{"id":25861,"npaid":"NPA025861","original_name":"Salinipeptin B","mol_formula":"C97H150N24O25S","mol_weight":"2084.4770","exact_mass":"2083.0925","inchikey":"FFDBCIHUUBZMLG-PQCLXWMJSA-N","smiles":"C/C=C(\\NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)/C(=C/C)NC(=O)[C@H]1CCCN1C(=O)/C(=C/C)NC(=O)[C@@H](C)NC(=O)[C@H]1CCCN1C(=O)/C(=C/C)NC(=O)[C@H](C)[N+](C)(C)[O-])C(C)C)[C@H](C)CC)C(=O)N[C@@H](C(=O)N[C@H]1CS/C=C\\NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O)[C@H](C)CC","cluster_id":4635,"node_id":141,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C97H150N24O25S/c1-21-52(13)76(95(143)114-68-48-147-43-40-100-92(140)74(50(9)10)115-86(134)65(44-49(7)8)112-89(68)137)117-84(132)60(24-4)106-88(136)67(47-122)105-73(125)46-101-82(130)63(36-38-71(98)123)111-94(142)77(53(14)22-2)118-93(141)75(51(11)12)116-87(135)66(45-58-32-28-27-29-33-58)113-85(133)64(37-39-72(99)124)110-80(128)55(16)102-78(126)54(15)103-83(131)59(23-3)107-91(139)70-35-31-42-120(70)96(144)61(25-5)108-79(127)56(17)104-90(138)69-34-30-41-119(69)97(145)62(26-6)109-81(129)57(18)121(19,20)146/h23-29,32-33,40,43,49-57,63-70,74-77,122H,21-22,30-31,34-39,41-42,44-48H2,1-20H3,(H2,98,123)(H2,99,124)(H,100,140)(H,101,130)(H,102,126)(H,103,131)(H,104,138)(H,105,125)(H,106,136)(H,107,139)(H,108,127)(H,109,129)(H,110,128)(H,111,142)(H,112,137)(H,113,133)(H,114,143)(H,115,134)(H,116,135)(H,117,132)(H,118,141)/b43-40-,59-23-,60-24-,61-25-,62-26-/t52-,53-,54-,55-,56-,57+,63-,64-,65+,66+,67+,68+,69-,70-,74+,75+,76-,77-/m1/s1","m_plus_h":"2084.0998","m_plus_na":"2106.0817","origin_reference":{"doi":"10.1021/acschembio.8b01058","pmid":30753052,"authors":"Shang, Zhuo; Winter, Jaclyn M.; Kauffman, Christopher A.; Yang, Inho; Fenical, William","title":"Salinipeptins: Integrated Genomic and Chemical Approaches Reveal Unusual d -Amino Acid-Containing Ribosomally Synthesized and Post-Translationally Modified Peptides (RiPPs) from a Great Salt Lake Streptomyces sp.","journal":"ACS Chemical Biology","year":2019,"volume":"14","issue":"3","pages":"415-425"},"origin_organism":{"id":9414,"type":"Bacterium","genus":"Streptomyces","species":"sp. GSL-6C","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acschembio.8b01058","structure_smiles":"C/C=C(\\NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)/C(=C/C)NC(=O)[C@H]1CCCN1C(=O)/C(=C/C)NC(=O)[C@@H](C)NC(=O)[C@H]1CCCN1C(=O)/C(=C/C)NC(=O)[C@H](C)[N+](C)(C)[O-])C(C)C)[C@H](C)CC)C(=O)N[C@@H](C(=O)N[C@H]1CS/C=C\\NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O)[C@H](C)CC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002319"},{"external_db_name":"npmrd","external_db_code":"NP0019224"}],"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":"CC[C@@H](C)[C@@H](N=C(O)[C@@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H](CCC(O)=N)N=C(O)[C@@H](C)N=C(O)[C@@H](C)N=C(O)C(=C\\C)\\N=C(O)[C@H]1CCCN1C(=O)C(=C\\C)\\N=C(O)[C@@H](C)N=C(O)[C@H]1CCCN1C(=O)C(=C\\C)\\N=C(O)[C@H](C)[N+](C)(C)[O-])C(C)C)C(O)=N[C@H](CCC(O)=N)C(O)=NCC(O)=N[C@@H](CO)C(O)=N\\C(=C/C)C(O)=N[C@H]([C@H](C)CC)C(O)=N[C@H]1CS\\C=C/N=C(O)[C@@H](N=C(O)[C@H](CC(C)C)N=C1O)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=FFDBCIHUUBZMLG-PQCLXWMJSA-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","Alpha amino acid amides","Alpha amino acids and derivatives","Amine oxides and derivatives","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Aminoxides","Amphetamines and derivatives","Azacyclic compounds","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","Cyclic peptides","Hydrocarbon derivatives","N-acyl-alpha amino acids and derivatives","N-acylpyrrolidines","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organic zwitterions","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Peptides","Phenethylamines","Polyols","Primary alcohols","Propargyl-type 1,3-dipolar organic compounds","Pyrrolidines","Tertiary carboxylic acid amides","Thioenol ethers","Thioethers","Trialkyl amine oxides","Trisubstituted amine oxides and derivatives"],"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 peptides. These are compounds containing a cyclic moiety bearing a peptide backbone.","substituents":["Cyclic alpha peptide","N-acyl-alpha amino acid or derivatives","Alpha-amino acid amide","Amphetamine or derivatives","Alpha-amino acid or derivatives","N-acylpyrrolidine","Benzenoid","Monocyclic benzene moiety","Trialkyl amine oxide","Cyclic carboximidic acid","Tertiary carboxylic acid amide","Pyrrolidine","Thioenolether","Carboxamide group","Azacycle","Organoheterocyclic compound","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Trisubstituted n-oxide","Polyol","Carboximidic acid derivative","Carboximidic acid","N-oxide","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organic zwitterion","Primary alcohol","Organooxygen compound","Organonitrogen compound","Carbonyl group","Alcohol","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001995","name":"Cyclic peptides","chemont_id":"CHEMONTID:0001995","description":"Compounds containing a cyclic moiety bearing a peptide backbone."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000348","name":"Peptides","chemont_id":"CHEMONTID:0000348","description":"Compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001189","name":"N-acyl-alpha amino acids and derivatives","chemont_id":"CHEMONTID:0001189","description":"Compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002309","name":"Alpha amino acid amides","chemont_id":"CHEMONTID:0002309","description":"Amide derivatives of alpha amino acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000188","name":"Amphetamines and derivatives","chemont_id":"CHEMONTID:0000188","description":"Organic compounds containing or derived from 1-phenylpropan-2-amine."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003023","name":"N-acylpyrrolidines","chemont_id":"CHEMONTID:0003023","description":"N-Acylated Pyrrolidine derivatives. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004184","name":"Trialkyl amine oxides","chemont_id":"CHEMONTID:0004184","description":"Hydrocarbyl derivatives of the aminoxide anion, with the general formula R3N+[O-] or R3N=O, where R is an alkyl group."},{"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/C0003881","name":"Cyclic carboximidic acids","chemont_id":"CHEMONTID:0003881","description":"Organic acids with the general formula RC(=N)-OH (R=H, organic group), where the carboximidic acid group is part of a cycle."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002352","name":"Thioenol ethers","chemont_id":"CHEMONTID:0002352","description":"Compounds containing the enol ether functional group, with the formula R3SCR2=CR1."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003070","name":"Trisubstituted amine oxides and derivatives","chemont_id":"CHEMONTID:0003070","description":"Amine oxides where the N atom is trisubstituted with three organic groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003633","name":"Propargyl-type 1,3-dipolar organic compounds","chemont_id":"CHEMONTID:0003633","description":"Organic 1,3-dipolar compounds with the general structure  X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003610","name":"Organic zwitterions","chemont_id":"CHEMONTID:0003610","description":"Organic neutral compounds having formal unit electrical charges of opposite sign."},{"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/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/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."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["N-acyl-amino acid (CHEBI:51569)","amino acid amide (CHEBI:22475)","amphetamines (CHEBI:35338)","N-acylpyrrolidine (CHEBI:46766)","organonitrogen compound (CHEBI:35352)","N-oxide (CHEBI:35580)","carboxamide (CHEBI:37622)","carboximidic acid (CHEBI:48378)","organic sulfide (CHEBI:16385)","dipolar compound (CHEBI:51151)","polyol (CHEBI:26191)","organonitrogen heterocyclic compound (CHEBI:38101)","primary alcohol (CHEBI:15734)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","zwitterion (CHEBI:27369)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","cyclic peptide (CHEBI:23449)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","primary amine (CHEBI:32877)","organic heterocyclic compound (CHEBI:24532)","pyrrolidines (CHEBI:38260)","nitrogen molecular entity (CHEBI:51143)","amide (CHEBI:32988)","organosulfur compound (CHEBI:33261)","amine (CHEBI:32952)","N-substituted amine (CHEBI:35323)","oxygen molecular entity (CHEBI:25806)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Depsipeptides","RiPPs"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}