{"id":18549,"npaid":"NPA018549","original_name":"2beta-Methoxy-3a,9a-dihydroxyergosta-7,22","mol_formula":"C29H48O3","mol_weight":"444.7000","exact_mass":"444.3603","inchikey":"AQPFYTGLRKZIIW-DJNFYPBISA-N","smiles":"C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2[C@@]1(CC[C@]3(C2=CCC4[C@@]3(C[C@@H]([C@H](C4)O)OC)C)O)C","cluster_id":69,"node_id":64,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C29H48O3/c1-18(2)19(3)8-9-20(4)22-12-13-23-24-11-10-21-16-25(30)26(32-7)17-28(21,6)29(24,31)15-14-27(22,23)5/h8-9,11,18-23,25-26,30-31H,10,12-17H2,1-7H3/b9-8+/t19-,20+,21?,22+,23?,25-,26-,27+,28-,29+/m0/s1","m_plus_h":"445.3676","m_plus_na":"467.3495","origin_reference":{"doi":"10.1016/0031-9422(93)85177-s","pmid":null,"authors":"Chun-Nan, Lin; Shih-Hsieh, Kuo; Shen-Jeu, Won","title":"Steroids of formosan Ganoderma amboinense","journal":"Phytochemistry","year":1993,"volume":"32","issue":"6","pages":"1549-1551"},"origin_organism":{"id":2695,"type":"Fungus","genus":"Ganoderma","species":"amboinense","taxon":{"id":1515,"name":"Ganoderma","rank":"genus","taxon_db":"mycobank","external_id":"17639","ncbi_id":5314,"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":"10.1016/0031-9422(93)85177-s","structure_smiles":"C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2[C@@]1(CC[C@]3(C2=CCC4[C@@]3(C[C@@H]([C@H](C4)O)OC)C)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0143671"}],"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":"CO[C@H]1C[C@@]2(C)C(CC=C3C4CC[C@H]([C@H](C)\\C=C\\[C@H](C)C(C)C)[C@@]4(C)CC[C@]23O)C[C@@H]1O","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=AQPFYTGLRKZIIW-DJNFYPBISA-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-alpha-hydroxysteroids","3-hydroxy delta-7-steroids","3-hydroxysteroids","Alcohols and polyols","Chemical entities","Cyclic alcohols and derivatives","Delta-7-steroids","Dialkyl ethers","Ergostane steroids","Ergosterols and derivatives","Ethers","Hydrocarbon derivatives","Hydroxysteroids","Lipids and lipid-like molecules","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Secondary alcohols","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","3-hydroxy-delta-7-steroid","3-hydroxysteroid","3-alpha-hydroxysteroid","Hydroxysteroid","Delta-7-steroid","Cyclic alcohol","Tertiary alcohol","Secondary alcohol","Dialkyl ether","Ether","Hydrocarbon derivative","Organic oxygen compound","Alcohol","Organooxygen compound","Aliphatic homopolycyclic 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/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/C0003232","name":"3-alpha-hydroxysteroids","chemont_id":"CHEMONTID:0003232","description":"Steroids carrying a alpha-hydroxyl group at the 3-position of the steroid backbone."},{"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/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/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"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 (CHEBI:35341)","3alpha-hydroxy steroid (CHEBI:36835)","tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","ether (CHEBI:25698)","organic molecule (CHEBI:72695)","ergostanoid (CHEBI:50403)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","hydroxy steroid (CHEBI:35350)","3-hydroxy steroid (CHEBI:36834)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Sterol Lipids (ST)","Ergosterols and C24-methyl derivatives (ST0103)"]},"npclassifier":{"isglycoside":false,"class_results":["Cholestane steroids","Ergostane steroids"],"pathway_results":["Terpenoids"],"superclass_results":["Steroids"]}}