{"id":8170,"npaid":"NPA008170","original_name":"3-Acetoxydustanin","mol_formula":"C32H54O4","mol_weight":"502.7800","exact_mass":"502.4022","inchikey":"YVAGCSJSVHJSNX-CSTUNLOWSA-N","smiles":"CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@H]5C[C@@H]([C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)O)C(C)(C)O)C)C","cluster_id":527,"node_id":163,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C32H54O4/c1-19(33)36-26-14-16-30(7)22(27(26,2)3)13-17-31(8)23(30)10-11-24-29(6)15-12-20(28(4,5)35)21(29)18-25(34)32(24,31)9/h20-26,34-35H,10-18H2,1-9H3/t20-,21-,22-,23+,24+,25-,26-,29-,30-,31+,32-/m0/s1","m_plus_h":"503.4095","m_plus_na":"525.3914","origin_reference":{"doi":"10.1055/s-2001-11997","pmid":11345704,"authors":"Boonphong, Surat; Kittakoop, Prasat; Isaka, Masahiko; Palittapongarnpim, Prasit; Jaturapat, Amonlaya; Danwisetkanjana, Kannawat; Tanticharoen, Morakot; Thebtaranonth, Yodhathai","title":"A New Antimycobacterial, 3β-Acetoxy-15α,22-dihydroxyhopane, from the Insect Pathogenic Fungus Aschersonia tubulata","journal":"Planta Medica","year":2001,"volume":"67","issue":"3","pages":"279-281"},"origin_organism":{"id":3589,"type":"Fungus","genus":"Aschersonia","species":"tubulata","taxon":{"id":939,"name":"Aschersonia","rank":"genus","taxon_db":"mycobank","external_id":"7236","ncbi_id":100986,"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":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":899,"name":"Hypocreales","rank":"order","taxon_db":"mycobank","external_id":"90477","ncbi_id":5125},{"id":938,"name":"Clavicipitaceae","rank":"family","taxon_db":"mycobank","external_id":"82061","ncbi_id":34397}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1055/s-2001-11997","structure_smiles":"CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@H]5C[C@@H]([C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)O)C(C)(C)O)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003662"}],"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(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@@H]([C@@H]4C[C@H](O)[C@@]32C)C(C)(C)O)C1(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=YVAGCSJSVHJSNX-CSTUNLOWSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001823","name":"Hopanoids","chemont_id":"CHEMONTID:0001823","description":"Terpenoids containing hopane skeleton(A'-Neogammacerane), a pentacyclic structure with four cyclohexane rings and one cyclopentane ring (and often, a side chain emerging from C30)."},"ancestors":["11-beta-hydroxysteroids","11-hydroxysteroids","Alcohols and polyols","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Hopanoids","Hydrocarbon derivatives","Hydroxysteroids","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Prenol lipids","Secondary alcohols","Steroids and steroid 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 hopanoids. These are terpenoids containing hopane skeleton(A'-Neogammacerane), a pentacyclic structure with four cyclohexane rings and one cyclopentane ring (and often, a side chain emerging from C30).","substituents":["Hopane-skeleton","Triterpenoid","20-hydroxysteroid","Hydroxysteroid","11-hydroxysteroid","11-beta-hydroxysteroid","Steroid","Cyclic alcohol","Tertiary alcohol","Carboxylic acid ester","Secondary alcohol","Monocarboxylic acid or derivatives","Carboxylic acid derivative","Organooxygen compound","Hydrocarbon derivative","Organic oxide","Organic oxygen compound","Alcohol","Carbonyl group","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001823","name":"Hopanoids","chemont_id":"CHEMONTID:0001823","description":"Terpenoids containing hopane skeleton(A'-Neogammacerane), a pentacyclic structure with four cyclohexane rings and one cyclopentane ring (and often, a side chain emerging from C30)."},"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/C0003227","name":"11-beta-hydroxysteroids","chemont_id":"CHEMONTID:0003227","description":"Hydroxysteroids carrying a beta-hydroxyl group at the 11-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/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/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester 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/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/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aliphatic homopolycyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:69636","annotations":["acetate ester","diol","hopanoid","pentacyclic triterpenoid"]}],"predicted_chebi_terms":["triterpenoid (CHEBI:36615)","11beta-hydroxy steroid (CHEBI:35346)","tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","carboxylic ester (CHEBI:33308)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","hopanoid (CHEBI:51963)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","steroid (CHEBI:35341)","hydroxy steroid (CHEBI:35350)","11-hydroxy steroid (CHEBI:36841)","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":["C30 isoprenoids (triterpenes) (PR0106)","Sterol Lipids (ST)","Hopanoids (PR04)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Hopane and Moretane triterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Triterpenoids"]}}