{"id":13407,"npaid":"NPA013407","original_name":"Leiwansterol B","mol_formula":"C29H46O4","mol_weight":"458.6830","exact_mass":"458.3396","inchikey":"BIDNVTVZCOKKAF-FAGXQHCLSA-N","smiles":"CC[C@H](/C=C/[C@@H](C)[C@H]1C[C@@H](C2=C3C(=O)C[C@H]4C[C@H](CC[C@@]4([C@]3(CC[C@]12C)O)C)O)O)C(C)C","cluster_id":175,"node_id":163,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C29H46O4/c1-7-19(17(2)3)9-8-18(4)22-16-24(32)25-26-23(31)15-20-14-21(30)10-11-28(20,6)29(26,33)13-12-27(22,25)5/h8-9,17-22,24,30,32-33H,7,10-16H2,1-6H3/b9-8+/t18-,19-,20-,21+,22-,24+,27-,28+,29-/m1/s1","m_plus_h":"459.3469","m_plus_na":"481.3288","origin_reference":{"doi":"10.1080/10286020.2013.874346","pmid":24392639,"authors":"Yan, He; Rong, Xu; Chen, Pi-Ting; Zhang, Xing; Ma, Zhi-Qing","title":"Two new steroids from sclerotia of the fungus Omphalia lapidescens","journal":"Journal of Asian Natural Products Research","year":2014,"volume":"16","issue":"3","pages":"265-270"},"origin_organism":{"id":187,"type":"Fungus","genus":"Omphalia","species":"lapidescens","taxon":{"id":1436,"name":"Omphalia","rank":"genus","taxon_db":"mycobank","external_id":"18148","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":1367,"name":"Agaricales","rank":"order","taxon_db":"mycobank","external_id":"90508","ncbi_id":5338},{"id":1426,"name":"Tricholomataceae","rank":"family","taxon_db":"mycobank","external_id":"80877","ncbi_id":5351}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1080/10286020.2013.874346","structure_smiles":"CC[C@H](/C=C/[C@@H](C)[C@H]1C[C@@H](C2=C3C(=O)C[C@H]4C[C@H](CC[C@@]4([C@]3(CC[C@]12C)O)C)O)O)C(C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"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":"[H]\\C(=C(\\[H])[C@@]([H])(C)[C@@]1([H])C[C@]([H])(O)C2=C3C(=O)C[C@@]4([H])C[C@@]([H])(O)CC[C@]4(C)[C@@]3(O)CC[C@]12C)[C@@]([H])(CC)C(C)C","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=BIDNVTVZCOKKAF-FAGXQHCLSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002031","name":"Stigmastanes and derivatives","chemont_id":"CHEMONTID:0002031","description":"Sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24."},"ancestors":["3-beta-hydroxysteroids","3-hydroxysteroids","7-oxosteroids","Alcohols and polyols","Carbonyl compounds","Chemical entities","Cyclic alcohols and derivatives","Hydrocarbon derivatives","Hydroxysteroids","Ketones","Lipids and lipid-like molecules","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Oxosteroids","Polyols","Prenol lipids","Secondary alcohols","Steroids and steroid derivatives","Stigmastanes and derivatives","Tertiary alcohols","Triterpenoids"],"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 stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.","substituents":["Stigmastane-skeleton","Triterpenoid","3-hydroxysteroid","15-hydroxysteroid","Hydroxysteroid","Oxosteroid","3-beta-hydroxysteroid","7-oxosteroid","Tertiary alcohol","Cyclic alcohol","Secondary alcohol","Ketone","Polyol","Carbonyl group","Organooxygen compound","Organic oxygen compound","Organic oxide","Alcohol","Hydrocarbon derivative","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002031","name":"Stigmastanes and derivatives","chemont_id":"CHEMONTID:0002031","description":"Sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001553","name":"Triterpenoids","chemont_id":"CHEMONTID:0001553","description":"Terpene molecules containing six isoprene units."},{"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/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/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/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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":["triterpenoid (CHEBI:36615)","7-oxo steroid (CHEBI:47789)","3beta-hydroxy steroid (CHEBI:36836)","tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","ketone (CHEBI:17087)","organic hydroxy compound (CHEBI:33822)","polyol (CHEBI:26191)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","steroid (CHEBI:35341)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","oxo steroid (CHEBI:35789)","hydroxy steroid (CHEBI:35350)","3-hydroxy steroid (CHEBI:36834)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","alcohol (CHEBI:30879)","carbonyl compound (CHEBI:36586)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C30 isoprenoids (triterpenes) (PR0106)","Sterol Lipids (ST)","Stigmasterols and C24-ethyl derivatives (ST0104)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Stigmastane steroids"],"pathway_results":["Terpenoids"],"superclass_results":["Steroids"]}}