{"id":308,"npaid":"NPA000308","original_name":"Fusicoccin Q","mol_formula":"C26H42O9","mol_weight":"498.6130","exact_mass":"498.2829","inchikey":"FWRFNWPJPOPNDJ-OTHDIHEWSA-N","smiles":"C[C@@H]1[C@@H]\\2CC[C@@H](/C2=C/[C@]3([C@H](CC(=C3[C@H]([C@@H]1O)OC4C(C([C@@H]([C@H](O4)CO)O)O)O)C(C)C)O)C)CO","cluster_id":259,"node_id":236,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C26H42O9/c1-11(2)15-7-18(29)26(4)8-16-13(9-27)5-6-14(16)12(3)20(30)24(19(15)26)35-25-23(33)22(32)21(31)17(10-28)34-25/h8,11-14,17-18,20-25,27-33H,5-7,9-10H2,1-4H3/b16-8-/t12-,13-,14+,17-,18+,20-,21-,22?,23?,24-,25?,26+/m1/s1","m_plus_h":"499.2902","m_plus_na":"521.2721","origin_reference":{"doi":"10.1271/bbb.66.2356","pmid":12506972,"authors":"SASSA, Takeshi; TAJIMA, Naoto; SATO, Mitsuyoshi; TAKAHASHI, Ai; KATO, Nobuo","title":"Fusicoccins P and Q, and 3-Epifusicoccins H and Q, New Polar Fusicoccins from Isolate Niigata 2-A of a Peach Fusicoccum Canker Fungus","journal":"Bioscience Biotechnology and Biochemistry","year":2002,"volume":"66","issue":"11","pages":"2356-2361"},"origin_organism":{"id":275,"type":"Fungus","genus":"Phomopsis","species":"amygdali strain Niigata 2-A","taxon":{"id":1716,"name":"Phomopsis","rank":"genus","taxon_db":"mycobank","external_id":"34082","ncbi_id":34399,"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}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1271/bbb.66.2356","structure_smiles":"C[C@@H]1[C@@H]\\2CC[C@@H](/C2=C/[C@]3([C@H](CC(=C3[C@H]([C@@H]1O)OC4C(C([C@@H]([C@H](O4)CO)O)O)O)C(C)C)O)C)CO","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004469"}],"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(C)C1=C2[C@@H](OC3O[C@H](CO)[C@@H](O)C(O)C3O)[C@H](O)[C@H](C)[C@@H]3CC[C@H](CO)\\C3=C\\[C@@]2(C)[C@@H](O)C1","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=FWRFNWPJPOPNDJ-OTHDIHEWSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002049","name":"Terpene glycosides","chemont_id":"CHEMONTID:0002049","description":"Prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone."},"ancestors":["Acetals","Alcohols and polyols","Carbohydrates and carbohydrate conjugates","Chemical entities","Diterpene glycosides","Diterpenoids","Ethers","Fusicoccane diterpenoids","Glycosyl compounds","Hexoses","Hydrocarbon derivatives","Lipids and lipid-like molecules","Monosaccharides","O-glycosyl compounds","Organic compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Polyols","Prenol lipids","Primary alcohols","Secondary alcohols","Terpene glycosides"],"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 diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.","substituents":["Diterpene glycoside","Diterpenoid","Fusicoccane diterpenoid","Hexose monosaccharide","Glycosyl compound","O-glycosyl compound","Monosaccharide","Oxane","Secondary alcohol","Acetal","Organoheterocyclic compound","Oxacycle","Polyol","Organooxygen compound","Primary alcohol","Hydrocarbon derivative","Organic oxygen compound","Alcohol","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001755","name":"Diterpene glycosides","chemont_id":"CHEMONTID:0001755","description":"Diterpenoids in which an isoprene unit is glycosylated."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003547","name":"Fusicoccane diterpenoids","chemont_id":"CHEMONTID:0003547","description":"Diterpenoids with a structure based on a 20-carbon dicyclopenta[a,d]cyclooctane  skeleton  (5->8->5 ring system) known as fusicoccane."},{"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/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/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/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":["diterpenoid (CHEBI:23849)","hexose (CHEBI:18133)","glycoside (CHEBI:24400)","oxanes (CHEBI:46942)","secondary alcohol (CHEBI:35681)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","acetal (CHEBI:59769)","primary alcohol (CHEBI:15734)","organic molecule (CHEBI:72695)","diterpene glycoside (CHEBI:71939)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","monosaccharide (CHEBI:35381)","organic heterocyclic compound (CHEBI:24532)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","ether (CHEBI:25698)","terpene glycoside (CHEBI:61777)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fusicoccane diterpenoids (PR010435)","C20 isoprenoids (diterpenes) (PR0104)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":true,"class_results":["Fusicoccane diterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Diterpenoids"]}}