{"id":3225,"npaid":"NPA003225","original_name":"Hebevinoside II","mol_formula":"C45H72O14","mol_weight":"837.0570","exact_mass":"836.4922","inchikey":"RKJPAJOYCCHXQX-XPJNOHCCSA-N","smiles":"C[C@H](CCC=C(C)C)C1[C@H](C[C@@]2([C@@]1(CC[C@@]3([C@H]2[C@H](C=C4[C@H]3CC[C@@H](C4(C)C)OC5C(C(C(CO5)OC(=O)C)O)O)O)C)C)C)OC6C(C(C(C(O6)COC(=O)C)O)O)O","cluster_id":1822,"node_id":1475,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C45H72O14/c1-22(2)12-11-13-23(3)33-29(57-41-38(53)36(51)34(49)31(58-41)20-54-24(4)46)19-45(10)39-28(48)18-27-26(43(39,8)16-17-44(33,45)9)14-15-32(42(27,6)7)59-40-37(52)35(50)30(21-55-40)56-25(5)47/h12,18,23,26,28-41,48-53H,11,13-17,19-21H2,1-10H3/t23-,26-,28+,29+,30?,31?,32+,33?,34?,35?,36?,37?,38?,39-,40?,41?,43+,44-,45+/m1/s1","m_plus_h":"837.4995","m_plus_na":"859.4814","origin_reference":{"doi":"10.1248/cpb.34.88","pmid":3698144,"authors":"Fujimoto, H; Suzuki, K; Hagiwara, H; Yamazaki, M","title":"New toxic metabolites from a mushroom, Hebeloma vinosophyllum. I. Structures of hebevinosides I, II, III, IV, and V","journal":"Chemical and Pharmaceutical Bulletin","year":1986,"volume":"34","issue":"1","pages":"88"},"origin_organism":{"id":1997,"type":"Fungus","genus":"Hebeloma","species":"vinosophyllum","taxon":{"id":1384,"name":"Hebeloma","rank":"genus","taxon_db":"mycobank","external_id":"17723","ncbi_id":34453,"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":1380,"name":"Strophariaceae","rank":"family","taxon_db":"mycobank","external_id":"81444","ncbi_id":40562}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1248/cpb.34.88","structure_smiles":"C[C@H](CCC=C(C)C)C1[C@H](C[C@@]2([C@@]1(CC[C@@]3([C@H]2[C@H](C=C4[C@H]3CC[C@@H](C4(C)C)OC5C(C(C(CO5)OC(=O)C)O)O)O)C)C)C)OC6C(C(C(C(O6)COC(=O)C)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0021198"}],"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](CCC=C(C)C)C1[C@H](C[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](OC5OCC(OC(C)=O)C(O)C5O)C4(C)C)[C@]3(C)CC[C@]12C)OC1OC(COC(C)=O)C(O)C(O)C1O","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=RKJPAJOYCCHXQX-XPJNOHCCSA-N","subclass":{"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."},"ancestors":["14-alpha-methylsteroids","7-alpha-hydroxysteroids","7-hydroxysteroids","Acetals","Alcohols and polyols","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cucurbitacin glycosides","Cucurbitacins","Delta-5-steroids","Dicarboxylic acids and derivatives","Ethers","Glycosyl compounds","Hydrocarbon derivatives","Hydroxysteroids","Lipids and lipid-like molecules","Monosaccharides","O-glycosyl compounds","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Polyols","Prenol lipids","Secondary alcohols","Steroidal glycosides","Steroidal saponins","Steroids and steroid derivatives","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 cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.","substituents":["Cucurbitacin glycoside skeleton","Cucurbitacin skeleton","Triterpenoid","Hydroxysteroid","14-alpha-methylsteroid","7-alpha-hydroxysteroid","7-hydroxysteroid","Delta-5-steroid","Glycosyl compound","O-glycosyl compound","Dicarboxylic acid or derivatives","Monosaccharide","Oxane","Secondary alcohol","Carboxylic acid ester","Oxacycle","Acetal","Carboxylic acid derivative","Organoheterocyclic compound","Polyol","Alcohol","Hydrocarbon derivative","Organic oxide","Organic oxygen compound","Carbonyl group","Organooxygen compound","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001687","name":"Cucurbitacin glycosides","chemont_id":"CHEMONTID:0001687","description":"Polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002364","name":"Steroidal saponins","chemont_id":"CHEMONTID:0002364","description":"Saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative."}],"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/C0001686","name":"Cucurbitacins","chemont_id":"CHEMONTID:0001686","description":"Polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions."},{"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/C0003239","name":"7-alpha-hydroxysteroids","chemont_id":"CHEMONTID:0003239","description":"Steroids carrying a alpha-hydroxyl group at the 7-position of the steroid backbone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002979","name":"Delta-5-steroids","chemont_id":"CHEMONTID:0002979","description":"Steroids containing a double bond between positions 5 and 6."},{"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/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/C0001540","name":"Monosaccharides","chemont_id":"CHEMONTID:0001540","description":"Compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"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/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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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/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."},{"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":["triterpenoid (CHEBI:36615)","cucurbitacin (CHEBI:16219)","steroid (CHEBI:35341)","7alpha-hydroxy steroid (CHEBI:36843)","glycoside (CHEBI:24400)","oxanes (CHEBI:46942)","monosaccharide (CHEBI:35381)","dicarboxylic acid (CHEBI:35692)","secondary alcohol (CHEBI:35681)","carboxylic ester (CHEBI:33308)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","acetal (CHEBI:59769)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","hydroxy steroid (CHEBI:35350)","7-hydroxy steroid (CHEBI:36844)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","organic heterocyclic compound (CHEBI:24532)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","ether (CHEBI:25698)","steroid saponin (CHEBI:61655)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C30 isoprenoids (triterpenes) (PR0106)","Cholesterol and derivatives (ST0101)","Sterol Lipids (ST)","Dicarboxylic acids (FA0117)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":true,"class_results":["Cucurbitane triterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Triterpenoids"]}}