{"id":14000,"npaid":"NPA014000","original_name":"Ulongamide A","mol_formula":"C32H45N5O6S","mol_weight":"627.8080","exact_mass":"627.3091","inchikey":"LKFYCKOJWDHZOF-XJRDRPONSA-N","smiles":"CCC[C@@H]1[C@H](C(=O)O[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N[C@H](C2=NC(=CS2)C(=O)N1)C)C(C)C)C)CC3=CC=CC=C3)C)C)C","cluster_id":152,"node_id":144,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C32H45N5O6S/c1-9-13-23-19(4)32(42)43-21(6)30(40)36(7)25(16-22-14-11-10-12-15-22)31(41)37(8)26(18(2)3)28(39)33-20(5)29-35-24(17-44-29)27(38)34-23/h10-12,14-15,17-21,23,25-26H,9,13,16H2,1-8H3,(H,33,39)(H,34,38)/t19-,20+,21+,23-,25+,26+/m1/s1","m_plus_h":"628.3164","m_plus_na":"650.2983","origin_reference":{"doi":"10.1021/np0200461","pmid":12141859,"authors":"Luesch, Hendrik; Williams, Philip G; Yoshida, Wesley Y; Moore, Richard E; Paul, Valerie J","title":"Ulongamides A-F, new β-amino acid-containing cyclodepsipeptides from Palauan collections of the marine cyanobacterium Lyngbya sp","journal":"Journal of Natural Products","year":2002,"volume":"65","issue":"7","pages":"996"},"origin_organism":{"id":887,"type":"Bacterium","genus":"Lyngbya","species":"sp.","taxon":{"id":477,"name":"Lyngbya","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":28073,"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":473,"name":"Oscillatoriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1150},{"id":474,"name":"Oscillatoriaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892254}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np0200461","structure_smiles":"CCC[C@@H]1[C@H](C(=O)O[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N[C@H](C2=NC(=CS2)C(=O)N1)C)C(C)C)C)CC3=CC=CC=C3)C)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004249"}],"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@H]1NC(=O)C2=CSC(=N2)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C)OC(=O)[C@@H]1C","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=LKFYCKOJWDHZOF-XJRDRPONSA-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":["2-heteroaryl carboxamides","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Azoles","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic depsipeptides","Depsipeptides","Dipeptides","Heteroaromatic compounds","Hydrocarbon derivatives","Lactams","Lactones","Macrolactams","Macrolide lactams","Macrolides and analogues","Monocarboxylic 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","Peptides","Peptidomimetics","Phenylpropanoids and polyketides","Secondary carboxylic acid amides","Tertiary carboxylic acid amides","Thiazolecarboxylic acids and derivatives","Thiazoles"],"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":["Alpha-dipeptide","Cyclic depsipeptide","Macrolide lactam","Macrolide","Macrolactam","Alpha-amino acid or derivatives","2-heteroaryl carboxamide","Thiazolecarboxylic acid or derivatives","Monocyclic benzene moiety","Benzenoid","Azole","Heteroaromatic compound","Tertiary carboxylic acid amide","Thiazole","Lactone","Secondary carboxylic acid amide","Lactam","Carboxylic acid ester","Carboxamide group","Carboxylic acid derivative","Oxacycle","Azacycle","Organoheterocyclic compound","Monocarboxylic acid or derivatives","Hydrocarbon derivative","Organic nitrogen compound","Organic oxide","Organic oxygen compound","Organopnictogen compound","Organooxygen compound","Organonitrogen compound","Carbonyl group","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/C0004830","name":"Dipeptides","chemont_id":"CHEMONTID:0004830","description":"Organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond."},{"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/C0000060","name":"Alpha amino acids and derivatives","chemont_id":"CHEMONTID:0000060","description":"Amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002007","name":"Thiazolecarboxylic acids and derivatives","chemont_id":"CHEMONTID:0002007","description":"Heterocyclic compounds containing a thiazole ring which bears a carboxylic acid group (or a derivative thereof)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004817","name":"2-heteroaryl carboxamides","chemont_id":"CHEMONTID:0004817","description":"Compounds containing a heteroaromatic ring that carries a carboxamide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},{"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/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"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/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/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/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/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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"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/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/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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["dipeptide (CHEBI:46761)","lactam (CHEBI:24995)","macrolide (CHEBI:25106)","azamacrocycle (CHEBI:52898)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","aromatic carboxylic acid (CHEBI:33859)","thiazoles (CHEBI:48901)","organic aromatic compound (CHEBI:33659)","carboxamide (CHEBI:37622)","benzenes (CHEBI:22712)","carboxylic ester (CHEBI:33308)","lactone (CHEBI:25000)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","cyclodepsipeptide (CHEBI:35213)","chemical entity (CHEBI:24431)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","organic heterocyclic compound (CHEBI:24532)","azole (CHEBI:68452)","amide (CHEBI:32988)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","nitrogen molecular entity (CHEBI:51143)","peptidomimetic (CHEBI:63175)","depsipeptide (CHEBI:23643)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Macrolides and lactone polyketides (PK04)"]},"npclassifier":{"isglycoside":false,"class_results":["Cyclamides","Cyclic peptides","Depsipeptides"],"pathway_results":["Amino acids and Peptides","Polyketides"],"superclass_results":["Oligopeptides"]}}