{"id":5019,"npaid":"NPA005019","original_name":"Dictyonamide B","mol_formula":"C69H118N12O20","mol_weight":"1435.7670","exact_mass":"1434.8585","inchikey":"ZKRHKJXJSFWIBA-QKBVGYJDSA-N","smiles":"CCC(C)[C@@H](C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)CC(=O)NC1=CC=CC=C1C(=O)O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@H](C)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)N(C)C(=O)[C@H]([C@H](C)O)NC(=O)[C@H](C)N","cluster_id":2519,"node_id":96,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C69H118N12O20/c1-25-39(14)48(62(92)78(21)52(36(8)9)64(94)75(18)30-46(85)71-44-29-27-26-28-43(44)68(98)99)73-60(90)51(35(6)7)76(19)65(95)54(38(12)13)80(23)66(96)53(37(10)11)79(22)61(91)47(33(2)3)72-59(89)50(34(4)5)77(20)67(97)55(81(24)63(93)49(41(16)84)74-58(88)40(15)70)42(17)100-69(32-83)57(87)56(86)45(31-82)101-69/h26-29,33-42,45,47-57,82-84,86-87H,25,30-32,70H2,1-24H3,(H,71,85)(H,72,89)(H,73,90)(H,74,88)(H,98,99)/t39?,40-,41-,42-,45+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56+,57-,69+/m0/s1","m_plus_h":"1435.8658","m_plus_na":"1457.8477","origin_reference":{"doi":"10.1021/jo0156767","pmid":11529752,"authors":"Komatsu, Kazusei; Shigemori, Hideyuki; Kobayashi, Jun&#39;ichi","title":"Dictyonamides A and B, New Peptides from Marine-Derived Fungus","journal":"Journal of Organic Chemistry","year":2001,"volume":"66","issue":"18","pages":"6189-6192"},"origin_organism":{"id":2697,"type":"Fungus","genus":"Unknown-fungus","species":"sp. (K063)","taxon":{"id":1724,"name":"Unknown-fungus","rank":"genus","taxon_db":"mycobank","external_id":null,"ncbi_id":null,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/jo0156767","structure_smiles":"CCC(C)[C@@H](C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)CC(=O)NC1=CC=CC=C1C(=O)O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@H](C)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)N(C)C(=O)[C@H]([C@H](C)O)NC(=O)[C@H](C)N","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003830"}],"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":"CCC(C)[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@H](C)O[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)N)[C@H](C)O)C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)CC(=O)Nc1ccccc1C(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=ZKRHKJXJSFWIBA-QKBVGYJDSA-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":["Acetals","Acylaminobenzoic acid and derivatives","Alanine and derivatives","Alcohols and polyols","Alpha amino acid amides","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Anilides","Benzene and substituted derivatives","Benzenoids","Benzoic acids","Benzoic acids and derivatives","Benzoyl derivatives","C-glycosyl compounds","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Ethers","Fatty Acyls","Fatty amides","Glycosyl compounds","Hydrocarbon derivatives","Isoleucine and derivatives","Ketals","Lipids and lipid-like molecules","Monoalkylamines","Monocarboxylic acids and derivatives","Monosaccharides","N-acyl amines","N-acyl-alpha amino acids and derivatives","N-arylamides","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Pentoses","Peptides","Primary alcohols","Primary amines","Secondary alcohols","Secondary carboxylic acid amides","Tertiary carboxylic acid amides","Tetrahydrofurans","Valine and derivatives","Vinylogous amides"],"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 peptides. 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This term, once abandoned, has been reinstated as a subclass of acetals."},{"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/C0002648","name":"Tetrahydrofurans","chemont_id":"CHEMONTID:0002648","description":"Heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen."},{"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/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/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/C0004176","name":"Amino acids","chemont_id":"CHEMONTID:0004176","description":"Organic compounds that contain at least one carboxyl group and one amino group."},{"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/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/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/C0000469","name":"Monoalkylamines","chemont_id":"CHEMONTID:0000469","description":"Organic compounds containing an primary aliphatic amine group."},{"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/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. 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Pnictogens are p-block element atoms that are in the group 15 of the periodic table."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["isoleucine derivative (CHEBI:24899)","benzenes (CHEBI:22712)","organooxygen compound (CHEBI:36963)","valine derivative (CHEBI:27267)","N-acyl-amino acid (CHEBI:51569)","amino acid amide (CHEBI:22475)","alanine derivative (CHEBI:22278)","C-glycosyl compound (CHEBI:20857)","pentose (CHEBI:25901)","anilide (CHEBI:13248)","benzoic acids (CHEBI:22723)","carbonyl compound (CHEBI:36586)","aromatic amide (CHEBI:62733)","ketal (CHEBI:59777)","fatty amide (CHEBI:29348)","carboxamide (CHEBI:37622)","oxolanes (CHEBI:26912)","enone (CHEBI:51689)","enamine (CHEBI:47989)","secondary alcohol (CHEBI:35681)","amino acid (CHEBI:33709)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","oxacycle (CHEBI:38104)","alkylamine (CHEBI:13759)","primary alcohol (CHEBI:15734)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","peptide (CHEBI:16670)","chemical entity (CHEBI:24431)","organonitrogen compound (CHEBI:35352)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","glycoside (CHEBI:24400)","monosaccharide (CHEBI:35381)","nitrogen molecular entity (CHEBI:51143)","ether (CHEBI:25698)","acetal (CHEBI:59769)","lipid (CHEBI:18059)","amide (CHEBI:32988)","organic heterocyclic compound (CHEBI:24532)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","amine (CHEBI:32952)","primary amine (CHEBI:32877)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":true,"class_results":["Linear peptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}