{"id":33137,"npaid":"NPA033137","original_name":"Potashchelin B","mol_formula":"C43H70N10O22","mol_weight":"1079.0810","exact_mass":"1078.4666","inchikey":"CPRFHUFTLRUMNV-HPBFKGMYSA-N","smiles":"CCCCCC/C=C\\CCCC(=O)N[C@H](C(=O)N[C@H](CO)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1CCCN(O)C1=O)[C@@H](C)O)[C@@H](O)C(=O)O)[C@H](O)C(=O)O","cluster_id":248,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C43H70N10O22/c1-3-4-5-6-7-8-9-10-11-14-27(59)50-30(32(61)42(71)72)39(68)48-23(17-54)34(63)44-16-28(60)45-24(18-55)35(64)47-26(20-57)37(66)52-31(33(62)43(73)74)40(69)51-29(21(2)58)38(67)49-25(19-56)36(65)46-22-13-12-15-53(75)41(22)70/h8-9,21-26,29-33,54-58,61-62,75H,3-7,10-20H2,1-2H3,(H,44,63)(H,45,60)(H,46,65)(H,47,64)(H,48,68)(H,49,67)(H,50,59)(H,51,69)(H,52,66)(H,71,72)(H,73,74)/b9-8-/t21-,22+,23-,24-,25+,26+,29-,30+,31+,32+,33-/m1/s1","m_plus_h":"1079.4739","m_plus_na":"1101.4558","origin_reference":{"doi":"10.3389/fchem.2020.00197","pmid":32266214,"authors":"Li, Yihong; Liu, Li; Zhang, Gengxin; He, Ning; Guo, Wenqiang; Hong, Bin; Xie, Yunying","title":"Potashchelins, a Suite of Lipid Siderophores Bearing Both L-threo and L-erythro Beta-Hydroxyaspartic Acids, Acquired From the Potash-Salt-Ore-Derived Extremophile Halomonas sp. MG34","journal":"Frontiers in Chemistry","year":2020,"volume":"8","issue":"None","pages":"None"},"origin_organism":{"id":10719,"type":"Bacterium","genus":"Halomonas","species":"sp. MG34","taxon":{"id":120,"name":"Halomonas","rank":"genus","taxon_db":"lpsn","external_id":"517051","ncbi_id":2745,"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":79,"name":"Gammaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":1236},{"id":112,"name":"Oceanospirillales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":135619},{"id":119,"name":"Halomonadaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":28256}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.3389/fchem.2020.00197","structure_smiles":"CCCCCC/C=C\\CCCC(=O)N[C@H](C(=O)N[C@H](CO)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1CCCN(O)C1=O)[C@@H](C)O)[C@@H](O)C(=O)O)[C@H](O)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002117"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003298","name":"Polypeptides","chemont_id":"CHEMONTID:0003298","description":"Peptides containing ten or more amino acid residues."},"smiles":"CCCCCC\\C=C/CCCC(=O)N[C@@H]([C@H](O)C(O)=O)C(=O)N[C@H](CO)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](O)C(O)=O)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H]1CCCN(O)C1=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=CPRFHUFTLRUMNV-HPBFKGMYSA-N","subclass":null,"ancestors":["Alcohols and polyols","Alpha amino acid amides","Alpha amino acids and derivatives","Alpha hydroxy acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Aspartic acid and derivatives","Azacyclic compounds","Carbohydrates and carbohydrate conjugates","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Delta lactams","Dicarboxylic acids and derivatives","Fatty Acyls","Fatty acids and conjugates","Fatty amides","Heterocyclic fatty acids","Hydrocarbon derivatives","Hydroxy acids and derivatives","Hydroxy fatty acids","Lactams","Lipids and lipid-like molecules","Monosaccharides","N-acyl amines","N-acyl-alpha amino acids and derivatives","Organic Polymers","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptides","Piperidines","Piperidinones","Polypeptides","Secondary alcohols","Serine and derivatives"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003297","name":"Organic Polymers","chemont_id":"CHEMONTID:0003297","description":"Organic compounds, generally large molecules or macromolecules, which are composed of many repeating units."},"description":"This compound belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.","substituents":["Polypeptide","Alpha peptide","Aspartic acid or derivatives","N-acyl-alpha amino acid or derivatives","Serine or derivatives","Alpha-amino acid amide","Alpha-amino acid or derivatives","N-substituted-alpha-amino acid","Piperidinone","Hydroxy fatty acid","Heterocyclic fatty acid","Delta-lactam","Fatty acyl","Piperidine","N-acyl-amine","Monosaccharide","Hydroxy acid","Fatty amide","Dicarboxylic acid or derivatives","Alpha-hydroxy acid","Secondary alcohol","Carboxamide group","Azacycle","Organoheterocyclic compound","Carboxylic acid","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Alcohol","Aliphatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003298","name":"Polypeptides","chemont_id":"CHEMONTID:0003298","description":"Peptides containing ten or more amino acid residues."},"intermediate_nodes":[],"alternative_parents":[{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004317","name":"Aspartic acid and derivatives","chemont_id":"CHEMONTID:0004317","description":"Compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001189","name":"N-acyl-alpha amino acids and derivatives","chemont_id":"CHEMONTID:0001189","description":"Compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004316","name":"Serine and derivatives","chemont_id":"CHEMONTID:0004316","description":"Compounds containing serine or a derivative thereof resulting from reaction of serine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002309","name":"Alpha amino acid amides","chemont_id":"CHEMONTID:0002309","description":"Amide derivatives of alpha amino acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001581","name":"Piperidinones","chemont_id":"CHEMONTID:0001581","description":"Compounds containing a piperidine ring which bears a ketone."},{"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/C0001989","name":"Heterocyclic fatty acids","chemont_id":"CHEMONTID:0001989","description":"Fatty acids containing a heterocyclic attached to the acyl chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000164","name":"Delta lactams","chemont_id":"CHEMONTID:0000164","description":"Cyclic organic compounds containing a piperidin-2-one moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001096","name":"N-acyl amines","chemont_id":"CHEMONTID:0001096","description":"Compounds containing a fatty acid moiety linked to an amine group through an ester linkage."},{"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/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/C0001359","name":"Alpha hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001359","description":"Organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon."},{"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/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/C0000475","name":"Carboxylic acid amides","chemont_id":"CHEMONTID:0000475","description":"Carboxylic acid derivatives containing a carbonyl group in which the carbon atom is linked to a nitrogen atom (substituted or not). The general formula of the carboxylic acid amide is R1C(=O)N(R2)R3 (R1,R2,R3=H, alkyl, aryl)."},{"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":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":[],"classification_version":"2.1","predicted_lipidmaps_terms":[]}}