{"id":12423,"npaid":"NPA012423","original_name":"Elfvingic acid A","mol_formula":"C30H40O8","mol_weight":"528.6420","exact_mass":"528.2723","inchikey":"PEGUBVVGNSOOBD-IZOKWNAMSA-N","smiles":"CC(CC(=O)/C=C(/C)\\[C@H]1C[C@H]([C@@]2([C@@]1([C@H](C(=O)C3=C2C(=O)CC4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)O","cluster_id":69,"node_id":64,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C30H40O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h10,15,17,19,21,25,34,36H,8-9,11-13H2,1-7H3,(H,37,38)/b14-10-/t15?,17-,19?,21-,25+,28+,29+,30+/m1/s1","m_plus_h":"529.2796","m_plus_na":"551.2615","origin_reference":{"doi":"10.1021/np0103160","pmid":11975498,"authors":"Yoshikawa, Kazuko; Nishimura, Naoko; Bando, Shinya; Arihara, Shigenobu; Matsumura, Eiko; Katayama, Satoshi","title":"New Lanostanoids, Elfvingic Acids A-H, from the Fruit Body of Elfvingia applanata","journal":"Journal of Natural Products","year":2002,"volume":"65","issue":"4","pages":"548-552"},"origin_organism":{"id":1428,"type":"Fungus","genus":"Elfvingia","species":"applanata","taxon":{"id":1514,"name":"Elfvingia","rank":"genus","taxon_db":"mycobank","external_id":"17545","ncbi_id":null,"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":1512,"name":"Ganodermataceae","rank":"family","taxon_db":"mycobank","external_id":"80782","ncbi_id":null}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np0103160","structure_smiles":"CC(CC(=O)/C=C(/C)\\[C@H]1C[C@H]([C@@]2([C@@]1([C@H](C(=O)C3=C2C(=O)CC4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004128"}],"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(CC(=O)\\C=C(\\C)[C@H]1C[C@@H](O)[C@@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3=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=PEGUBVVGNSOOBD-IZOKWNAMSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001553","name":"Triterpenoids","chemont_id":"CHEMONTID:0001553","description":"Terpene molecules containing six isoprene units."},"ancestors":["11-oxosteroids","12-alpha-hydroxysteroids","12-hydroxysteroids","14-alpha-methylsteroids","3-oxosteroids","7-oxosteroids","Acryloyl compounds","Alcohols and polyols","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Branched fatty acids","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Cyclic ketones","Cyclohexenones","Enones","Fatty Acyls","Fatty acids and conjugates","Gamma-keto acids and derivatives","Hydrocarbon derivatives","Hydroxy fatty acids","Hydroxysteroids","Keto acids and derivatives","Ketones","Lipids and lipid-like molecules","Medium-chain keto acids and derivatives","Methyl-branched fatty acids","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Oxosteroids","Prenol lipids","Secondary alcohols","Steroid acids","Steroids and steroid derivatives","Triterpenoids","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 triterpenoids. These are terpene molecules containing six isoprene units.","substituents":["Triterpenoid","23-oxosteroid","Steroid acid","Hydroxysteroid","11-oxosteroid","3-oxosteroid","Oxosteroid","15-hydroxysteroid","12-alpha-hydroxysteroid","7-oxosteroid","12-hydroxysteroid","14-alpha-methylsteroid","Steroid","Medium-chain keto acid","Gamma-keto acid","Cyclohexenone","Methyl-branched fatty acid","Hydroxy fatty acid","Branched fatty acid","Unsaturated fatty acid","Keto acid","Fatty acyl","Acryloyl-group","Cyclic alcohol","Enone","Alpha,beta-unsaturated ketone","Cyclic ketone","Secondary alcohol","Ketone","Carboxylic acid","Carboxylic acid derivative","Monocarboxylic acid or derivatives","Hydrocarbon derivative","Alcohol","Organic oxygen compound","Carbonyl group","Organic oxide","Organooxygen compound","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001553","name":"Triterpenoids","chemont_id":"CHEMONTID:0001553","description":"Terpene molecules containing six isoprene units."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003364","name":"Steroid acids","chemont_id":"CHEMONTID:0003364","description":"Compounds containing a carboxyl group attached to a steroid backbone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003059","name":"11-oxosteroids","chemont_id":"CHEMONTID:0003059","description":"Steroid derivatives carrying a C=O group at the 11-position of the steroid skeleton."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003242","name":"12-alpha-hydroxysteroids","chemont_id":"CHEMONTID:0003242","description":"Hydroxysteroids carrying a alpha-hydroxyl group at the 12-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004192","name":"14-alpha-methylsteroids","chemont_id":"CHEMONTID:0004192","description":"Steroids substituted at the 14-position with a methyl group in the alpha-configuration."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003026","name":"3-oxosteroids","chemont_id":"CHEMONTID:0003026","description":"Steroid derivatives carrying a C=O group at the 3-position of the steroid skeleton."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003244","name":"7-oxosteroids","chemont_id":"CHEMONTID:0003244","description":"Steroid derivatives carrying a C=O group at the 7-position of the steroid skeleton."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001415","name":"Medium-chain keto acids and derivatives","chemont_id":"CHEMONTID:0001415","description":"Keto acids with a 6 to 12  carbon atoms long side chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001115","name":"Gamma-keto acids and derivatives","chemont_id":"CHEMONTID:0001115","description":"Organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom."},{"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/C0004325","name":"Cyclohexenones","chemont_id":"CHEMONTID:0004325","description":"Compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond."},{"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/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/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":["steroid acid (CHEBI:47891)","11-oxo steroid (CHEBI:47787)","12alpha-hydroxy steroid (CHEBI:36846)","steroid (CHEBI:35341)","3-oxo steroid (CHEBI:47788)","7-oxo steroid (CHEBI:47789)","oxo carboxylic acid (CHEBI:25754)","methyl-branched fatty acid (CHEBI:62499)","hydroxy fatty acid (CHEBI:24654)","cyclohexenones (CHEBI:48953)","unsaturated fatty acid (CHEBI:27208)","enone (CHEBI:51689)","olefinic compound (CHEBI:78840)","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)","triterpenoid (CHEBI:36615)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","oxo steroid (CHEBI:35789)","hydroxy steroid (CHEBI:35350)","12-hydroxy steroid (CHEBI:36845)","organooxygen compound (CHEBI:36963)","monocarboxylic acid (CHEBI:25384)","branched-chain fatty acid (CHEBI:35819)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","alpha,beta-unsaturated ketone (CHEBI:51721)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Sterol Lipids (ST)","Branched fatty acids (FA0102)","Hydroxy fatty acids (FA0105)","Unsaturated fatty acids (FA0103)","C30 isoprenoids (triterpenes) (PR0106)","Fatty Acyls (FA)","Fatty Acids and Conjugates (FA01)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Lanostane, Tirucallane and Euphane triterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Triterpenoids"]}}