{"id":5566,"npaid":"NPA005566","original_name":"Hoiamide B","mol_formula":"C45H73N5O10S3","mol_weight":"940.3050","exact_mass":"939.4520","inchikey":"KNGPFNUOXXLKCN-KKCRFZLHSA-N","smiles":"CCC[C@@H](C)[C@@H]([C@H](C)[C@@H]1[C@H]([C@H](CC2=NC(=CS2)C3=N[C@](CS3)(C4=N[C@](CS4)(C(=O)N[C@H]([C@H]([C@H](C(=O)OC(C(=O)N[C@H](C(=O)O1)[C@@H](C)O)[C@@H](C)CC)C)O)[C@@H](C)CC)C)C)OC)C)O","cluster_id":2260,"node_id":1790,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C45H73N5O10S3/c1-14-17-24(6)34(52)26(8)37-25(7)30(58-13)18-31-46-29(19-61-31)39-49-45(12,21-62-39)43-50-44(11,20-63-43)42(57)48-32(22(4)15-2)35(53)27(9)40(55)59-36(23(5)16-3)38(54)47-33(28(10)51)41(56)60-37/h19,22-28,30,32-37,51-53H,14-18,20-21H2,1-13H3,(H,47,54)(H,48,57)/t22-,23-,24+,25-,26-,27+,28+,30-,32-,33-,34-,35-,36?,37-,44+,45+/m0/s1","m_plus_h":"940.4593","m_plus_na":"962.4412","origin_reference":{"doi":"10.1021/np100468n","pmid":20687534,"authors":"Choi, Hyukjae; Pereira, Alban R.; Cao, Zhengyu; Shuman, Cynthia F.; Engene, Niclas; Byrum, Tara; Matainaho, Teatulohi; Murray, Thomas F.; Mangoni, Alfonso; Gerwick, William H.","title":"The Hoiamides, Structurally Intriguing Neurotoxic Lipopeptides from Papua New Guinea Marine Cyanobacteria","journal":"Journal of Natural Products","year":2010,"volume":"73","issue":"8","pages":"1411-1421"},"origin_organism":{"id":1515,"type":"Bacterium","genus":"Symploca","species":"sp.","taxon":{"id":488,"name":"Symploca","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":105591,"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":486,"name":"Microcoleaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892252}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np100468n","structure_smiles":"CCC[C@@H](C)[C@@H]([C@H](C)[C@@H]1[C@H]([C@H](CC2=NC(=CS2)C3=N[C@](CS3)(C4=N[C@](CS4)(C(=O)N[C@H]([C@H]([C@H](C(=O)OC(C(=O)N[C@H](C(=O)O1)[C@@H](C)O)[C@@H](C)CC)C)O)[C@@H](C)CC)C)C)OC)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00000001548%1%Hoiamide&B"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000070258%Hoiamide B%2!CCMSLIB00000070259%Hoiamide B%2"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009949474%Suspect related to Hoiamide B (predicted molecular formula: C39H67N5O20) with delta m/z -14.029 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012109677%Suspect related to Hoiamide B (predicted molecular formula SIRIUS: C39H67N5O20 / BUDDY: C49H67NO16) with delta m/z -14.029 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+%4"},{"external_db_name":"npmrd","external_db_code":"NP0009392"}],"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](C)[C@H](O)[C@H](C)[C@H]1OC(=O)[C@@H](NC(=O)C(OC(=O)[C@H](C)[C@H](O)[C@@H](NC(=O)[C@@]2(C)CSC(=N2)[C@@]2(C)CSC(=N2)c2csc(C[C@H](OC)[C@@H]1C)n2)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)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=KNGPFNUOXXLKCN-KKCRFZLHSA-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":["Alcohols and polyols","Alpha amino acid esters","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Azoles","Azolines","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic depsipeptides","Depsipeptides","Dialkyl ethers","Dicarboxylic acids and derivatives","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Imidothioesters","Imidothiolactones","Lactams","Lactones","Macrolactams","Macrolide lactams","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Oxacyclic compounds","Peptidomimetics","Phenylpropanoids and polyketides","Propargyl-type 1,3-dipolar organic compounds","Secondary alcohols","Secondary carboxylic acid amides","Thiazoles","Thiazolines"],"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. 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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/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003885","name":"Imidothiolactones","chemont_id":"CHEMONTID:0003885","description":"Analogs of imidolactones where the oxygen atom is replaced by a sulfur atom. They have the general structure RC(=N)SR' where the central carbon atom is part of a ring. 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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":["lactam (CHEBI:24995)","macrolide (CHEBI:25106)","alpha-amino acid ester (CHEBI:46874)","azamacrocycle (CHEBI:52898)","dicarboxylic acid (CHEBI:35692)","heterocyclic compound (CHEBI:5686)","organonitrogen compound (CHEBI:35352)","organosulfur compound (CHEBI:33261)","thiazoles (CHEBI:48901)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","carboxylic ester (CHEBI:33308)","carboxamide (CHEBI:37622)","lactone (CHEBI:25000)","oxacycle (CHEBI:38104)","dipolar compound (CHEBI:51151)","ether (CHEBI:25698)","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)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","organic heterocyclic compound (CHEBI:24532)","azole (CHEBI:68452)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","peptidomimetic (CHEBI:63175)","depsipeptide (CHEBI:23643)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)"]},"npclassifier":{"isglycoside":false,"class_results":["Cyclic peptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}