{"id":10728,"npaid":"NPA010728","original_name":"2-Dehydro-3-deoxylaetiporic acid A","mol_formula":"C27H30O3","mol_weight":"402.5340","exact_mass":"402.2195","inchikey":"ZUWHINCAQDXMJU-CENJIFQDSA-N","smiles":"C/C(=C\\C=C\\C=C/C=C/C=C/C=C\\C=C\\C=C/C=C/C=C/C/C=C/C(=O)O)/C(=O)C","cluster_id":4246,"node_id":3139,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C27H30O3/c1-25(26(2)28)23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-27(29)30/h3-19,21-24H,20H2,1-2H3,(H,29,30)/b5-3-,6-4+,9-7+,10-8-,13-11+,14-12+,17-15-,18-16+,21-19+,24-22+,25-23+","m_plus_h":"403.2268","m_plus_na":"425.2087","origin_reference":{"doi":"10.1016/j.phytochem.2005.01.023","pmid":15797608,"authors":"Davoli, Paolo; Mucci, Adele; Schenetti, Luisa; Weber, Roland W.S.","title":"Laetiporic acids, a family of non-carotenoid polyene pigments from fruit-bodies and liquid cultures of Laetiporus sulphureus (Polyporales, Fungi)","journal":"Phytochemistry","year":2005,"volume":"66","issue":"7","pages":"817-823"},"origin_organism":{"id":117,"type":"Fungus","genus":"Laetiporus","species":"sulphureus","taxon":{"id":1523,"name":"Laetiporus","rank":"genus","taxon_db":"mycobank","external_id":"17899","ncbi_id":5629,"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":1518,"name":"Fomitopsidaceae","rank":"family","taxon_db":"mycobank","external_id":"81772","ncbi_id":1769247}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.phytochem.2005.01.023","structure_smiles":"C/C(=C\\C=C\\C=C/C=C/C=C/C=C\\C=C\\C=C/C=C/C=C/C/C=C/C(=O)O)/C(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0005803"}],"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(=O)C(\\C)=C\\C=C\\C=C/C=C/C=C/C=C\\C=C\\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=ZUWHINCAQDXMJU-CENJIFQDSA-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":["Acryloyl compounds","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Alpha-branched alpha,beta-unsaturated ketones","Branched fatty acids","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Enones","Fatty Acyls","Fatty acids and conjugates","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Unsaturated fatty acids","Very long-chain 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 very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.","substituents":["Very long-chain fatty acid","Branched fatty acid","Alpha-branched alpha,beta-unsaturated-ketone","Unsaturated fatty acid","Acryloyl-group","Enone","Alpha,beta-unsaturated ketone","Ketone","Carboxylic acid derivative","Carboxylic acid","Monocarboxylic acid or derivatives","Organic oxygen compound","Carbonyl group","Hydrocarbon derivative","Organooxygen compound","Organic oxide","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002950","name":"Very long-chain fatty acids","chemont_id":"CHEMONTID:0002950","description":"Fatty acids with an aliphatic tail that contains at least 22 carbon atoms."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000338","name":"Branched fatty acids","chemont_id":"CHEMONTID:0000338","description":"Fatty acids containing a branched chain."},{"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/C0003674","name":"Alpha-branched alpha,beta-unsaturated ketones","chemont_id":"CHEMONTID:0003674","description":"Alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001363","name":"Enones","chemont_id":"CHEMONTID:0001363","description":"Compounds containing the enone functional group, with the structure RC(=O)CR'."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000275","name":"Acryloyl compounds","chemont_id":"CHEMONTID:0000275","description":"Organic compounds containing the acryloyl functional group (which has the core fragment but-3-en-2-one)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"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 acyclic compounds","external_descriptors":[],"predicted_chebi_terms":["branched-chain fatty acid (CHEBI:35819)","unsaturated fatty acid (CHEBI:27208)","enone (CHEBI:51689)","olefinic compound (CHEBI:78840)","ketone (CHEBI:17087)","monocarboxylic acid (CHEBI:25384)","carboxylic acid (CHEBI:33575)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","very long-chain fatty acid (CHEBI:27283)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","alpha,beta-unsaturated ketone (CHEBI:51721)","organic acid (CHEBI:64709)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Branched fatty acids (FA0102)","Unsaturated fatty acids (FA0103)","Fatty Acids and Conjugates (FA01)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Fatty aldehydes","Unsaturated fatty acids"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty Acids and Conjugates","Fatty acyls"]}}