{"id":11407,"npaid":"NPA011407","original_name":"Kolokoside D","mol_formula":"C36H58O10","mol_weight":"650.8500","exact_mass":"650.4030","inchikey":"RSMJJPJAEKNFLV-LTKLRBQVSA-N","smiles":"CC(C)[C@H]1COC(=O)[C@@H]2[C@@]1([C@@H](C[C@]3([C@]2(CC=C4[C@@H]3CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)C)O)C","cluster_id":325,"node_id":295,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C36H58O10/c1-17(2)20-16-44-30(43)28-34(6)12-11-18-19(35(34,7)14-24(39)36(20,28)8)9-10-23-32(3,4)29(21(38)13-33(18,23)5)46-31-27(42)26(41)25(40)22(15-37)45-31/h11,17,19-29,31,37-42H,9-10,12-16H2,1-8H3/t19-,20+,21+,22+,23-,24+,25+,26-,27+,28-,29-,31-,33+,34-,35+,36-/m0/s1","m_plus_h":"651.4103","m_plus_na":"673.3922","origin_reference":{"doi":"10.1021/np060546k","pmid":17284074,"authors":"Deyrup, Stephen T.; Gloer, James B.; O'Donnell, Kerry; Wicklow, Donald T.","title":"Kolokosides A-D: Triterpenoid glycosides from a Hawaiian isolate of Xylaria sp","journal":"Journal of Natural Products","year":2007,"volume":"70","issue":"3","pages":"378-382"},"origin_organism":{"id":365,"type":"Fungus","genus":"Xylaria","species":"sp.","taxon":{"id":1016,"name":"Xylaria","rank":"genus","taxon_db":"mycobank","external_id":"5832","ncbi_id":37991,"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":993,"name":"Xylariales","rank":"order","taxon_db":"mycobank","external_id":"90505","ncbi_id":37989},{"id":1005,"name":"Xylariaceae","rank":"family","taxon_db":"mycobank","external_id":"81528","ncbi_id":37990}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np060546k","structure_smiles":"CC(C)[C@H]1COC(=O)[C@@H]2[C@@]1([C@@H](C[C@]3([C@]2(CC=C4[C@@H]3CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)C)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0006887"}],"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":"CC(C)[C@H]1COC(=O)[C@H]2[C@]3(C)CC=C4[C@H](CC[C@H]5C(C)(C)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C[C@]45C)[C@@]3(C)C[C@@H](O)[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=RSMJJPJAEKNFLV-LTKLRBQVSA-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":["12-beta-hydroxysteroids","12-hydroxysteroids","Acetals","Alcohols and polyols","Benzenoids","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Delta valerolactones","Diterpene glycosides","Diterpene lactones","Diterpenoids","Ethers","Glycosyl compounds","Hexoses","Hydrocarbon derivatives","Hydroxysteroids","Lactones","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","Monosaccharides","Naphthalenes","Naphthopyrans","O-glycosyl compounds","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Polyols","Prenol lipids","Primary alcohols","Pyrans","Secondary alcohols","Steroid lactones","Steroidal glycosides","Steroids and steroid derivatives","Terpene glycosides","Terpene lactones"],"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 steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.","substituents":["Diterpene glycoside","Steroidal glycoside","Steroid lactone","Diterpene lactone","Diterpenoid","12-beta-hydroxysteroid","12-hydroxysteroid","Hydroxysteroid","Terpene glycoside","Naphthopyran","Hexose monosaccharide","Glycosyl compound","O-glycosyl compound","Naphthalene","Delta valerolactone","Delta_valerolactone","Pyran","Monosaccharide","Oxane","Cyclic alcohol","Carboxylic acid ester","Lactone","Secondary alcohol","Carboxylic acid derivative","Monocarboxylic acid or derivatives","Polyol","Oxacycle","Organoheterocyclic compound","Acetal","Organic oxygen compound","Alcohol","Organic oxide","Hydrocarbon derivative","Carbonyl group","Organooxygen compound","Primary alcohol","Aliphatic heteropolycyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001755","name":"Diterpene glycosides","chemont_id":"CHEMONTID:0001755","description":"Diterpenoids in which an isoprene unit is glycosylated."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001125","name":"Steroid lactones","chemont_id":"CHEMONTID:0001125","description":"Sterol lipids containing a lactone moiety linked to the steroid skeleton."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001538","name":"Diterpene lactones","chemont_id":"CHEMONTID:0001538","description":"Diterpenoids containing a lactone moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003243","name":"12-beta-hydroxysteroids","chemont_id":"CHEMONTID:0003243","description":"Hydroxysteroids carrying a beta-hydroxyl group at the 12-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001551","name":"Diterpenoids","chemont_id":"CHEMONTID:0001551","description":"Terpene compounds formed by four isoprene units."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001640","name":"Naphthopyrans","chemont_id":"CHEMONTID:0001640","description":"Compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon  made up of two fused benzene rings."},{"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/C0000023","name":"Naphthalenes","chemont_id":"CHEMONTID:0000023","description":"Compounds containing a naphthalene moiety, which consists of two fused benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001244","name":"Delta valerolactones","chemont_id":"CHEMONTID:0001244","description":"Cyclic organic compounds containing an oxan-2- one moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000086","name":"Pyrans","chemont_id":"CHEMONTID:0000086","description":"Compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and  two ring double bonds."},{"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/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/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/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/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/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/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/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/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":["diterpene glycoside (CHEBI:71939)","steroid lactone (CHEBI:26766)","diterpene lactone (CHEBI:49193)","12beta-hydroxy steroid (CHEBI:36847)","diterpenoid (CHEBI:23849)","organic heterotricyclic compound (CHEBI:26979)","organooxygen compound (CHEBI:36963)","hexose (CHEBI:18133)","glycoside (CHEBI:24400)","naphthalenes (CHEBI:25477)","delta-lactone (CHEBI:18946)","pyrans (CHEBI:26407)","oxanes (CHEBI:46942)","secondary alcohol (CHEBI:35681)","carboxylic ester (CHEBI:33308)","organic hydroxy compound (CHEBI:33822)","acetal (CHEBI:59769)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","primary alcohol (CHEBI:15734)","organic molecule (CHEBI:72695)","steroid saponin (CHEBI:61655)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","terpene glycoside (CHEBI:61777)","steroid (CHEBI:35341)","terpene lactone (CHEBI:37668)","hydroxy steroid (CHEBI:35350)","12-hydroxy steroid (CHEBI:36845)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","monosaccharide (CHEBI:35381)","benzenoid aromatic compound (CHEBI:33836)","lactone (CHEBI:25000)","alcohol (CHEBI:30879)","ether (CHEBI:25698)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C20 isoprenoids (diterpenes) (PR0104)","Sterol Lipids (ST)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":true,"class_results":["Fernane and Arborinane triterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Triterpenoids"]}}