{"id":27295,"npaid":"NPA027295","original_name":"Aestuaramide A","mol_formula":"C40H51N7O6S3","mol_weight":"822.0920","exact_mass":"821.3063","inchikey":"YOYNSTWQXPGTNJ-SYUOHOBJSA-N","smiles":"C=CC(C)(C)OC1=CC=C(C[C@@H]2NC(=O)C3=CSC(=N3)[C@@H]3CCCN3C(=O)[C@H](CCSC)NC(=O)C3=CSC(=N3)[C@H](C(C)C)NC(=O)[C@@H]3CCCN3C2=O)C=C1","cluster_id":8247,"node_id":5602,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C40H51N7O6S3/c1-7-40(4,5)53-25-14-12-24(13-15-25)20-27-39(52)46-17-8-10-30(46)35(50)45-32(23(2)3)37-44-29(22-56-37)33(48)41-26(16-19-54-6)38(51)47-18-9-11-31(47)36-43-28(21-55-36)34(49)42-27/h7,12-15,21-23,26-27,30-32H,1,8-11,16-20H2,2-6H3,(H,41,48)(H,42,49)(H,45,50)/t26-,27-,30-,31-,32-/m0/s1","m_plus_h":"822.3136","m_plus_na":"844.2955","origin_reference":{"doi":"10.1021/cb300614c","pmid":23411099,"authors":"McIntosh JA; Lin Z; Tianero MD; Schmidt EW","title":"Aestuaramides, a natural library of cyanobactin cyclic peptides resulting from isoprene-derived Claisen rearrangements.","journal":"ACS Chemical Biology","year":2013,"volume":"8","issue":"5","pages":"877-883"},"origin_organism":{"id":4495,"type":"Bacterium","genus":"Lyngbya","species":"aestuarii","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/cb300614c","structure_smiles":"C=CC(C)(C)OC1=CC=C(C[C@@H]2NC(=O)C3=CSC(=N3)[C@@H]3CCCN3C(=O)[C@H](CCSC)NC(=O)C3=CSC(=N3)[C@H](C(C)C)NC(=O)[C@@H]3CCCN3C2=O)C=C1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0011502"}],"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":"[H][C@@]12CCCN1C(=O)[C@]([H])(CCSC)N=C(O)C1=CSC(=N1)[C@@]([H])(N=C(O)[C@]1([H])CCCN1C(=O)[C@]([H])(CC1=CC=C(OC(C)(C)C=C)C=C1)N=C(O)C1=CSC2=N1)C(C)C","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=YOYNSTWQXPGTNJ-SYUOHOBJSA-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":["Alcohols and polyols","Alkyl aryl ethers","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Azoles","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Cyclic carboximidic acids","Dialkylthioethers","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","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","Phenol ethers","Phenoxy compounds","Polyols","Propargyl-type 1,3-dipolar organic compounds","Pyrrolidines","Sulfenyl compounds","Tertiary carboxylic acid amides","Thiazoles","Thioethers"],"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 alpha amino acids and derivatives. 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