{"id":25958,"npaid":"NPA025958","original_name":"Mangiterpene B","mol_formula":"C22H30O6","mol_weight":"390.4760","exact_mass":"390.2042","inchikey":"IKQAEOLMNHBXGS-INBJPEEBSA-N","smiles":"CC(C)=C[C@H]1O[C@@]2(O)[C@@H]3C[C@@](O)(CO3)C(=O)[C@]23C[C@H]2C(=C(C)[C@H]13)CC[C@@]2(C)O","cluster_id":7845,"node_id":5342,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H30O6/c1-11(2)7-15-17-12(3)13-5-6-19(4,24)14(13)8-21(17)18(23)20(25)9-16(27-10-20)22(21,26)28-15/h7,14-17,24-26H,5-6,8-10H2,1-4H3/t14-,15+,16-,17+,19+,20+,21+,22-/m0/s1","m_plus_h":"391.2115","m_plus_na":"413.1934","origin_reference":{"doi":"10.1016/j.phytochem.2019.05.018","pmid":31185420,"authors":"Chen, Keliang; Chen, Chunmei; Guo, Jieru; Sun, Weiguang; Liu, Junjun; Yang, Jing; Liu, Xiulan; Wang, Jianping; Luo, Zengwei; Zhu, Hucheng; Zhang, Yonghui","title":"Mangiterpenes A–C and 2′,3′-seco-manginoid C, four sesquiterpene/monoterpene–shikimate–conjugated spirocyclic meroterpenoids from Guignardia mangiferae","journal":"Phytochemistry","year":2019,"volume":"164","issue":null,"pages":"236-242"},"origin_organism":{"id":633,"type":"Fungus","genus":"Guignardia","species":"mangiferae","taxon":{"id":754,"name":"Guignardia","rank":"genus","taxon_db":"mycobank","external_id":"2147","ncbi_id":55180,"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":618,"name":"Dothideomycetes","rank":"class","taxon_db":"mycobank","external_id":"501481","ncbi_id":147541},{"id":748,"name":"Botryosphaeriales","rank":"order","taxon_db":"mycobank","external_id":"501513","ncbi_id":451869},{"id":749,"name":"Botryosphaeriaceae","rank":"family","taxon_db":"mycobank","external_id":"80530","ncbi_id":45131}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.phytochem.2019.05.018","structure_smiles":"CC(C)=C[C@H]1O[C@@]2(O)[C@@H]3C[C@@](O)(CO3)C(=O)[C@]23C[C@H]2C(=C(C)[C@H]13)CC[C@@]2(C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0019908"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003909","name":"Fatty Acyls","chemont_id":"CHEMONTID:0003909","description":"Organic molecules synthesized by chain elongation of an acetyl-CoA primer with malonyl-CoA (or methylmalonyl-CoA) groups that might contain a cyclic functionality and/or are substituted with heteroatoms."},"smiles":"CC(C)=C[C@H]1O[C@@]2(O)[C@@H]3C[C@@](O)(CO3)C(=O)[C@]22C[C@H]3C(CC[C@@]3(C)O)=C(C)[C@H]12","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=IKQAEOLMNHBXGS-INBJPEEBSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000513","name":"Eicosanoids","chemont_id":"CHEMONTID:0000513","description":"Unsaturated C20 fatty acids or skeletally related compounds. These include prostaglandins, thromboxanes, leukotrienes and other oxygenated derivatives, which are produced primarily by three classes of enzymes, cyclooxygenases (COX-1 and COX-2), lipoxygenases (LOX) and cytochrome P450 mono-oxygenases."},"ancestors":["Alcohols and polyols","Carbonyl compounds","Chemical entities","Cyclic alcohols and derivatives","Dialkyl ethers","Eicosanoids","Ethers","Fatty Acyls","Hemiacetals","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxepanes","Polyols","Prenol lipids","Prostaglandins and related compounds","Sesquiterpenoids","Tertiary alcohols","Tetrahydrofurans"],"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 prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.","substituents":["Prostaglandin skeleton","Sesquiterpenoid","Oxepane","Tetrahydrofuran","Tertiary alcohol","Cyclic alcohol","Ketone","Hemiacetal","Oxacycle","Organoheterocyclic compound","Polyol","Ether","Dialkyl ether","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Alcohol","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000514","name":"Prostaglandins and related compounds","chemont_id":"CHEMONTID:0000514","description":"Unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001729","name":"Oxepanes","chemont_id":"CHEMONTID:0001729","description":"Compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002648","name":"Tetrahydrofurans","chemont_id":"CHEMONTID:0002648","description":"Heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen."},{"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/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/C0001092","name":"Hemiacetals","chemont_id":"CHEMONTID:0001092","description":"Compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen )."},{"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/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl 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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["sesquiterpenoid (CHEBI:26658)","oxacycle (CHEBI:38104)","oxolanes (CHEBI:26912)","tertiary alcohol (CHEBI:26878)","ketone (CHEBI:17087)","hemiacetal (CHEBI:5653)","organic hydroxy compound (CHEBI:33822)","polyol (CHEBI:26191)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","prostanoid (CHEBI:26347)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","alcohol (CHEBI:30879)","carbonyl compound (CHEBI:36586)","icosanoid (CHEBI:23899)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C15 isoprenoids (sesquiterpenes) (PR0103)","Prostaglandins (FA0301)","Prenol Lipids (PR)","Fatty Acyls (FA)","Eicosanoids (FA03)"]},"npclassifier":{"isglycoside":true,"class_results":[],"pathway_results":["Terpenoids"],"superclass_results":["Diterpenoids"]}}