{"id":662,"npaid":"NPA000662","original_name":"21978C1(D-Asn11)","mol_formula":"C74H104N18O26","mol_weight":"1661.7460","exact_mass":"1660.7369","inchikey":"YWQYYJJPLVGCSY-WPOLFSPWSA-N","smiles":"CCC(C)CCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]3[C@@H](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CC(=O)N)C(C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C","cluster_id":225,"node_id":141,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C74H104N18O26/c1-6-35(2)16-9-7-8-10-22-55(96)84-45(25-39-32-79-43-20-14-12-17-40(39)43)68(111)87-47(28-54(78)95)69(112)89-50(31-61(105)106)71(114)92-63-38(5)118-74(117)51(26-52(93)41-18-11-13-19-42(41)76)90-73(116)62(36(3)24-58(99)100)91-70(113)46(27-53(77)94)85-57(98)33-80-65(108)48(29-59(101)102)86-64(107)37(4)82-67(110)49(30-60(103)104)88-66(109)44(21-15-23-75)83-56(97)34-81-72(63)115/h11-14,17-20,32,35-38,44-51,62-63,79H,6-10,15-16,21-31,33-34,75-76H2,1-5H3,(H2,77,94)(H2,78,95)(H,80,108)(H,81,115)(H,82,110)(H,83,97)(H,84,96)(H,85,98)(H,86,107)(H,87,111)(H,88,109)(H,89,112)(H,90,116)(H,91,113)(H,92,114)(H,99,100)(H,101,102)(H,103,104)(H,105,106)/t35?,36?,37-,38+,44+,45+,46-,47-,48+,49+,50+,51+,62+,63+/m1/s1","m_plus_h":"1661.7442","m_plus_na":"1683.7261","origin_reference":{"doi":"10.1021/np0605135","pmid":17284073,"authors":"Gu, Jian-Qiao; Nguyen, Kien T.; Gandhi, Chhayal; Rajgarhia, Vineet; Baltz, Richard H.; Brian, Paul; Chu, Min","title":"Structural Characterization of Daptomycin Analogues A21978C1-3(d-Asn11) Produced by a Recombinant Streptomyces roseosporus Strain","journal":"Journal of Natural Products","year":2007,"volume":"70","issue":"2","pages":"233-240"},"origin_organism":{"id":235,"type":"Bacterium","genus":"Streptomyces","species":"roseosporus","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"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":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np0605135","structure_smiles":"CCC(C)CCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]3[C@@H](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CC(=O)N)C(C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0006881"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001813","name":"Peptidomimetics","chemont_id":"CHEMONTID:0001813","description":"Compounds containing non-peptidic structural elements that is capable of mimicking or antagonizing the biological action(s) of a natural parent peptide."},"smiles":"CCC(C)CCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1[C@H](C)OC(=O)[C@H](CC(=O)c2ccccc2N)NC(=O)[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O)C(C)CC(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=YWQYYJJPLVGCSY-WPOLFSPWSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001961","name":"Depsipeptides","chemont_id":"CHEMONTID:0001961","description":"Natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating."},"ancestors":["3-alkylindoles","Alkyl-phenylketones","Alpha amino acid amides","Alpha amino acid esters","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Aniline and substituted anilines","Aryl alkyl ketones","Aryl ketones","Asparagine and derivatives","Aspartic acid and derivatives","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Benzoyl derivatives","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic depsipeptides","Depsipeptides","Fatty Acyls","Fatty amides","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Ketones","Lactams","Lactones","Lipids and lipid-like molecules","Macrolactams","Macrolide lactams","Macrolides and analogues","Monoalkylamines","N-acyl amines","N-acyl-alpha amino acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Pentacarboxylic acids and derivatives","Peptidomimetics","Phenylketones","Phenylpropanoids and polyketides","Primary amines","Primary carboxylic acid amides","Pyrroles","Secondary carboxylic acid amides","Substituted pyrroles","Tryptamines 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 cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.","substituents":["Cyclic depsipeptide","Pentacarboxylic acid or derivatives","Macrolide lactam","Asparagine or derivatives","Aspartic acid or derivatives","N-acyl-alpha amino acid or derivatives","Macrolide","Alpha-amino acid ester","Macrolactam","Alkyl-phenylketone","Alpha-amino acid amide","Triptan","3-alkylindole","N-substituted-alpha-amino acid","Alpha-amino acid or derivatives","Indole","Indole or derivatives","Phenylketone","Aryl ketone","Aniline or substituted anilines","Benzoyl","Aryl alkyl ketone","Monocyclic benzene moiety","Fatty amide","Fatty acyl","N-acyl-amine","Benzenoid","Substituted pyrrole","Heteroaromatic compound","Pyrrole","Vinylogous amide","Carboxylic acid ester","Carboxamide group","Amino acid or derivatives","Ketone","Lactam","Secondary carboxylic acid amide","Primary carboxylic acid amide","Amino acid","Lactone","Azacycle","Carboxylic acid","Organoheterocyclic compound","Carboxylic acid derivative","Oxacycle","Organooxygen compound","Hydrocarbon derivative","Organic oxygen compound","Carbonyl group","Organopnictogen compound","Organic nitrogen compound","Amine","Primary amine","Primary aliphatic amine","Organic oxide","Organonitrogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001994","name":"Cyclic depsipeptides","chemont_id":"CHEMONTID:0001994","description":"Natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002995","name":"Pentacarboxylic acids and derivatives","chemont_id":"CHEMONTID:0002995","description":"Carboxylic acids containing exactly five carboxyl groups."},{"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/C0004312","name":"Asparagine and derivatives","chemont_id":"CHEMONTID:0004312","description":"Compounds containing asparagine or a derivative thereof resulting from reaction of asparagine 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/C0001900","name":"Macrolide lactams","chemont_id":"CHEMONTID:0001900","description":"Cyclic polyketides containing  both a cyclic amide and a cyclic ester group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000064","name":"Macrolactams","chemont_id":"CHEMONTID:0000064","description":"Cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.  They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000147","name":"Macrolides and analogues","chemont_id":"CHEMONTID:0000147","description":"Organic compounds containing a lactone ring of at least twelve members."},{"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/C0000394","name":"Alpha amino acid esters","chemont_id":"CHEMONTID:0000394","description":"Ester derivatives of alpha amino acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004298","name":"Alkyl-phenylketones","chemont_id":"CHEMONTID:0004298","description":"Aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000183","name":"Tryptamines and derivatives","chemont_id":"CHEMONTID:0000183","description":"Compounds containing the tryptamine backbone, which is structurally characterized by an indole ring subsituted at the 3-position by an ethanamine."},{"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/C0004196","name":"3-alkylindoles","chemont_id":"CHEMONTID:0004196","description":"Compounds containing an indole moiety that carries an alkyl chain at the 3-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003671","name":"Aryl alkyl ketones","chemont_id":"CHEMONTID:0003671","description":"Ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000284","name":"Aniline and substituted anilines","chemont_id":"CHEMONTID:0000284","description":"Organic compounds containing an aminobenzene 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/C0002257","name":"Substituted pyrroles","chemont_id":"CHEMONTID:0002257","description":"Heterocyclic compounds containing a pyrrole ring substituted at one or more positions."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003890","name":"Vinylogous 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RC(=O)NH2."},{"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/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"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/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/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/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/C0000469","name":"Monoalkylamines","chemont_id":"CHEMONTID:0000469","description":"Organic compounds containing an primary aliphatic amine 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/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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organooxygen compound (CHEBI:36963)","aspartic acid derivative (CHEBI:22661)","asparagine derivative (CHEBI:22654)","lactam (CHEBI:24995)","macrolide (CHEBI:25106)","azamacrocycle (CHEBI:52898)","N-acyl-amino acid (CHEBI:51569)","alpha-amino acid ester (CHEBI:46874)","aromatic ketone (CHEBI:76224)","acetophenones (CHEBI:22187)","tryptamines (CHEBI:27162)","amino acid amide (CHEBI:22475)","indoles (CHEBI:24828)","carbonyl compound (CHEBI:36586)","anilines (CHEBI:22562)","fatty amide (CHEBI:29348)","pyrroles (CHEBI:26455)","enone (CHEBI:51689)","enamine (CHEBI:47989)","organic aromatic compound (CHEBI:33659)","carboxamide (CHEBI:37622)","amino acid (CHEBI:33709)","lactone (CHEBI:25000)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","alkylamine (CHEBI:13759)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","cyclodepsipeptide (CHEBI:35213)","chemical entity (CHEBI:24431)","peptide (CHEBI:16670)","organonitrogen compound (CHEBI:35352)","oxygen molecular entity (CHEBI:25806)","ketone (CHEBI:17087)","organic heterocyclic compound (CHEBI:24532)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","lipid (CHEBI:18059)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","primary amine (CHEBI:32877)","peptidomimetic (CHEBI:63175)","depsipeptide (CHEBI:23643)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Macrolides and lactone polyketides (PK04)","N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["Cyclic peptides","Depsipeptides","Lipopeptides"],"pathway_results":["Amino acids and Peptides","Polyketides"],"superclass_results":["Oligopeptides"]}}