{"id":13305,"npaid":"NPA013305","original_name":"methyl 7alpha-acetoxydeacetylbotryoloate","mol_formula":"C18H30O7","mol_weight":"358.4310","exact_mass":"358.1992","inchikey":"LKOUBWVSURQBDA-WTXGEHBBSA-N","smiles":"C[C@@H]1C[C@@H]([C@@H]2[C@]([C@H]1C(=O)OC)([C@@]([C@@H](C2(C)C)OC(=O)C)(C)CO)O)O","cluster_id":4888,"node_id":52,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C18H30O7/c1-9-7-11(21)13-16(3,4)15(25-10(2)20)17(5,8-19)18(13,23)12(9)14(22)24-6/h9,11-13,15,19,21,23H,7-8H2,1-6H3/t9-,11+,12-,13+,15-,17+,18-/m1/s1","m_plus_h":"359.2065","m_plus_na":"381.1884","origin_reference":{"doi":"10.1038/ja.2008.74","pmid":19160523,"authors":"Qin, Xiang-Dong; Shao, Hong-Jun; Dong, Ze-Jun; Liu, Ji-Kai","title":"Six New Induced Sesquiterpenes from the Cultures of Ascomycete Daldinia concentrica","journal":"Journal of Antibiotics","year":2008,"volume":"61","issue":"9","pages":"556-562"},"origin_organism":{"id":62,"type":"Fungus","genus":"Daldinia","species":"concentrica","taxon":{"id":996,"name":"Daldinia","rank":"genus","taxon_db":"mycobank","external_id":"1408","ncbi_id":42360,"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":994,"name":"Hypoxylaceae","rank":"family","taxon_db":"mycobank","external_id":"81885","ncbi_id":2033035}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/ja.2008.74","structure_smiles":"C[C@@H]1C[C@@H]([C@@H]2[C@]([C@H]1C(=O)OC)([C@@]([C@@H](C2(C)C)OC(=O)C)(C)CO)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0008220"}],"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":"COC(=O)[C@H]1[C@H](C)C[C@H](O)[C@H]2C(C)(C)[C@@H](OC(C)=O)[C@](C)(CO)[C@@]12O","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=LKOUBWVSURQBDA-WTXGEHBBSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001549","name":"Monoterpenoids","chemont_id":"CHEMONTID:0001549","description":"Compounds containing a chain of two isoprene units."},"ancestors":["Alcohols and polyols","Bicyclic monoterpenoids","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Dicarboxylic acids and derivatives","Hydrocarbon derivatives","Iridoids and derivatives","Lipids and lipid-like molecules","Methyl esters","Monoterpenoids","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Prenol lipids","Primary alcohols","Secondary alcohols","Tertiary alcohols"],"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 iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open.","substituents":["Bicyclic monoterpenoid","11-noriridane monoterpenoid","Dicarboxylic acid or derivatives","Cyclic alcohol","Tertiary alcohol","Methyl ester","Carboxylic acid ester","Secondary alcohol","Carboxylic acid derivative","Primary alcohol","Organooxygen compound","Hydrocarbon derivative","Organic oxide","Alcohol","Carbonyl group","Organic oxygen compound","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001565","name":"Iridoids and derivatives","chemont_id":"CHEMONTID:0001565","description":"Monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001564","name":"Bicyclic monoterpenoids","chemont_id":"CHEMONTID:0001564","description":"Monoterpenoids containing exactly 2 rings, which are fused to each other."},{"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/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/C0003416","name":"Methyl esters","chemont_id":"CHEMONTID:0003416","description":"Organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group."},{"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/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 homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["monoterpenoid (CHEBI:25409)","dicarboxylic acid (CHEBI:35692)","tertiary alcohol (CHEBI:26878)","carboxylic ester (CHEBI:33308)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","iridoid monoterpenoid (CHEBI:50563)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Bicyclic monoterpenoids (PR010212)","Dicarboxylic acids (FA0117)","Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids (PR010207)","Prenol Lipids (PR)","C10 isoprenoids (monoterpenes) (PR0102)"]},"npclassifier":{"isglycoside":false,"class_results":["Botryane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}