{"id":18518,"npaid":"NPA018518","original_name":"Streptocidin B","mol_formula":"C67H91N15O12","mol_weight":"1298.5580","exact_mass":"1297.6972","inchikey":"AQJHOZTVIQPXMD-VUJDHBQASA-N","smiles":"CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N1)CC3=CC=CC=C3)CC(C)C)CCCN)C(C)C)CC4=CNC5=CC=CC=C54)CCC(=O)N)CC(=O)N)CC6=CNC7=CC=CC=C76","cluster_id":26,"node_id":25,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C67H91N15O12/c1-36(2)28-48-61(88)80-53(30-39-16-8-7-9-17-39)67(94)82-27-15-23-54(82)65(92)79-49(29-37(3)4)60(87)77-50(31-40-34-71-44-20-12-10-18-42(40)44)62(89)78-52(33-56(70)84)63(90)73-47(24-25-55(69)83)59(86)76-51(32-41-35-72-45-21-13-11-19-43(41)45)64(91)81-57(38(5)6)66(93)74-46(22-14-26-68)58(85)75-48/h7-13,16-21,34-38,46-54,57,71-72H,14-15,22-33,68H2,1-6H3,(H2,69,83)(H2,70,84)(H,73,90)(H,74,93)(H,75,85)(H,76,86)(H,77,87)(H,78,89)(H,79,92)(H,80,88)(H,81,91)/t46-,47-,48-,49-,50+,51-,52-,53+,54-,57-/m0/s1","m_plus_h":"1298.7045","m_plus_na":"1320.6864","origin_reference":{"doi":"10.7164/antibiotics.54.434","pmid":11480887,"authors":"Höltzel, A; Jack, R W; Nicholson, G J; Jung, G; Gebhardt, K; Fiedler, H P; Süssmuth, R D","title":"Streptocidins A-D, novel cyclic decapeptide antibiotics produced by Streptomyces sp. Tü 6071. II. Structure elucidation","journal":"Journal of Antibiotics","year":2001,"volume":"54","issue":"5","pages":"434-440"},"origin_organism":{"id":3175,"type":"Bacterium","genus":"Streptomyces","species":"sp. T√º 6071","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":"10.7164/antibiotics.54.434","structure_smiles":"CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N1)CC3=CC=CC=C3)CC(C)C)CCCN)C(C)C)CC4=CNC5=CC=CC=C54)CCC(=O)N)CC(=O)N)CC6=CNC7=CC=CC=C76","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003780"}],"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)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC2=CNC3=CC=CC=C23)NC1=O)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=AQJHOZTVIQPXMD-VUJDHBQASA-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":["3-alkylindoles","Alpha amino acids and derivatives","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Cyclic peptides","Fatty Acyls","Fatty amides","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Lactams","Lipids and lipid-like molecules","Macrolactams","Monoalkylamines","Oligopeptides","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptides","Phenylpropanoids and polyketides","Primary amines","Primary carboxylic acid amides","Pyrroles","Pyrrolidines","Secondary carboxylic acid amides","Substituted pyrroles","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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.","substituents":["Alpha-oligopeptide","Cyclic alpha peptide","Macrolactam","Alpha-amino acid or derivatives","3-alkylindole","Indole","Indole or derivatives","Monocyclic benzene moiety","Fatty amide","Fatty acyl","Benzenoid","Substituted pyrrole","Heteroaromatic compound","Tertiary carboxylic acid amide","Pyrrolidine","Pyrrole","Amino acid or derivatives","Carboxamide group","Lactam","Secondary carboxylic acid amide","Primary carboxylic acid amide","Organoheterocyclic compound","Azacycle","Organic nitrogen compound","Hydrocarbon derivative","Organic oxide","Amine","Carbonyl group","Primary aliphatic amine","Organonitrogen compound","Organooxygen compound","Primary amine","Organic oxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004831","name":"Oligopeptides","chemont_id":"CHEMONTID:0004831","description":"Organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds."},"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/C0001995","name":"Cyclic peptides","chemont_id":"CHEMONTID:0001995","description":"Compounds containing a cyclic moiety bearing a peptide backbone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000064","name":"Macrolactams","chemont_id":"CHEMONTID:0000064","description":"Cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.  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/C0004196","name":"3-alkylindoles","chemont_id":"CHEMONTID:0004196","description":"Compounds containing an indole moiety that carries an alkyl chain at the 3-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000060","name":"Alpha amino acids and derivatives","chemont_id":"CHEMONTID:0000060","description":"Amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002257","name":"Substituted pyrroles","chemont_id":"CHEMONTID:0002257","description":"Heterocyclic compounds containing a pyrrole ring substituted at one or more positions."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000331","name":"Fatty amides","chemont_id":"CHEMONTID:0000331","description":"Carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine."},{"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/C0000218","name":"Pyrrolidines","chemont_id":"CHEMONTID:0000218","description":"Compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001662","name":"Primary carboxylic acid amides","chemont_id":"CHEMONTID:0001662","description":"Compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"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/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."},{"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/C0000469","name":"Monoalkylamines","chemont_id":"CHEMONTID:0000469","description":"Organic compounds containing an primary aliphatic amine 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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["cyclic peptide (CHEBI:23449)","azamacrocycle (CHEBI:52898)","indoles (CHEBI:24828)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","pyrroles (CHEBI:26455)","benzenes (CHEBI:22712)","fatty amide (CHEBI:29348)","carboxamide (CHEBI:37622)","pyrrolidines (CHEBI:38260)","organic aromatic compound (CHEBI:33659)","lactam (CHEBI:24995)","organonitrogen heterocyclic compound (CHEBI:38101)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","alkylamine (CHEBI:13759)","organic molecule (CHEBI:72695)","oligopeptide (CHEBI:25676)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","peptide (CHEBI:16670)","organic heterocyclic compound (CHEBI:24532)","benzenoid aromatic compound (CHEBI:33836)","lipid (CHEBI:18059)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","primary amine (CHEBI:32877)","amino acid (CHEBI:33709)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty amides (FA08)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Cyclic peptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}