]1([H])CSSC[C@]([H])(N=C(O)[C@]([H])(CO)N=C(S)C2=C(O)NC(=N2)C2([H])CCCN2C(=O)[C@]([H])(CC2=CC=C(O)C=C2)N=C1O)C(O)=N[C@@]([H])(CCSC)C(O)=O","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=XOADWJQVJWCREC-DZHAIUNBSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000013","name":"Amino acids, peptides, and analogues","chemont_id":"CHEMONTID:0000013","description":"Organic compounds containing an amino acid or a peptide backbone, or derivatives thereof."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","2,4,5-trisubstituted imidazoles","Alcohols and polyols","Alkylthiols","Alpha amino acid amides","Alpha amino acids and derivatives","Amidines","Amino acids and derivatives","Amino acids, peptides, and analogues","Aryl thioethers","Azacyclic compounds","Azoles","Benzene and substituted derivatives","Benzenoids","Carboximidamides","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic carboximidic acids","Cyclic imidothioic acids","Cyclic peptides","Dialkyldisulfides","Dialkylthioethers","Dicarboxylic acids and derivatives","Fatty Acyls","Fatty acids and conjugates","Fatty amides","Heteroaromatic compounds","Hydrocarbon derivatives","Hydroxy fatty acids","Imidazoles","Imidothioic acids","Imidothioic acids and derivatives","Lactams","Lipids and lipid-like molecules","N-acyl amines","N-acylpyrrolidines","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic disulfides","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Peptides","Phenols","Polyols","Propargyl-type 1,3-dipolar organic compounds","Pyrrolidines","Substituted imidazoles","Sulfenyl compounds","Tertiary carboxylic acid amides","Thia fatty acids","Thioethers","Thiols","Trisubstituted imidazoles"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000264","name":"Organic acids and derivatives","chemont_id":"CHEMONTID:0000264","description":"Compounds an organic acid or a derivative thereof."},"description":"This compound belongs to the class of organic compounds known as cyclic peptides. These are compounds containing a cyclic moiety bearing a peptide backbone.","substituents":["Cyclic alpha peptide","N-acyl-alpha amino acid or derivatives","N-acyl-alpha-amino acid","Alpha-amino acid or derivatives","Aryl thioether","Trisubstituted imidazole","2,4,5-trisubstituted-imidazole","1-hydroxy-2-unsubstituted benzenoid","Thia fatty acid","Phenol","Hydroxy fatty acid","Fatty acyl","Benzenoid","Dicarboxylic acid or derivatives","Monocyclic benzene moiety","Heteroaromatic compound","Cyclic imidothioic acid","Cyclic carboximidic acid","Tertiary carboxylic acid amide","Pyrrolidine","Imidazole","Azole","Organic disulfide","Lactam","Carboxylic acid ester","Carboxamide group","Azacycle","Organoheterocyclic compound","Dialkylthioether","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Sulfenyl compound","Thioether","Polyol","Carboxylic acid","Carboximidic acid derivative","Carboximidic acid","Alkylthiol","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Primary alcohol","Organosulfur compound","Organooxygen compound","Organonitrogen compound","Carbonyl group","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001995","name":"Cyclic peptides","chemont_id":"CHEMONTID:0001995","description":"Compounds containing a cyclic moiety bearing a peptide backbone."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000348","name":"Peptides","chemont_id":"CHEMONTID:0000348","description":"Compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002402","name":"N-acyl-alpha amino acids","chemont_id":"CHEMONTID:0002402","description":"Compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004631","name":"Aryl thioethers","chemont_id":"CHEMONTID:0004631","description":"Organosulfur compounds containing a thioether group that is substituted by an aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002631","name":"2,4,5-trisubstituted imidazoles","chemont_id":"CHEMONTID:0002631","description":"Imidazoles in which the imidazole ring is substituted at positions 2, 4, and 5."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001423","name":"Thia fatty acids","chemont_id":"CHEMONTID:0001423","description":"Fatty acid derivatives obtained by insertion of a sulfur atom at specific positions in the chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000341","name":"Hydroxy fatty acids","chemont_id":"CHEMONTID:0000341","description":"Fatty acids in which the chain bears a hydroxyl 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/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001664","name":"Tertiary carboxylic acid amides","chemont_id":"CHEMONTID:0001664","description":"Compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H)."},{"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/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/C0003884","name":"Cyclic imidothioic acids","chemont_id":"CHEMONTID:0003884","description":"Organic compounds containing the imidothioic acid group as part of a cycle."},{"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/C0002800","name":"Organic disulfides","chemont_id":"CHEMONTID:0002800","description":"Organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003260","name":"Sulfenyl compounds","chemont_id":"CHEMONTID:0003260","description":"Organosulfur compounds a sulfenyl group with the general formula RS (R = organyl)."},{"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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003862","name":"Dialkylthioethers","chemont_id":"CHEMONTID:0003862","description":"Organosulfur compounds containing a thioether group that is substituted by two alkyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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/C0001212","name":"Alkylthiols","chemont_id":"CHEMONTID:0001212","description":"Organic compounds containing the thiol functional group linked to an alkyl chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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."},{"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":[],"classification_version":"2.1","predicted_lipidmaps_terms":[]}}