{"id":26768,"npaid":"NPA026768","original_name":"Fumihopaside A","mol_formula":"C36H60O10","mol_weight":"652.8660","exact_mass":"652.4186","inchikey":"BSLRSZZCUIZWND-YDEHQZECSA-N","smiles":"C[C@@](O)(C(=O)O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](O)[C@](C)(CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3CC[C@]21C","cluster_id":8094,"node_id":5430,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C36H60O10/c1-31-13-9-20(36(6,44)30(42)43)19(31)10-15-34(4)23(31)7-8-24-32(2)14-12-25(38)33(3,22(32)11-16-35(24,34)5)18-45-29-28(41)27(40)26(39)21(17-37)46-29/h19-29,37-41,44H,7-18H2,1-6H3,(H,42,43)/t19-,20-,21+,22+,23+,24+,25-,26+,27-,28+,29-,31-,32-,33+,34+,35+,36-/m0/s1","m_plus_h":"653.4259","m_plus_na":"675.4078","origin_reference":{"doi":"10.1021/acs.orglett.9b00984","pmid":30977375,"authors":"Ma, Ke; Zhang, Peng; Tao, Qiaoqiao; Keller, Nancy P.; Yang, Yanlong; Yin, Wen-Bing; Liu, Hongwei","title":"Characterization and Biosynthesis of a Rare Fungal Hopane-Type Triterpenoid Glycoside Involved in the Antistress Property of Aspergillus fumigatus","journal":"Organic Letters","year":2019,"volume":"21","issue":"9","pages":"3252-3256"},"origin_organism":{"id":34,"type":"Fungus","genus":"Aspergillus","species":"fumigatus","taxon":{"id":1237,"name":"Aspergillus","rank":"genus","taxon_db":"mycobank","external_id":"7248","ncbi_id":5052,"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":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.orglett.9b00984","structure_smiles":"C[C@@](O)(C(=O)O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](O)[C@](C)(CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3CC[C@]21C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002173"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000850472%NCGC00380940-01_C36H60O10_%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000850474%NCGC00380940-01_C36H60O10_%1"},{"external_db_name":"npmrd","external_db_code":"NP0019505"}],"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":"C[C@](O)([C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](O)[C@](C)(CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3CC[C@@]12C)C(O)=O","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=BSLRSZZCUIZWND-YDEHQZECSA-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","Alpha hydroxy acids and derivatives","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Ethers","Glycosyl compounds","Hexoses","Hopanoids","Hydrocarbon derivatives","Hydroxy acids and derivatives","Hydroxysteroids","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","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","Primary alcohols","Secondary alcohols","Steroid acids","Steroids and steroid derivatives","Terpene glycosides","Tertiary alcohols","Triterpene glycosides","Triterpene saponins","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 triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane,  lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.","substituents":["Triterpene saponin","Triterpenoid","Hopane-skeleton","20-hydroxysteroid","Steroid acid","Hydroxysteroid","Steroid","Hexose monosaccharide","O-glycosyl compound","Glycosyl compound","Oxane","Monosaccharide","Hydroxy acid","Alpha-hydroxy acid","Tertiary alcohol","Cyclic alcohol","Secondary alcohol","Oxacycle","Organoheterocyclic compound","Polyol","Monocarboxylic acid or derivatives","Carboxylic acid","Carboxylic acid derivative","Acetal","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Primary alcohol","Organooxygen compound","Carbonyl group","Alcohol","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002358","name":"Triterpene saponins","chemont_id":"CHEMONTID:0002358","description":"Glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane,  lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001580","name":"Triterpene glycosides","chemont_id":"CHEMONTID:0001580","description":"Triterpenoids in which an isoprene unit is glycosylated."}],"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/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)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003364","name":"Steroid acids","chemont_id":"CHEMONTID:0003364","description":"Compounds containing a carboxyl group attached to a steroid backbone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001295","name":"Hydroxysteroids","chemont_id":"CHEMONTID:0001295","description":"Compounds containing an steroid backbone, with at least one hydrogen substituted by a hydroxyl group."},{"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/C0001359","name":"Alpha hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001359","description":"Organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon."},{"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/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/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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/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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["triterpenoid (CHEBI:36615)","hopanoid (CHEBI:51963)","steroid acid (CHEBI:47891)","hydroxy steroid (CHEBI:35350)","hexose (CHEBI:18133)","glycoside (CHEBI:24400)","oxanes (CHEBI:46942)","hydroxy monocarboxylic acid (CHEBI:35868)","tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","acetal (CHEBI:59769)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","triterpenoid saponin (CHEBI:61778)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","steroid (CHEBI:35341)","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)","hydroxy carboxylic acid (CHEBI:24669)","alcohol (CHEBI:30879)","ether (CHEBI:25698)","terpene glycoside (CHEBI:61777)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C30 isoprenoids (triterpenes) (PR0106)","Hopanoids (PR04)","Sterol Lipids (ST)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":true,"class_results":["Hopane and Moretane triterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Triterpenoids"]}}