{"id":15814,"npaid":"NPA015814","original_name":"Mitsoamide","mol_formula":"C55H95N9O11","mol_weight":"1058.4170","exact_mass":"1057.7151","inchikey":"OCWCDHLQBIMUAZ-NRRJZDTMSA-N","smiles":"CC[C@H](C)[C@@H](C(=O)NC(C)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)OC)NC(=O)[C@H](C(C)C)NC(=O)CC(CC(C)CC(CC(=O)NCCCCCC(C(=O)NC2CCCCN2)N)OC)OC","cluster_id":5476,"node_id":3895,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C55H95N9O11/c1-13-36(6)48(53(70)59-38(8)50(67)60-43(31-39-23-17-15-18-24-39)54(71)64(9)49(37(7)14-2)55(72)75-12)63-52(69)47(34(3)4)62-46(66)33-41(74-11)30-35(5)29-40(73-10)32-45(65)58-28-21-16-19-25-42(56)51(68)61-44-26-20-22-27-57-44/h15,17-18,23-24,34-38,40-44,47-49,57H,13-14,16,19-22,25-33,56H2,1-12H3,(H,58,65)(H,59,70)(H,60,67)(H,61,68)(H,62,66)(H,63,69)/t35?,36-,37-,38?,40?,41?,42?,43+,44?,47-,48-,49-/m0/s1","m_plus_h":"1058.7224","m_plus_na":"1080.7043","origin_reference":{"doi":"10.1351/pac200779040593","pmid":null,"authors":"Andrianasolo, Eric H.; Goeger, Douglas; Gerwick, William H.","title":"Mitsoamide: A cytotoxic linear lipopeptide from the Madagascar marine cyanobacterium Geitlerinema sp","journal":"Pure and Applied Chemistry","year":2007,"volume":"79","issue":"4","pages":"593-602"},"origin_organism":{"id":360,"type":"Bacterium","genus":"Cyanobacterium","species":"sp.","taxon":{"id":470,"name":"Cyanobacterium","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":102234,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117},{"id":418,"name":"Cyanophyceae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":466,"name":"Chroococcales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1118},{"id":469,"name":"Cyanobacteriaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":null}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1351/pac200779040593","structure_smiles":"CC[C@H](C)[C@@H](C(=O)NC(C)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)OC)NC(=O)[C@H](C(C)C)NC(=O)CC(CC(C)CC(CC(=O)NCCCCCC(C(=O)NC2CCCCN2)N)OC)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"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":"CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CC(CC(C)CC(CC(=O)NCCCCCC(N)C(=O)NC1CCCCN1)OC)OC)C(C)C)C(=O)NC(C)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)OC","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=OCWCDHLQBIMUAZ-NRRJZDTMSA-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":["Alanine and derivatives","Alpha amino acid amides","Alpha amino acid esters","Alpha amino acids and derivatives","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Amphetamines and derivatives","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Dialkylamines","Ethers","Fatty Acyls","Fatty acid esters","Fatty amides","Hydrocarbon derivatives","Isoleucine and derivatives","Lipids and lipid-like molecules","Methyl esters","Monoalkylamines","Monocarboxylic acids and derivatives","N-acyl amines","N-acyl-alpha amino acids and derivatives","Oligopeptides","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptides","Phenethylamines","Phenylalanine and derivatives","Piperidines","Primary amines","Secondary amines","Secondary carboxylic acid amides","Tertiary carboxylic acid amides","Valine and derivatives"],"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. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.","substituents":["Alpha-oligopeptide","Phenylalanine or derivatives","Isoleucine or derivatives","Alpha-amino acid ester","N-acyl-alpha amino acid or derivatives","Valine or derivatives","Alpha-amino acid amide","Alanine or derivatives","N-substituted-alpha-amino acid","Amphetamine or derivatives","Alpha-amino acid or derivatives","Fatty acid ester","Fatty acyl","Benzenoid","Fatty amide","Monocyclic benzene moiety","Piperidine","N-acyl-amine","Methyl ester","Tertiary carboxylic acid amide","Amino acid or derivatives","Carboxamide group","Carboxylic acid ester","Secondary carboxylic acid amide","Monocarboxylic acid or derivatives","Secondary amine","Azacycle","Organoheterocyclic compound","Ether","Secondary aliphatic amine","Dialkyl ether","Organooxygen compound","Organopnictogen compound","Organic oxygen compound","Carbonyl group","Organic oxide","Hydrocarbon derivative","Organic nitrogen compound","Amine","Primary aliphatic amine","Primary amine","Organonitrogen compound","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004831","name":"Oligopeptides","chemont_id":"CHEMONTID:0004831","description":"Organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds."},"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/C0004321","name":"Phenylalanine and derivatives","chemont_id":"CHEMONTID:0004321","description":"Compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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/C0004330","name":"Isoleucine and derivatives","chemont_id":"CHEMONTID:0004330","description":"Compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine 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/C0004310","name":"Valine and derivatives","chemont_id":"CHEMONTID:0004310","description":"Compounds containing valine or a derivative thereof resulting from reaction of valine 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/C0000394","name":"Alpha amino acid esters","chemont_id":"CHEMONTID:0000394","description":"Ester derivatives of alpha amino acids."},{"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/C0002309","name":"Alpha amino acid amides","chemont_id":"CHEMONTID:0002309","description":"Amide derivatives of alpha amino acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004314","name":"Alanine and derivatives","chemont_id":"CHEMONTID:0004314","description":"Compounds containing alanine or a derivative thereof resulting from reaction of alanine 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/C0000188","name":"Amphetamines and derivatives","chemont_id":"CHEMONTID:0000188","description":"Organic compounds containing or derived from 1-phenylpropan-2-amine."},{"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/C0000195","name":"Piperidines","chemont_id":"CHEMONTID:0000195","description":"Compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003416","name":"Methyl esters","chemont_id":"CHEMONTID:0003416","description":"Organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group."},{"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/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/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/C0002228","name":"Dialkylamines","chemont_id":"CHEMONTID:0002228","description":"Organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen."},{"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/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/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/C0000469","name":"Monoalkylamines","chemont_id":"CHEMONTID:0000469","description":"Organic compounds containing an primary aliphatic amine 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."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["phenylalanine derivative (CHEBI:25985)","isoleucine derivative (CHEBI:24899)","valine derivative (CHEBI:27267)","alpha-amino acid ester (CHEBI:46874)","N-acyl-amino acid (CHEBI:51569)","amino acid amide (CHEBI:22475)","alanine derivative (CHEBI:22278)","amphetamines (CHEBI:35338)","fatty acid ester (CHEBI:35748)","fatty amide (CHEBI:29348)","piperidines (CHEBI:26151)","carboxylic ester (CHEBI:33308)","carboxamide (CHEBI:37622)","carbonyl compound (CHEBI:36586)","organonitrogen heterocyclic compound (CHEBI:38101)","secondary amino compound (CHEBI:50995)","ether (CHEBI:25698)","organic molecule (CHEBI:72695)","alkylamine (CHEBI:13759)","organic oxide (CHEBI:25701)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","oligopeptide (CHEBI:25676)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","organonitrogen compound (CHEBI:35352)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","primary amine (CHEBI:32877)","lipid (CHEBI:18059)","organic heterocyclic compound (CHEBI:24532)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","secondary amine (CHEBI:32863)","oxygen molecular entity (CHEBI:25806)"],"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":["Depsipeptides","Linear peptides","Lipopeptides"],"pathway_results":["Amino acids and Peptides","Polyketides"],"superclass_results":["Oligopeptides"]}}