{"id":28666,"npaid":"NPA028666","original_name":"Dolastatin 12","mol_formula":"C50H80N8O11","mol_weight":"969.2350","exact_mass":"968.5947","inchikey":"MLDFWFKDAWCBSV-GWOAOZMJSA-N","smiles":"CC[C@H](C)C1OC(=O)[C@@H](C)[C@@H](CC)NC(=O)[C@@H](C)N(C)C(=O)C(C)(C)C(=O)C(C)NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@@H](CC(C)C)N(C)C(=O)CNC1=O","cluster_id":905,"node_id":784,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C50H80N8O11/c1-17-30(7)41-46(65)52-26-38(59)56(14)36(24-28(3)4)44(63)51-27-39(60)58(16)40(29(5)6)47(66)57(15)37(25-34-22-20-19-21-23-34)45(64)53-32(9)42(61)50(11,12)49(68)55(13)33(10)43(62)54-35(18-2)31(8)48(67)69-41/h19-23,28-33,35-37,40-41H,17-18,24-27H2,1-16H3,(H,51,63)(H,52,65)(H,53,64)(H,54,62)/t30-,31-,32?,33+,35+,36+,37-,40-,41?/m0/s1","m_plus_h":"969.6020","m_plus_na":"991.5839","origin_reference":{"doi":"10.1021/np9801211","pmid":9784156,"authors":"Harrigan GG; Yoshida WY; Moore RE; Nagle DG; Park PU; Biggs J; Paul VJ; Mooberry SL; Corbett TH; Valeriote FA","title":"Isolation, structure determination, and biological activity of dolastatin 12 and lyngbyastatin 1 from Lyngbya majuscula/Schizothrix calcicola cyanobacterial assemblages.","journal":"Journal of Natural Products","year":1998,"volume":"61","issue":"10","pages":"1221-1225"},"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/np9801211","structure_smiles":"CC[C@H](C)C1OC(=O)[C@@H](C)[C@@H](CC)NC(=O)[C@@H](C)N(C)C(=O)C(C)(C)C(=O)C(C)NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@@H](CC(C)C)N(C)C(=O)CNC1=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00000001646%Dolastatin_12%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005885164%Dolastatin_12%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005885165%Dolastatin_12%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000577492%dolastatin_12_08860_dereplictor_pv_4.79376e-55%3"},{"external_db_name":"npmrd","external_db_code":"NP0023842"}],"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":"CC[C@H](C)C1OC(=O)[C@@H](C)[C@@H](CC)N=C(O)[C@@H](C)N(C)C(=O)C(C)(C)C(=O)C(C)N=C(O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CN=C(O)[C@@H](CC(C)C)N(C)C(=O)CN=C1O","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=MLDFWFKDAWCBSV-GWOAOZMJSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002010","name":"Hybrid peptides","chemont_id":"CHEMONTID:0002010","description":"Compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond."},"ancestors":["Alcohols and polyols","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic carboximidic acids","Cyclic ketones","Hybrid peptides","Hydrocarbon derivatives","Ketones","Lactams","Lactones","Macrolactams","Macrolides and analogues","Monocarboxylic acids and derivatives","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","Oxacyclic compounds","Peptidomimetics","Phenylpropanoids and polyketides","Polyols","Propargyl-type 1,3-dipolar organic compounds","Tertiary carboxylic acid 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 hybrid peptides. 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