{"id":28908,"npaid":"NPA028908","original_name":"[D-Asp3,Mdha-GSH7]MC-RR","mol_formula":"C58H90N16O18S","mol_weight":"1331.5190","exact_mass":"1330.6340","inchikey":"PXEOFGCLNPSOIR-AJXKSCHMSA-N","smiles":"CO[C@@H](CC1=CC=CC=C1)[C@@H](C)/C=C(C)/C=C/[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)C(CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)N(C)C(=O)CC[C@H](C(=O)O)NC(=O)[C@H]1C","cluster_id":50,"node_id":46,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C58H90N16O18S/c1-30(24-31(2)43(92-6)25-34-12-8-7-9-13-34)16-18-36-32(3)48(80)72-39(55(88)89)19-21-46(77)74(5)42(29-93-28-41(50(82)66-27-47(78)79)69-44(75)20-17-35(59)54(86)87)53(85)67-33(4)49(81)71-38(15-11-23-65-58(62)63)52(84)73-40(56(90)91)26-45(76)68-37(51(83)70-36)14-10-22-64-57(60)61/h7-9,12-13,16,18,24,31-33,35-43H,10-11,14-15,17,19-23,25-29,59H2,1-6H3,(H,66,82)(H,67,85)(H,68,76)(H,69,75)(H,70,83)(H,71,81)(H,72,80)(H,73,84)(H,78,79)(H,86,87)(H,88,89)(H,90,91)(H4,60,61,64)(H4,62,63,65)/b18-16+,30-24+/t31-,32-,33+,35-,36-,37-,38-,39+,40+,41-,42?,43-/m0/s1","m_plus_h":"1331.6413","m_plus_na":"1353.6232","origin_reference":{"doi":"10.3390/md17110643","pmid":31731697,"authors":"Mallia V; Uhlig S; Rafuse C; Meija J; Miles CO","title":"Novel Microcystins from Planktothrix prolifica NIVA-CYA 544 Identified by LC-MS/MS, Functional Group Derivatization and 15N-labeling.","journal":"Marine Drugs","year":2019,"volume":"17","issue":"11","pages":null},"origin_organism":{"id":9711,"type":"Bacterium","genus":"Planktothrix","species":"prolifica NIVA-CYA 544","taxon":{"id":482,"name":"Planktothrix","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":54304,"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":"10.3390/md17110643","structure_smiles":"CO[C@@H](CC1=CC=CC=C1)[C@@H](C)/C=C(C)/C=C/[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)C(CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)N(C)C(=O)CC[C@H](C(=O)O)NC(=O)[C@H]1C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0020833"}],"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":"[H]\\C(=C(\\[H])[C@]1([H])N=C(O)[C@]([H])(CCCNC(N)=N)N=C(O)C[C@@]([H])(N=C(O)[C@]([H])(CCCNC(N)=N)N=C(O)[C@@]([H])(C)N=C(O)C([H])(CSC[C@]([H])(N=C(O)CC[C@]([H])(N)C(O)=O)C(O)=NCC(O)=O)N(C)C(=O)CC[C@@]([H])(N=C(O)[C@@]1([H])C)C(O)=O)C(O)=O)\\C(\\C)=C(/[H])[C@]([H])(C)[C@]([H])(CC1=CC=CC=C1)OC","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=PXEOFGCLNPSOIR-AJXKSCHMSA-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","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboximidamides","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic carboximidic acids","Dialkyl ethers","Dialkylthioethers","Ethers","Guanidines","Hybrid peptides","Hydrocarbon derivatives","Imines","L-alpha-amino acids","Lactams","Macrolactams","Monoalkylamines","N-acyl-alpha amino acids","N-acyl-alpha amino 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","Organosulfur compounds","Peptidomimetics","Phenylpropanoids and polyketides","Polyols","Primary amines","Propargyl-type 1,3-dipolar organic compounds","Sulfenyl compounds","Tertiary carboxylic acid amides","Tetracarboxylic acids and derivatives","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 hybrid peptides. 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