{"id":12249,"npaid":"NPA012249","original_name":"18S-hydroxyneodihydroprotolichesterinic acid","mol_formula":"C21H38O5","mol_weight":"370.5300","exact_mass":"370.2719","inchikey":"IQOBRUHFIHSLSL-ZSYWTGECSA-N","smiles":"C[C@@H]1[C@H]([C@@H](OC1=O)CCCCCCCCCCCCC[C@H](C)O)C(=O)O","cluster_id":570,"node_id":509,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H38O5/c1-16(22)14-12-10-8-6-4-3-5-7-9-11-13-15-18-19(20(23)24)17(2)21(25)26-18/h16-19,22H,3-15H2,1-2H3,(H,23,24)/t16-,17+,18-,19+/m0/s1","m_plus_h":"371.2792","m_plus_na":"393.2611","origin_reference":{"doi":"10.1016/s0031-9422(01)00261-8","pmid":11557085,"authors":"Řezanka, Tomáš; Guschina, Irene A","title":"Glycoside esters from lichens of central Asia","journal":"Phytochemistry","year":2001,"volume":"58","issue":"3","pages":"509-516"},"origin_organism":{"id":2575,"type":"Fungus","genus":"Lecanora","species":"sp.","taxon":{"id":822,"name":"Lecanora","rank":"genus","taxon_db":"mycobank","external_id":"2687","ncbi_id":39934,"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":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":787,"name":"Lecanoromycetes","rank":"class","taxon_db":"mycobank","external_id":"501486","ncbi_id":147547},{"id":791,"name":"Lecanorales","rank":"order","taxon_db":"mycobank","external_id":"90480","ncbi_id":5197},{"id":821,"name":"Lecanoraceae","rank":"family","taxon_db":"mycobank","external_id":"80934","ncbi_id":39933}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/s0031-9422(01)00261-8","structure_smiles":"C[C@@H]1[C@H]([C@@H](OC1=O)CCCCCCCCCCCCC[C@H](C)O)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003837"}],"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](O)CCCCCCCCCCCCC[C@@H]1OC(=O)[C@H](C)[C@H]1C(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=IQOBRUHFIHSLSL-ZSYWTGECSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001334","name":"Fatty alcohols","chemont_id":"CHEMONTID:0001334","description":"Aliphatic alcohols consisting of a chain of a least six carbon atoms."},"ancestors":["Alcohols and polyols","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Fatty Acyls","Fatty alcohols","Gamma butyrolactones","Hydrocarbon derivatives","Lactones","Lipids and lipid-like molecules","Long-chain fatty alcohols","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxolanes","Secondary alcohols"],"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 alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.","substituents":["Long chain fatty alcohol","Dicarboxylic acid or derivatives","Gamma butyrolactone","Oxolane","Carboxylic acid ester","Lactone","Secondary alcohol","Carboxylic acid","Carboxylic acid derivative","Oxacycle","Organoheterocyclic compound","Organooxygen compound","Hydrocarbon derivative","Organic oxide","Organic oxygen compound","Alcohol","Carbonyl group","Aliphatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002951","name":"Long-chain fatty alcohols","chemont_id":"CHEMONTID:0002951","description":"Fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001245","name":"Gamma butyrolactones","chemont_id":"CHEMONTID:0001245","description":"Compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom."},{"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/C0001967","name":"Oxolanes","chemont_id":"CHEMONTID:0001967","description":"Organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen and five carbon atoms."},{"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/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"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/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 heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["gamma-lactone (CHEBI:37581)","dicarboxylic acid (CHEBI:35692)","oxolanes (CHEBI:26912)","secondary alcohol (CHEBI:35681)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","carboxylic acid (CHEBI:33575)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","long-chain fatty alcohol (CHEBI:17135)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","lactone (CHEBI:25000)","organic acid (CHEBI:64709)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","lipid (CHEBI:18059)","aliphatic alcohol (CHEBI:2571)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)","Fatty alcohols (FA05)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Paraconic acids and derivatives"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty acyls"]}}