{"id":11706,"npaid":"NPA011706","original_name":"Pestalpolyol A","mol_formula":"C28H50O4","mol_weight":"450.7040","exact_mass":"450.3709","inchikey":"RCALENMNSKMKAZ-HYIBZAJVSA-N","smiles":"CC[C@H](C)C[C@H](C)[C@H]([C@@H](C)/C=C(\\C)/[C@H]([C@@H](C)/C=C(\\C)/[C@H]([C@@H](C)/C=C(\\C)/C(=O)CC)O)O)O","cluster_id":3404,"node_id":643,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H50O4/c1-11-17(3)13-19(5)26(30)21(7)15-23(9)28(32)24(10)16-22(8)27(31)20(6)14-18(4)25(29)12-2/h14-17,19-21,24,26-28,30-32H,11-13H2,1-10H3/b18-14+,22-16+,23-15+/t17-,19-,20-,21-,24-,26+,27-,28+/m0/s1","m_plus_h":"451.3782","m_plus_na":"473.3601","origin_reference":{"doi":"10.1055/s-0035-1546257","pmid":26227504,"authors":"Li, Jing; Xie, Jin; Yang, Yin-He; Li, Xiao-Lian; Zeng, Ying; Zhao, Pei-Ji","title":"Pestalpolyols A-D, Cytotoxic Polyketides from Pestalotiopsis spcr013","journal":"Planta Medica","year":2015,"volume":"81","issue":"14","pages":"1285-1289"},"origin_organism":{"id":538,"type":"Fungus","genus":"Pestalotiopsis","species":"sp. cr013","taxon":{"id":1041,"name":"Pestalotiopsis","rank":"genus","taxon_db":"mycobank","external_id":"9272","ncbi_id":37840,"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":1035,"name":"Amphisphaeriales","rank":"order","taxon_db":"mycobank","external_id":"90458","ncbi_id":null},{"id":1036,"name":"Sporocadaceae","rank":"family","taxon_db":"mycobank","external_id":"81408","ncbi_id":1812776}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1055/s-0035-1546257","structure_smiles":"CC[C@H](C)C[C@H](C)[C@H]([C@@H](C)/C=C(\\C)/[C@H]([C@@H](C)/C=C(\\C)/[C@H]([C@@H](C)/C=C(\\C)/C(=O)CC)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014496"}],"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":"[H]\\C(=C(\\C)C(=O)CC)[C@]([H])(C)[C@]([H])(O)C(\\C)=C(/[H])[C@]([H])(C)[C@]([H])(O)C(\\C)=C(/[H])[C@]([H])(C)[C@]([H])(O)[C@@]([H])(C)C[C@@]([H])(C)CC","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=RCALENMNSKMKAZ-HYIBZAJVSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001551","name":"Diterpenoids","chemont_id":"CHEMONTID:0001551","description":"Terpene compounds formed by four isoprene units."},"ancestors":["Acryloyl compounds","Acyclic diterpenoids","Alcohols and polyols","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Alpha-branched alpha,beta-unsaturated ketones","Carbonyl compounds","Chemical entities","Diterpenoids","Enones","Fatty Acyls","Fatty alcohols","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Long-chain fatty alcohols","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Polyols","Prenol lipids","Secondary 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 acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.","substituents":["Acyclic diterpenoid","Long chain fatty alcohol","Fatty alcohol","Fatty acyl","Alpha-branched alpha,beta-unsaturated-ketone","Alpha,beta-unsaturated ketone","Enone","Acryloyl-group","Secondary alcohol","Ketone","Polyol","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Alcohol","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001357","name":"Acyclic diterpenoids","chemont_id":"CHEMONTID:0001357","description":"Diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002951","name":"Long-chain fatty alcohols","chemont_id":"CHEMONTID:0002951","description":"Fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003674","name":"Alpha-branched alpha,beta-unsaturated ketones","chemont_id":"CHEMONTID:0003674","description":"Alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001363","name":"Enones","chemont_id":"CHEMONTID:0001363","description":"Compounds containing the enone functional group, with the structure RC(=O)CR'."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000275","name":"Acryloyl compounds","chemont_id":"CHEMONTID:0000275","description":"Organic compounds containing the acryloyl functional group (which has the core fragment but-3-en-2-one)."},{"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/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"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/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 acyclic compounds","external_descriptors":[],"predicted_chebi_terms":["long-chain fatty alcohol (CHEBI:17135)","enone (CHEBI:51689)","olefinic compound (CHEBI:78840)","secondary alcohol (CHEBI:35681)","ketone (CHEBI:17087)","polyol (CHEBI:26191)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","diterpenoid (CHEBI:23849)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","aliphatic alcohol (CHEBI:2571)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","alpha,beta-unsaturated ketone (CHEBI:51721)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty alcohols (FA05)","Acyclic diterpenoids (PR010401)","Fatty Acyls (FA)","Prenol Lipids (PR)","C20 isoprenoids (diterpenes) (PR0104)"]},"npclassifier":{"isglycoside":false,"class_results":["Open-chain polyketides"],"pathway_results":["Polyketides"],"superclass_results":["Linear polyketides"]}}