{"id":9041,"npaid":"NPA009041","original_name":"TAN-1511 C","mol_formula":"C72H129N7O15S","mol_weight":"1364.9250","exact_mass":"1363.9267","inchikey":"RUVZSONMRXAXLJ-UHFFFAOYSA-N","smiles":"CCCCCCCCCCCCCCCC(=O)OCC(CSCC(C(=O)NCC(=O)NCC(=O)NCC(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)O)NC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC","cluster_id":3793,"node_id":2848,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C72H129N7O15S/c1-6-9-12-15-18-21-24-26-28-31-34-37-40-45-67(86)93-53-57(94-68(87)46-41-38-35-32-29-27-25-22-19-16-13-10-7-2)54-95-55-60(77-62(80)44-39-36-33-30-23-20-17-14-11-8-3)69(88)75-51-64(82)73-50-63(81)74-52-65(83)76-58(49-66(84)85)71(90)79-47-42-43-61(79)70(89)78-59(72(91)92)48-56(4)5/h56-61H,6-55H2,1-5H3,(H,73,82)(H,74,81)(H,75,88)(H,76,83)(H,77,80)(H,78,89)(H,84,85)(H,91,92)","m_plus_h":"1364.9340","m_plus_na":"1386.9159","origin_reference":{"doi":"10.7164/antibiotics.48.579","pmid":7544336,"authors":"TAKIZAWA, MASAYUKI; HIDA, TSUNEAKI; HORIGUCHI, TAKASHI; HIRAMOTO, AKIKO; HARADA, SETSUO; TANIDA, SEIICHI","title":"TAN-1511 A, B and C, Microbial Lipopeptides with G-CSF and GM-CSF Inducing Activity","journal":"Journal of Antibiotics","year":1995,"volume":"48","issue":"7","pages":"579-588"},"origin_organism":{"id":3776,"type":"Bacterium","genus":"Streptosporangium","species":"amethystogenes subsp. fukuiense AL-23456","taxon":{"id":214,"name":"Streptosporangium","rank":"genus","taxon_db":"lpsn","external_id":"516692","ncbi_id":2000,"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":205,"name":"Streptosporangiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85012},{"id":206,"name":"Streptosporangiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2004}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.48.579","structure_smiles":"CCCCCCCCCCCCCCCC(=O)OCC(CSCC(C(=O)NCC(=O)NCC(=O)NCC(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)O)NC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0022254"}],"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":"CCCCCCCCCCCCCCCC(=O)OCC(CSCC(NC(=O)CCCCCCCCCCCC)C(=O)NCC(=O)NCC(=O)NCC(=O)NC(CC(O)=O)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(O)=O)OC(=O)CCCCCCCCCCCCCCC","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=RUVZSONMRXAXLJ-UHFFFAOYSA-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":["Alpha amino acid amides","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cysteine and derivatives","Dialkylthioethers","Fatty Acyls","Fatty acid esters","Fatty amides","Hydrocarbon derivatives","Leucine and derivatives","Lipids and lipid-like molecules","N-acyl amines","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","N-acylpyrrolidines","Oligopeptides","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Peptides","Proline and derivatives","Pyrrolidine carboxylic acids and derivatives","Pyrrolidinecarboxamides","Pyrrolidines","Secondary carboxylic acid amides","Sulfenyl compounds","Tertiary carboxylic acid amides","Tetracarboxylic acids and derivatives","Thioethers"],"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 oligopeptides. 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Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},{"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/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/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"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/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/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/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/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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"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/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":["leucine derivative (CHEBI:47003)","organooxygen compound (CHEBI:36963)","N-acyl-amino acid (CHEBI:51569)","proline derivative (CHEBI:26273)","cysteine derivative (CHEBI:23509)","amino acid amide (CHEBI:22475)","pyrrolidinecarboxamide (CHEBI:46770)","N-acylpyrrolidine (CHEBI:46766)","fatty acid ester (CHEBI:35748)","fatty amide (CHEBI:29348)","carboxamide (CHEBI:37622)","carboxylic ester (CHEBI:33308)","organosulfur compound (CHEBI:33261)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","aliphatic sulfide (CHEBI:22327)","organonitrogen heterocyclic compound (CHEBI:38101)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic molecule (CHEBI:72695)","oligopeptide (CHEBI:25676)","chemical entity (CHEBI:24431)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","organic heterocyclic compound (CHEBI:24532)","pyrrolidines (CHEBI:38260)","lipid (CHEBI:18059)","amide (CHEBI:32988)","organic sulfide (CHEBI:16385)","oxygen molecular entity (CHEBI:25806)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty esters (FA07)","N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["N-acyl amines"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty amides"]}}