{"id":24792,"npaid":"NPA024792","original_name":"Bacillaene","mol_formula":"C34H50N2O6","mol_weight":"582.7820","exact_mass":"582.3669","inchikey":"VGZNPOHVJNZAOU-OISZERLPSA-N","smiles":"CC(C)CC(C(=O)NCCC/C=C\\C=C\\C(=C\\C=C/C=C(/C)\\C(CC(=O)N/C(=C\\C=C\\C=C\\C(C)C(=O)O)/C)O)\\C)O","cluster_id":7561,"node_id":5175,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C34H50N2O6/c1-25(2)23-31(38)33(40)35-22-16-9-7-8-11-17-26(3)18-14-15-19-27(4)30(37)24-32(39)36-29(6)21-13-10-12-20-28(5)34(41)42/h7-8,10-15,17-21,25,28,30-31,37-38H,9,16,22-24H2,1-6H3,(H,35,40)(H,36,39)(H,41,42)/b8-7-,13-10+,15-14-,17-11+,20-12+,26-18+,27-19-,29-21-","m_plus_h":"583.3742","m_plus_na":"605.3561","origin_reference":{"doi":"10.1073/pnas.0610503104","pmid":17234808,"authors":"Butcher RA; Schroeder FC; Fischbach MA; Straight PD; Kolter R; Walsh CT; Clardy J","title":"The identification of bacillaene, the product of the PksX megacomplex in Bacillus subtilis.","journal":"Proceedings of the National Academy of Sciences of the United States of America","year":2007,"volume":"104","issue":"5","pages":"1506-1509"},"origin_organism":{"id":8812,"type":"Bacterium","genus":"Bacillus","species":"subtilis","taxon":{"id":379,"name":"Bacillus","rank":"genus","taxon_db":"lpsn","external_id":"515217","ncbi_id":1386,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":372,"name":"Firmicutes","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1239},{"id":373,"name":"Bacilli","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":91061},{"id":374,"name":"Bacillales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1385},{"id":377,"name":"Bacillaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":186817}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1073/pnas.0610503104","structure_smiles":"CC(C)CC(C(=O)NCCC/C=C\\C=C\\C(=C\\C=C/C=C(/C)\\C(CC(=O)N/C(=C\\C=C\\C=C\\C(C)C(=O)O)/C)O)\\C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001089"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005723365%Dihydrobacillaene%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009946160%Suspect related to Dihydrobacillaene (predicted molecular formula: C31H46N2O6) with delta m/z -40.032 (putative explanation: Descyclopropyl, dealkenation|Pro->Gly substitution; atomic difference: -3C,-4H|-3C,-4H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009946161%Suspect related to Dihydrobacillaene (predicted molecular formula: C27H48N4O8) with delta m/z -26.015 (putative explanation: Alkyl loss (typically partial loss from ring)|Pro->Ala substitution; atomic difference: -2C,-2H|-2C,-2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009946162%Suspect related to Dihydrobacillaene (predicted molecular formula: C34H48N2O5) with delta m/z -18.011 (putative explanation: Dehydration|Pyro-glu from E|carbodiimide crosslinker; atomic difference: -2H,-1O|-2H,-1O|-2H,-1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009946163%Suspect related to Dihydrobacillaene (predicted molecular formula: C34H48N2O6) with delta m/z -2.016 (putative explanation: 2-amino-3-oxo-butanoic_acid|Intact disulfide bridge|Val->Pro substitution; atomic difference: -2H|-2H|-2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009946164%Suspect related to Dihydrobacillaene (predicted molecular formula: C40H60N2O11) with delta m/z 162.053 (putative explanation: Glucuronidation|Hexose; atomic difference: 6C,10H,5O|6C,10H,5O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012106363%Suspect related to Dihydrobacillaene (predicted molecular formula SIRIUS: C31H46N2O6 / BUDDY: C31H46N2O6) with delta m/z -40.032 (putative explanation: Descyclopropyl, dealkenation|Pro->Gly substitution; atomic difference: -3C,-4H|-3C,-4H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012106364%Suspect related to Dihydrobacillaene (predicted molecular formula SIRIUS: C27H48N4O8 / BUDDY: C32H48N2O6) with delta m/z -26.015 (putative explanation: Alkyl loss (typically partial loss from ring)|Pro->Ala substitution; atomic difference: -2C,-2H|-2C,-2H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012106365%Suspect related to Dihydrobacillaene (predicted molecular formula SIRIUS: C34H48N2O5 / BUDDY: C34H48N2O5) with delta m/z -18.011 (putative explanation: Dehydration|Pyro-glu from E|carbodiimide crosslinker; atomic difference: -2H,-1O|-2H,-1O|-2H,-1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012106366%Suspect related to Dihydrobacillaene (predicted molecular formula SIRIUS: C34H48N2O6 / BUDDY: C34H48N2O6) with delta m/z -2.016 (putative explanation: 2-amino-3-oxo-butanoic_acid|Intact disulfide bridge|Val->Pro substitution; atomic difference: -2H|-2H|-2H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012106367%Suspect related to Dihydrobacillaene (predicted molecular formula SIRIUS: C40H60N2O11 / BUDDY: C40H60N2O11) with delta m/z 162.053 (putative explanation: Glucuronidation|Hexose; atomic difference: 6C,10H,5O|6C,10H,5O) [M+H]+%4"},{"external_db_name":"npmrd","external_db_code":"NP0006827"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003909","name":"Fatty Acyls","chemont_id":"CHEMONTID:0003909","description":"Organic molecules synthesized by chain elongation of an acetyl-CoA primer with malonyl-CoA (or methylmalonyl-CoA) groups that might contain a cyclic functionality and/or are substituted with heteroatoms."},"smiles":"CC(C)CC(O)C(=O)NCCC\\C=C/C=C/C(/C)=C/C=C\\C=C(\\C)C(O)CC(=O)N\\C(C)=C/C=C/C=C/C(C)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=VGZNPOHVJNZAOU-OISZERLPSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000262","name":"Fatty acids and conjugates","chemont_id":"CHEMONTID:0000262","description":"Aliphatic monocarboxylic acids with a saturated or unsaturated aliphatic tail (with at least 4 Carbon atoms)."},"ancestors":["Alcohols and polyols","Amino fatty acids","Branched fatty acids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty acids and conjugates","Fatty amides","Hydrocarbon derivatives","Hydroxy fatty acids","Lipids and lipid-like molecules","Medium-chain fatty acids","Methyl-branched fatty acids","Monocarboxylic acids and derivatives","N-acyl amines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Secondary alcohols","Secondary carboxylic acid amides","Unsaturated fatty acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.","substituents":["Medium-chain fatty acid","Amino fatty acid","Branched fatty acid","Hydroxy fatty acid","Methyl-branched fatty acid","Fatty amide","N-acyl-amine","Unsaturated fatty acid","Secondary alcohol","Carboxamide group","Secondary carboxylic acid amide","Monocarboxylic acid or derivatives","Carboxylic acid","Carboxylic acid derivative","Organooxygen compound","Organonitrogen compound","Organic oxide","Alcohol","Carbonyl group","Organic oxygen compound","Organic nitrogen compound","Hydrocarbon derivative","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003086","name":"Medium-chain fatty acids","chemont_id":"CHEMONTID:0003086","description":"Fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003544","name":"Methyl-branched fatty acids","chemont_id":"CHEMONTID:0003544","description":"Fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000341","name":"Hydroxy fatty acids","chemont_id":"CHEMONTID:0000341","description":"Fatty acids in which the chain bears a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000489","name":"Amino fatty acids","chemont_id":"CHEMONTID:0000489","description":"Fatty acids containing an amine group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000339","name":"Unsaturated fatty acids","chemont_id":"CHEMONTID:0000339","description":"Fatty acids with a chain that contains at least one CC double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001096","name":"N-acyl amines","chemont_id":"CHEMONTID:0001096","description":"Compounds containing a fatty acid moiety linked to an amine group through an ester linkage."},{"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/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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen 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."}],"molecular_framework":"Aliphatic acyclic compounds","external_descriptors":[],"predicted_chebi_terms":["methyl-branched fatty acid (CHEBI:62499)","hydroxy fatty acid (CHEBI:24654)","amino fatty acid (CHEBI:59650)","unsaturated fatty acid (CHEBI:27208)","fatty amide (CHEBI:29348)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","monocarboxylic acid (CHEBI:25384)","carboxylic acid (CHEBI:33575)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","medium-chain fatty acid (CHEBI:59554)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","branched-chain fatty acid (CHEBI:35819)","organic acid (CHEBI:64709)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Branched fatty acids (FA0102)","Hydroxy fatty acids (FA0105)","Amino fatty acids (FA0110)","Unsaturated fatty acids (FA0103)","N-acyl amines (FA0802)","Fatty Acids and Conjugates (FA01)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["Open-chain polyketides"],"pathway_results":["Polyketides"],"superclass_results":["Linear polyketides"]}}