{"id":9167,"npaid":"NPA009167","original_name":"(+)-sydonic acid","mol_formula":"C15H22O4","mol_weight":"266.3370","exact_mass":"266.1518","inchikey":"VZXPWVDKXCYHSI-HNNXBMFYSA-N","smiles":"CC(C)CCC[C@@](C)(C1=C(C=C(C=C1)C(=O)O)O)O","cluster_id":1374,"node_id":1156,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H22O4/c1-10(2)5-4-8-15(3,19)12-7-6-11(14(17)18)9-13(12)16/h6-7,9-10,16,19H,4-5,8H2,1-3H3,(H,17,18)/t15-/m0/s1","m_plus_h":"267.1591","m_plus_na":"289.1410","origin_reference":{"doi":"10.1271/bbb.80535","pmid":19129640,"authors":"Kudo, Shinji; Murakami, Takanori; Miyanishi, Junsuke; Tanaka, Kazuaki; Takada, Noboru; Hashimoto, Masaru","title":"Isolation and absolute stereochemistry of optically active sydonic acid from Glonium sp. (Hysteriales, Ascomycota)","journal":"Bioscience Biotechnology and Biochemistry","year":2009,"volume":"73","issue":"1","pages":"203-204"},"origin_organism":{"id":3799,"type":"Fungus","genus":"Glonium","species":"sp.","taxon":{"id":767,"name":"Glonium","rank":"genus","taxon_db":"mycobank","external_id":"2091","ncbi_id":531859,"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":618,"name":"Dothideomycetes","rank":"class","taxon_db":"mycobank","external_id":"501481","ncbi_id":147541},{"id":765,"name":"Mytilinidiales","rank":"order","taxon_db":"mycobank","external_id":"511989","ncbi_id":603422},{"id":766,"name":"Gloniaceae","rank":"family","taxon_db":"mycobank","external_id":"511999","ncbi_id":603431}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1271/bbb.80535","structure_smiles":"CC(C)CCC[C@@](C)(C1=C(C=C(C=C1)C(=O)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00004685222%3%3-hydroxy-4-(2-hydroxy-6-methylheptan-2-yl)benzoic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004685223%3%3-hydroxy-4-(2-hydroxy-6-methylheptan-2-yl)benzoic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004692504%3%3-hydroxy-4-(2-hydroxy-6-methylheptan-2-yl)benzoic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004692505%3%3-hydroxy-4-(2-hydroxy-6-methylheptan-2-yl)benzoic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004692506%3%3-hydroxy-4-(2-hydroxy-6-methylheptan-2-yl)benzoic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000848544%NCGC00180240-02!3-hydroxy-4-(2-hydroxy-6-methylheptan-2-yl)benzoic acid%1!CCMSLIB00000848545%NCGC00180240-02!3-hydroxy-4-(2-hydroxy-6-methylheptan-2-yl)benzoic acid%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005721068%Sydonic acid%3"},{"external_db_name":"npmrd","external_db_code":"NP0008189"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=VZXPWVDKXCYHSI-HNNXBMFYSA-N"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000259","name":"Prenol lipids","chemont_id":"CHEMONTID:0000259","description":"Lipids synthesized from the five-carbon-unit precursors isopentenyl diphosphate and dimethylallyl diphosphate."},"smiles":"CC(C)CCC[C@](C)(O)C1=C(O)C=C(C=C1)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=VZXPWVDKXCYHSI-HNNXBMFYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Aromatic alcohols","Benzene and substituted derivatives","Benzenoids","Benzoic acids","Benzoic acids and derivatives","Benzoyl derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenols","Prenol lipids","Sesquiterpenoids","Tertiary 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 sesquiterpenoids. These are terpenes with three consecutive isoprene units.","substituents":["Sesquiterpenoid","Bisabolane sesquiterpenoid","Hydroxybenzoic acid","Benzoic acid or derivatives","Benzoic acid","Benzoyl","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Phenol","Monocyclic benzene moiety","Benzenoid","Tertiary alcohol","Monocarboxylic acid or derivatives","Carboxylic acid","Carboxylic acid derivative","Hydrocarbon derivative","Organooxygen compound","Organic oxide","Organic oxygen compound","Alcohol","Aromatic alcohol","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001248","name":"Hydroxybenzoic acid derivatives","chemont_id":"CHEMONTID:0001248","description":"Compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002565","name":"Benzoic acids","chemont_id":"CHEMONTID:0002565","description":"Organic Compounds containing a benzene ring which bears at least one carboxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"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/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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003073","name":"Aromatic alcohols","chemont_id":"CHEMONTID:0003073","description":"Compounds containing an alcohol group attached to an aromatic carbon."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:68223","annotations":["monohydroxybenzoic acid","sesquiterpenoid","aromatic alcohol"]}],"predicted_chebi_terms":["hydroxybenzoic acid (CHEBI:24676)","benzoic acids (CHEBI:22723)","carbonyl compound (CHEBI:36586)","phenols (CHEBI:33853)","tertiary alcohol (CHEBI:26878)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","aromatic alcohol (CHEBI:33854)","sesquiterpenoid (CHEBI:26658)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","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)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C15 isoprenoids (sesquiterpenes) (PR0103)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Bisabolane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}