{"id":6563,"npaid":"NPA006563","original_name":"Fomentaric acid","mol_formula":"C41H80O4","mol_weight":"637.0870","exact_mass":"636.6057","inchikey":"HMUUCDMJEVHRMW-UHFFFAOYSA-N","smiles":"CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(C(C)C(=O)O)C(=O)O","cluster_id":3027,"node_id":2021,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C41H80O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(40(44)45,38(3)39(42)43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h38H,4-37H2,1-3H3,(H,42,43)(H,44,45)","m_plus_h":"637.6130","m_plus_na":"659.5949","origin_reference":{"doi":"10.1016/s0040-4039(00)90505-7","pmid":null,"authors":"Singh, Pratap; Bangaswami, S.","title":"Fomentaric acid, a novel type of alkyl succinic acid from (L.) Fr","journal":"Tetrahedron Letters","year":1967,"volume":"8","issue":"2","pages":"149-152"},"origin_organism":{"id":752,"type":"Fungus","genus":"Fomes","species":"fomentarius","taxon":{"id":1554,"name":"Fomes","rank":"genus","taxon_db":"mycobank","external_id":"17608","ncbi_id":40441,"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":1365,"name":"Basidiomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90050","ncbi_id":5204},{"id":1366,"name":"Agaricomycetes","rank":"class","taxon_db":"mycobank","external_id":"501297","ncbi_id":155619},{"id":1511,"name":"Polyporales","rank":"order","taxon_db":"mycobank","external_id":"90565","ncbi_id":5303},{"id":1548,"name":"Polyporaceae","rank":"family","taxon_db":"mycobank","external_id":"81203","ncbi_id":5317}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/s0040-4039(00)90505-7","structure_smiles":"CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(C(C)C(=O)O)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0281202"}],"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":"CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(C(C)C(O)=O)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=HMUUCDMJEVHRMW-UHFFFAOYSA-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":["Branched fatty acids","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Fatty Acyls","Fatty acids and conjugates","Hydrocarbon derivatives","Lipids and lipid-like molecules","Long-chain fatty acids","Methyl-branched fatty acids","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds"],"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","Methyl-branched fatty acid","Branched fatty acid","Dicarboxylic acid or derivatives","Carboxylic acid","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aliphatic acyclic 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/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/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/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."},{"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)","dicarboxylic acid (CHEBI:35692)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","long-chain fatty acid (CHEBI:15904)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","monocarboxylic acid (CHEBI:25384)","branched-chain fatty acid (CHEBI:35819)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Branched fatty acids (FA0102)","Dicarboxylic acids (FA0117)","Fatty Acids and Conjugates (FA01)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Branched fatty acids"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty Acids and Conjugates"]}}