{"id":949,"npaid":"NPA000949","original_name":"Fomentarol D","mol_formula":"C34H54O9","mol_weight":"606.7970","exact_mass":"606.3768","inchikey":"MMWWBXILAPWVEK-SDCDWHJDSA-N","smiles":"C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1C[C@@H]([C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O","cluster_id":662,"node_id":588,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C34H54O9/c1-17(7-8-18(2)32(3,4)41)22-15-25(42-31-30(40)29(39)28(38)26(16-35)43-31)27-20-14-24(37)23-13-19(36)9-11-33(23,5)21(20)10-12-34(22,27)6/h7-8,14,17-19,21-23,25-31,35-36,38-41H,9-13,15-16H2,1-6H3/b8-7+/t17-,18+,19+,21+,22-,23-,25+,26-,27-,28-,29+,30-,31-,33-,34-/m1/s1","m_plus_h":"607.3841","m_plus_na":"629.3660","origin_reference":{"doi":"10.1016/j.phytochem.2013.05.003","pmid":23747096,"authors":"Zang, Yi; Xiong, Juan; Zhai, Wen-Zhu; Cao, Lei; Zhang, Sheng-Ping; Tang, Yu; Wang, Ji; Su, Jing-Jing; Yang, Guo-Xun; Zhao, Yun; Fan, Hui; Xia, Gang; Wang, Chuan-Gui; Hu, Jin-Feng","title":"Fomentarols A-D, sterols from the polypore macrofungus Fomes fomentarius","journal":"Phytochemistry","year":2013,"volume":"92","issue":null,"pages":"137-145"},"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/j.phytochem.2013.05.003","structure_smiles":"C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1C[C@@H]([C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0011823"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000258","name":"Steroids and steroid derivatives","chemont_id":"CHEMONTID:0000258","description":"Compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred."},"smiles":"C[C@H](\\C=C\\[C@H](C)C(C)(C)O)[C@H]1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C3=CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","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=MMWWBXILAPWVEK-SDCDWHJDSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003567","name":"Ergostane steroids","chemont_id":"CHEMONTID:0003567","description":"Steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position."},"ancestors":["3-beta-hydroxysteroids","3-hydroxy delta-7-steroids","3-hydroxysteroids","6-oxosteroids","Acetals","Alcohols and polyols","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Chemical entities","Cyclic alcohols and derivatives","Cyclic ketones","Cyclohexenones","Delta-7-steroids","Ecdysteroids","Ergostane steroids","Ergosterols and derivatives","Ethers","Glycosyl compounds","Hexoses","Hydrocarbon derivatives","Hydroxysteroids","Ketones","Lipids and lipid-like molecules","Monosaccharides","O-glycosyl compounds","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Oxosteroids","Polyols","Primary alcohols","Secondary alcohols","Steroidal glycosides","Steroids and steroid derivatives","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 ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a  derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.","substituents":["Ergosterol-skeleton","Steroidal glycoside","Ecdysteroid","25-hydroxysteroid","3-hydroxy-delta-7-steroid","3-hydroxysteroid","Hydroxysteroid","Oxosteroid","3-beta-hydroxysteroid","6-oxosteroid","Delta-7-steroid","Hexose monosaccharide","O-glycosyl compound","Glycosyl compound","Cyclohexenone","Oxane","Monosaccharide","Tertiary alcohol","Cyclic alcohol","Secondary alcohol","Ketone","Oxacycle","Polyol","Organoheterocyclic compound","Acetal","Hydrocarbon derivative","Organic oxygen compound","Organic oxide","Organooxygen compound","Carbonyl group","Alcohol","Primary alcohol","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001403","name":"Ergosterols and derivatives","chemont_id":"CHEMONTID:0001403","description":"Steroids containing ergosta-5,7,22-trien-3beta-ol or a  derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001013","name":"Steroidal glycosides","chemont_id":"CHEMONTID:0001013","description":"Sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004813","name":"Ecdysteroids","chemont_id":"CHEMONTID:0004813","description":"Polyhydroxylated oxosteroids possessing a cyclopentano-perhydro-phenantrene with beta side-chain at C-17, which is the product of terpene biosynthesis through mevalonic acid, cholesterol and related sterols. Ecdysteroids are found in certain plants and animals."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003233","name":"3-beta-hydroxysteroids","chemont_id":"CHEMONTID:0003233","description":"Steroids carrying a beta-hydroxyl group at the 3-position of the steroid backbone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002985","name":"3-hydroxy delta-7-steroids","chemont_id":"CHEMONTID:0002985","description":"3-hydroxy steroids containing a double bond between positions 7 and 8."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003249","name":"6-oxosteroids","chemont_id":"CHEMONTID:0003249","description":"Steroid derivatives carrying a C=O group at the 6-position of the steroid skeleton."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002984","name":"Delta-7-steroids","chemont_id":"CHEMONTID:0002984","description":"Steroids containing a double bond between positions 7 and 8."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001498","name":"Hexoses","chemont_id":"CHEMONTID:0001498","description":"Monosaccharides in which the sugar unit is a is a six-carbon containing moeity."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002207","name":"O-glycosyl compounds","chemont_id":"CHEMONTID:0002207","description":"Glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond."},{"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/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"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/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/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/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["steroid saponin (CHEBI:61655)","ecdysteroid (CHEBI:23897)","3beta-hydroxy steroid (CHEBI:36836)","steroid (CHEBI:35341)","6-oxo steroid (CHEBI:36883)","hexose (CHEBI:18133)","glycoside (CHEBI:24400)","cyclohexenones (CHEBI:48953)","oxanes (CHEBI:46942)","tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","oxacycle (CHEBI:38104)","acetal (CHEBI:59769)","polyol (CHEBI:26191)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","ergostanoid (CHEBI:50403)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","hydroxy steroid (CHEBI:35350)","3-hydroxy steroid (CHEBI:36834)","oxo steroid (CHEBI:35789)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","monosaccharide (CHEBI:35381)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","organic heterocyclic compound (CHEBI:24532)","alcohol (CHEBI:30879)","ether (CHEBI:25698)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Sterol Lipids (ST)","Ergosterols and C24-methyl derivatives (ST0103)"]},"npclassifier":{"isglycoside":true,"class_results":["Ergostane steroids"],"pathway_results":["Terpenoids"],"superclass_results":["Steroids"]}}