{"id":27343,"npaid":"NPA027343","original_name":"Balticidin A","mol_formula":"C75H120ClN11O36","mol_weight":"1787.2790","exact_mass":"1785.7586","inchikey":"MZBSSWIGTROORG-KYMJDTGUSA-N","smiles":"C/C=C(\\NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(O)C(CCCCCCCCCC(Cl)CCC)O[C@@H]1OC[C@@H](O)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O)C(C)O)C(C)O)C(C)O)C(O)C1=CC=C(O)C=C1)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)N(C)C(C(=O)NC(CCC(N)=O)C(=O)O)C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O","cluster_id":8258,"node_id":2091,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C75H120ClN11O36/c1-8-17-36(76)18-15-13-11-10-12-14-16-19-42(120-73-60(105)61(41(93)30-118-73)122-75-59(104)56(101)57(102)62(123-75)72(116)117)54(99)70(113)85-49(33(5)91)66(109)83-47(31(3)89)65(108)84-48(32(4)90)67(110)86-50(52(97)35-20-22-37(92)23-21-35)68(111)80-38(9-2)64(107)81-39(24-26-44(77)94)63(106)79-28-46(96)87(7)51(69(112)82-40(71(114)115)25-27-45(78)95)34(6)119-74-58(103)55(100)53(98)43(29-88)121-74/h9,20-23,31-34,36,39-43,47-62,73-75,88-93,97-105H,8,10-19,24-30H2,1-7H3,(H2,77,94)(H2,78,95)(H,79,106)(H,80,111)(H,81,107)(H,82,112)(H,83,109)(H,84,108)(H,85,113)(H,86,110)(H,114,115)(H,116,117)/b38-9-/t31?,32?,33?,34?,36?,39?,40?,41-,42?,43-,47?,48?,49?,50?,51?,52?,53-,54?,55+,56+,57-,58+,59-,60+,61-,62+,73+,74-,75-/m1/s1","m_plus_h":"1786.7659","m_plus_na":"1808.7478","origin_reference":{"doi":"10.1021/np401020a","pmid":24937366,"authors":"Bui TH; Wray V; Nimtz M; Fossen T; Preisitsch M; Schröder G; Wende K; Heiden SE; Mundt S","title":"Balticidins A-D, antifungal hassallidin-like lipopeptides from the Baltic Sea cyanobacterium Anabaena cylindrica Bio33.","journal":"Journal of Natural Products","year":2014,"volume":"77","issue":"6","pages":"1287-1296"},"origin_organism":{"id":9686,"type":"Bacterium","genus":"Anabaena","species":"cylindrica Bio33","taxon":{"id":421,"name":"Anabaena","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1163,"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":419,"name":"Nostocales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1161},{"id":420,"name":"Aphanizomenonaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892259}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np401020a","structure_smiles":"C/C=C(\\NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(O)C(CCCCCCCCCC(Cl)CCC)O[C@@H]1OC[C@@H](O)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O)C(C)O)C(C)O)C(C)O)C(O)C1=CC=C(O)C=C1)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)N(C)C(C(=O)NC(CCC(N)=O)C(=O)O)C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0012961"}],"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":"CCCC(Cl)CCCCCCCCCC(O[C@@H]1OC[C@@H](O)[C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H]1O)C(O)C(O)=NC(C(C)O)C(O)=NC(C(C)O)C(O)=NC(C(C)O)C(O)=NC(C(O)c1ccc(O)cc1)C(O)=N\\C(=C/C)C(O)=NC(CCC(O)=N)C(O)=NCC(=O)N(C)C(C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(O)=NC(CCC(O)=N)C(O)=O","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=MZBSSWIGTROORG-KYMJDTGUSA-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","Acetals","Alcohols and polyols","Alkyl chlorides","Alkyl glycosides","Alkyl halides","Alpha amino acid amides","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Aromatic alcohols","Benzene and substituted derivatives","Benzenoids","Beta hydroxy acids and derivatives","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Disaccharides","Ethers","Fatty Acyls","Fatty acyl glycosides","Fatty acyl glycosides of mono- and disaccharides","Glucuronic acid derivatives","Glucuronides","Glycosyl compounds","Hydrocarbon derivatives","Hydroxy acids and derivatives","Lipids and lipid-like molecules","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","O-glucuronides","O-glycosyl compounds","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxanes","Peptides","Phenols","Polyols","Primary alcohols","Propargyl-type 1,3-dipolar organic compounds","Pyrans","Secondary alcohols","Sugar acids and derivatives","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 peptides. These are 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.","substituents":["Alpha peptide","Fatty acyl glycoside of mono- or disaccharide","Fatty acyl glycoside","O-glucuronide","1-o-glucuronide","N-acyl-alpha amino acid or derivatives","N-acyl-alpha-amino acid","Glucuronic acid or derivatives","Alpha-amino acid amide","Alkyl glycoside","O-glycosyl compound","Glycosyl compound","Disaccharide","Alpha-amino acid or derivatives","1-hydroxy-2-unsubstituted benzenoid","Phenol","Beta-hydroxy acid","Fatty acyl","Benzenoid","Pyran","Oxane","Hydroxy acid","Dicarboxylic acid or derivatives","Monocyclic benzene moiety","Tertiary carboxylic acid amide","Secondary alcohol","Carboxamide group","Oxacycle","Organoheterocyclic compound","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Polyol","Carboxylic acid","Carboximidic acid derivative","Carboximidic acid","Acetal","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Aromatic alcohol","Primary alcohol","Organooxygen compound","Organonitrogen compound","Organochloride","Organohalogen compound","Carbonyl group","Alkyl halide","Alkyl chloride","Alcohol","Aromatic heteromonocyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003861","name":"Fatty acyl glycosides of mono- and disaccharides","chemont_id":"CHEMONTID:0003861","description":"Compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002813","name":"O-glucuronides","chemont_id":"CHEMONTID:0002813","description":"Glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002402","name":"N-acyl-alpha amino acids","chemont_id":"CHEMONTID:0002402","description":"Compounds containing an alpha amino acid 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/C0002125","name":"Alkyl glycosides","chemont_id":"CHEMONTID:0002125","description":"Lipids containing a glycosyl moiety (one or several units) linked to the hydroxyl group of a fatty alcohol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002207","name":"O-glycosyl compounds","chemont_id":"CHEMONTID:0002207","description":"Glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001542","name":"Disaccharides","chemont_id":"CHEMONTID:0001542","description":"Compounds containing two carbohydrate moieties linked to each to each other through a glycosidic bond, no set of three or more glycosidically linked carbohydrate units."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001713","name":"Beta hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001713","description":"Compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom."},{"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/C0000086","name":"Pyrans","chemont_id":"CHEMONTID:0000086","description":"Compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and  two ring double bonds."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"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/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/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/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/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002484","name":"Carboximidic acids","chemont_id":"CHEMONTID:0002484","description":"Organic acids with the general formula RC(=N)-OH (R=H, organic group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups."},{"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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine atom."},{"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."},{"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/C0001026","name":"Alkyl chlorides","chemont_id":"CHEMONTID:0001026","description":"Organic compounds containing the alkyl chloride functional group with formula R-Cl , where R is an alkyl group."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["glycoside (CHEBI:24400)","O-acyl carbohydrate (CHEBI:52782)","lipid (CHEBI:18059)","glucosiduronic acid (CHEBI:24302)","N-acyl-amino acid (CHEBI:51569)","amino acid amide (CHEBI:22475)","disaccharide (CHEBI:36233)","3-hydroxy carboxylic acid (CHEBI:61355)","phenols (CHEBI:33853)","pyrans (CHEBI:26407)","oxanes (CHEBI:46942)","dicarboxylic acid (CHEBI:35692)","benzenes (CHEBI:22712)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","dipolar compound (CHEBI:51151)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","carboximidic acid (CHEBI:48378)","acetal (CHEBI:59769)","primary alcohol (CHEBI:15734)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organochlorine compound (CHEBI:36683)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","aromatic alcohol (CHEBI:33854)","peptide (CHEBI:16670)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","fatty acid derivative (CHEBI:61697)","oxygen molecular entity (CHEBI:25806)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","carbohydrate acid derivative (CHEBI:63436)","amino acid (CHEBI:33709)","hydroxy carboxylic acid (CHEBI:24669)","benzenoid aromatic compound (CHEBI:33836)","organic heterocyclic compound (CHEBI:24532)","amide (CHEBI:32988)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","ether (CHEBI:25698)","nitrogen molecular entity (CHEBI:51143)","organohalogen compound (CHEBI:36684)","haloalkane (CHEBI:24469)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty acyl glycosides of mono- and disaccharides (FA1301)","Fatty acyl glycosides (FA13)","Dicarboxylic acids (FA0117)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":true,"class_results":["Linear peptides","Lipopeptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}