{"id":11921,"npaid":"NPA011921","original_name":"Elansolid A3","mol_formula":"C37H48O6","mol_weight":"588.7850","exact_mass":"588.3451","inchikey":"VFIKYXAGOXCBHD-SFRZROFGSA-N","smiles":"CC1=C[C@@H]2[C@@H]([C@H]([C@H]1/C=C\\C=C\\C=C/[C@H]([C@H](C)[C@@H](C/C=C(\\C)/C=C/C(=O)O)O)O)C=C3C=CC(=O)C=C3)C(C[C@@]2(C)O)(C)C","cluster_id":4544,"node_id":3325,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C37H48O6/c1-24(14-20-34(41)42)13-19-33(40)26(3)32(39)12-10-8-7-9-11-29-25(2)21-31-35(36(4,5)23-37(31,6)43)30(29)22-27-15-17-28(38)18-16-27/h7-18,20-22,26,29-33,35,39-40,43H,19,23H2,1-6H3,(H,41,42)/b8-7+,11-9-,12-10-,20-14+,24-13+/t26-,29-,30-,31+,32+,33+,35+,37+/m0/s1","m_plus_h":"589.3524","m_plus_na":"611.3343","origin_reference":{"doi":"10.1002/chem.201100457","pmid":21626585,"authors":"Jansen, Rolf; Gerth, Klaus; Steinmetz, Heinrich; Reinecke, Silke; Kessler, Wolfgang; Kirschning, Andreas; Müller, Rolf","title":"Elansolid A3, a Unique p-Quinone Methide Antibiotic from Chitinophaga sancti","journal":"Chemistry - A European Journal","year":2011,"volume":"17","issue":"28","pages":"7739-7744"},"origin_organism":{"id":4381,"type":"Bacterium","genus":"Chitinophaga","species":"sancti","taxon":{"id":367,"name":"Chitinophaga","rank":"genus","taxon_db":"lpsn","external_id":"515359","ncbi_id":79328,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":334,"name":"Bacteroidetes","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":976},{"id":364,"name":"Chitinophagia","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":1853228},{"id":365,"name":"Chitinophagales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1853229},{"id":366,"name":"Chitinophagaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":563835}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/chem.201100457","structure_smiles":"CC1=C[C@@H]2[C@@H]([C@H]([C@H]1/C=C\\C=C\\C=C/[C@H]([C@H](C)[C@@H](C/C=C(\\C)/C=C/C(=O)O)O)O)C=C3C=CC(=O)C=C3)C(C[C@@]2(C)O)(C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0010072"}],"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":"C[C@H]([C@H](O)C\\C=C(/C)\\C=C\\C(O)=O)[C@H](O)\\C=C/C=C/C=C\\[C@@H]1[C@H](C=C2C=CC(=O)C=C2)[C@@H]2[C@@H](C=C1C)[C@](C)(O)CC2(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=VFIKYXAGOXCBHD-SFRZROFGSA-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","Bicyclic monoterpenoids","Branched fatty acids","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Cyclic ketones","Fatty Acyls","Fatty acids and conjugates","Hydrocarbon derivatives","Hydroxy fatty acids","Iridoids and derivatives","Ketones","Lipids and lipid-like molecules","Long-chain fatty acids","Methyl-branched fatty acids","Monocarboxylic acids and derivatives","Monoterpenoids","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","P-quinomethanes","Prenol lipids","Quinomethanes","Secondary alcohols","Tertiary alcohols","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 long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.","substituents":["Long-chain fatty acid","Bicyclic monoterpenoid","Monoterpenoid","11-noriridane monoterpenoid","Quinomethane","P-quinomethane","Branched fatty acid","Methyl-branched fatty acid","Hydroxy fatty acid","Unsaturated fatty acid","Cyclic alcohol","Tertiary alcohol","Cyclic ketone","Secondary alcohol","Ketone","Carboxylic acid derivative","Carboxylic acid","Monocarboxylic acid or derivatives","Alcohol","Carbonyl group","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organic oxygen compound","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002949","name":"Long-chain fatty acids","chemont_id":"CHEMONTID:0002949","description":"Fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001565","name":"Iridoids and derivatives","chemont_id":"CHEMONTID:0001565","description":"Monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001564","name":"Bicyclic monoterpenoids","chemont_id":"CHEMONTID:0001564","description":"Monoterpenoids containing exactly 2 rings, which are fused to each other."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002123","name":"P-quinomethanes","chemont_id":"CHEMONTID:0002123","description":"Organic compounds containing a benzene ring conjugated to a methylidene group and a ketone at carbon atoms 1 and 4, respectively."},{"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/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/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not 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/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl group."},{"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/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":"Aliphatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["iridoid monoterpenoid (CHEBI:50563)","monoterpenoid (CHEBI:25409)","quinomethanes (CHEBI:52404)","methyl-branched fatty acid (CHEBI:62499)","hydroxy fatty acid (CHEBI:24654)","unsaturated fatty acid (CHEBI:27208)","tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","carbonyl compound (CHEBI:36586)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","long-chain fatty acid (CHEBI:15904)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","monocarboxylic acid (CHEBI:25384)","branched-chain fatty acid (CHEBI:35819)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids (PR010207)","Bicyclic monoterpenoids (PR010212)","Branched fatty acids (FA0102)","Hydroxy fatty acids (FA0105)","Unsaturated fatty acids (FA0103)","Fatty Acids and Conjugates (FA01)","Prenol Lipids (PR)","C10 isoprenoids (monoterpenes) (PR0102)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":[]}}