{"id":28495,"npaid":"NPA028495","original_name":"FR190293","mol_formula":"C51H82N8O21S","mol_weight":"1175.3190","exact_mass":"1174.5315","inchikey":"QWGUIASLEIZFMB-UHFFFAOYSA-N","smiles":"CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(O)C(O)NC(=O)C2C(O)C(C)CN2C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)C2=CC(OS(=O)(=O)O)=C(O)C=C2)NC(=O)C2CC(O)CN2C(=O)C(C(C)O)NC1=O","cluster_id":364,"node_id":328,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C51H82N8O21S/c1-6-24(2)17-25(3)13-11-9-7-8-10-12-14-37(66)53-30-20-34(64)47(72)57-49(74)41-42(67)26(4)22-59(41)51(76)39(33(63)21-36(52)65)55-48(73)40(44(69)43(68)28-15-16-32(62)35(18-28)80-81(77,78)79)56-46(71)31-19-29(61)23-58(31)50(75)38(27(5)60)54-45(30)70/h15-16,18,24-27,29-31,33-34,38-44,47,60-64,67-69,72H,6-14,17,19-23H2,1-5H3,(H2,52,65)(H,53,66)(H,54,70)(H,55,73)(H,56,71)(H,57,74)(H,77,78,79)","m_plus_h":"1175.5388","m_plus_na":"1197.5207","origin_reference":{"doi":"10.1038/ja.2006.23","pmid":16724456,"authors":"Kanasaki, Ryuichi; Kobayashi, Motoo; Fujine, Kiyotaka; Sato, Ikuko; Hashimoto, Michizane; Takase, Shigehiro; Tsurumi, Yasuhisa; Fujie, Akihiko; Hino, Motohiro; Hashimoto, Seiji; Hori, Yasuhiro","title":"FR227673 and FR190293, novel antifungal lipopeptides from Chalara sp. No. 22210 and tolypocladium parasiticum No. 16616","journal":"Journal of Antibiotics","year":2006,"volume":"59","issue":"3","pages":"158-167"},"origin_organism":{"id":9916,"type":"Fungus","genus":"Tolypocladium","species":"parasiticum 16616","taxon":{"id":970,"name":"Tolypocladium","rank":"genus","taxon_db":"mycobank","external_id":"10242","ncbi_id":29909,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":899,"name":"Hypocreales","rank":"order","taxon_db":"mycobank","external_id":"90477","ncbi_id":5125},{"id":965,"name":"Ophiocordycipitaceae","rank":"family","taxon_db":"mycobank","external_id":"504190","ncbi_id":474942}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/ja.2006.23","structure_smiles":"CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(O)C(O)NC(=O)C2C(O)C(C)CN2C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)C2=CC(OS(=O)(=O)O)=C(O)C=C2)NC(=O)C2CC(O)CN2C(=O)C(C(C)O)NC1=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0006379"}],"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(C)(CC)CC([H])(C)CCCCCCCCC(O)=NC1([H])CC([H])(O)C([H])(O)N=C(O)C2([H])N(CC([H])(C)C2([H])O)C(=O)C([H])(N=C(O)C([H])(N=C(O)C2([H])CC([H])(O)CN2C(=O)C([H])(N=C1O)C([H])(C)O)C([H])(O)C([H])(O)C1=CC(OS(O)(=O)=O)=C(O)C=C1)C([H])(O)CC(O)=N","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=QWGUIASLEIZFMB-UHFFFAOYSA-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":["1-hydroxy-2-unsubstituted benzenoids","Alcohols and polyols","Alkanolamines","Alpha amino acids and derivatives","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Aromatic alcohols","Arylsulfates","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","Lactams","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organic sulfuric acids and derivatives","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptides","Phenols","Phenoxy compounds","Phenylsulfates","Polyols","Propargyl-type 1,3-dipolar organic compounds","Pyrrolidines","Secondary alcohols","Sulfuric acid esters","Sulfuric acid monoesters","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 cyclic peptides. These are compounds containing a cyclic moiety bearing a peptide backbone.","substituents":["Cyclic alpha peptide","Phenylsulfate","Alpha-amino acid or derivatives","Arylsulfate","Phenoxy compound","1-hydroxy-2-unsubstituted benzenoid","Phenol","Monocyclic benzene moiety","Sulfuric acid monoester","Sulfate-ester","Sulfuric acid ester","Benzenoid","Organic sulfuric acid or derivatives","Pyrrolidine","Cyclic carboximidic acid","Tertiary carboxylic acid amide","Carboxamide group","Lactam","Secondary alcohol","Propargyl-type 1,3-dipolar organic compound","Organic 1,3-dipolar compound","Carboximidic acid","Carboximidic acid derivative","Organoheterocyclic compound","Azacycle","Polyol","Alkanolamine","Organic oxide","Organic nitrogen compound","Organic oxygen compound","Alcohol","Organonitrogen compound","Organooxygen compound","Hydrocarbon derivative","Carbonyl group","Aromatic alcohol","Aromatic heteropolycyclic 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/C0002626","name":"Phenylsulfates","chemont_id":"CHEMONTID:0002626","description":"Compounds containing a sulfuric acid group conjugated to a phenyl group."},{"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/C0004742","name":"Phenoxy compounds","chemont_id":"CHEMONTID:0004742","description":"Aromatic compounds contaning a phenoxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001185","name":"Sulfuric acid monoesters","chemont_id":"CHEMONTID:0001185","description":"Organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl 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/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/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/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"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/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/C0002460","name":"Alkanolamines","chemont_id":"CHEMONTID:0002460","description":"Organic compounds that carry a hydroxy and an amino functional groups on an alkane backbone."},{"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/C0003073","name":"Aromatic alcohols","chemont_id":"CHEMONTID:0003073","description":"Compounds containing an alcohol group attached to an aromatic carbon."},{"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/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":["aryl sulfate (CHEBI:37919)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","benzenes (CHEBI:22712)","phenols (CHEBI:33853)","sulfuric ester (CHEBI:26819)","carboxamide (CHEBI:37622)","pyrrolidines (CHEBI:38260)","carboximidic acid (CHEBI:48378)","secondary alcohol (CHEBI:35681)","lactam (CHEBI:24995)","dipolar compound (CHEBI:51151)","amino alcohol (CHEBI:22478)","polyol (CHEBI:26191)","organonitrogen heterocyclic compound (CHEBI:38101)","aromatic alcohol (CHEBI:33854)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","cyclic peptide (CHEBI:23449)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","sulfuric acid derivative (CHEBI:37826)","carboxylic acid (CHEBI:33575)","benzenoid aromatic compound (CHEBI:33836)","amide (CHEBI:32988)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","peptide (CHEBI:16670)","amino acid (CHEBI:33709)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Cyclic peptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}