{"id":5211,"npaid":"NPA005211","original_name":"Eringiacetal A","mol_formula":"C29H44O4","mol_weight":"456.6670","exact_mass":"456.3240","inchikey":"AILAUDQCPFZJDH-DVFXPGKDSA-N","smiles":"C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2=C3[C@@]4(C5O[C@@]3(CC[C@]12C)[C@]6(CC[C@@H](C[C@]6(O5)O4)O)C)C","cluster_id":2592,"node_id":163,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C29H44O4/c1-17(2)18(3)8-9-19(4)21-10-11-22-23-27(7)24-31-28(23,15-14-25(21,22)5)26(6)13-12-20(30)16-29(26,32-24)33-27/h8-9,17-21,24,30H,10-16H2,1-7H3/b9-8+/t18-,19+,20-,21+,24?,25+,26+,27+,28+,29-/m0/s1","m_plus_h":"457.3313","m_plus_na":"479.3132","origin_reference":{"doi":"10.1002/ejoc.201500382","pmid":null,"authors":"Kikuchi, Takashi; Masumoto, Yuki; In, Yasuko; Tomoo, Koji; Yamada, Takeshi; Tanaka, Reiko","title":"Eringiacetal A, 5,6-seco-(5S,6R,7R,9S)-5,6:5,7:6,9-Triepoxyergosta-8(14),22-diene-3β,7β-diol, an Unusual Ergostane Sterol from the Fruiting Bodies of Pleurotus eryngii","journal":"Journal of Organic Chemistry","year":2015,"volume":"2015","issue":"21","pages":"4645-4649"},"origin_organism":{"id":189,"type":"Fungus","genus":"Pleurotus","species":"eryngii","taxon":{"id":1467,"name":"Pleurotus","rank":"genus","taxon_db":"mycobank","external_id":"18308","ncbi_id":5320,"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":1365,"name":"Basidiomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90050","ncbi_id":5204},{"id":1366,"name":"Agaricomycetes","rank":"class","taxon_db":"mycobank","external_id":"501297","ncbi_id":155619},{"id":1367,"name":"Agaricales","rank":"order","taxon_db":"mycobank","external_id":"90508","ncbi_id":5338},{"id":1465,"name":"Pleurotaceae","rank":"family","taxon_db":"mycobank","external_id":"81191","ncbi_id":104366}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/ejoc.201500382","structure_smiles":"C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2=C3[C@@]4(C5O[C@@]3(CC[C@]12C)[C@]6(CC[C@@H](C[C@]6(O5)O4)O)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0245937"}],"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(\\[H])[C@@]([H])(C)[C@@]1([H])CCC2=C3[C@@]4(C)O[C@@]56C[C@@]([H])(O)CC[C@]5(C)[C@]3(CC[C@]12C)OC4([H])O6)[C@]([H])(C)C(C)C","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=AILAUDQCPFZJDH-DVFXPGKDSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},"ancestors":["1,3-dioxanes","1,3-dioxolanes","1,4-dioxepanes","Acetals","Alcohols and polyols","Chemical entities","Cyclic alcohols and derivatives","Dioxanes","Dioxepanes","Dioxolanes","Ethers","Hydrocarbon derivatives","Ketals","Lipids and lipid-like molecules","Organic compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Oxepanes","Prenol lipids","Secondary alcohols","Sesquiterpenoids","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 sesquiterpenoids. These are terpenes with three consecutive isoprene units.","substituents":["Sesquiterpenoid","Ketal","Oxepane","Dioxepane","1,4-dioxepane","Oxane","Meta-dioxane","Tetrahydrofuran","Cyclic alcohol","Meta-dioxolane","Secondary alcohol","Oxacycle","Organoheterocyclic compound","Acetal","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Alcohol","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},"intermediate_nodes":[],"alternative_parents":[{"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/C0004472","name":"Ketals","chemont_id":"CHEMONTID:0004472","description":"Acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002946","name":"1,4-dioxepanes","chemont_id":"CHEMONTID:0002946","description":"Dioxepanes with the two ring oxygen atoms at position 1 and 4, respectively."},{"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/C0001314","name":"1,3-dioxanes","chemont_id":"CHEMONTID:0001314","description":"Organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3."},{"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/C0001316","name":"1,3-dioxolanes","chemont_id":"CHEMONTID:0001316","description":"Organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3."},{"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/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/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":["oxacycle (CHEBI:38104)","ketal (CHEBI:59777)","oxanes (CHEBI:46942)","dioxanes (CHEBI:46926)","oxolanes (CHEBI:26912)","dioxolane (CHEBI:39430)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","organic molecule (CHEBI:72695)","sesquiterpenoid (CHEBI:26658)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","acetal (CHEBI:59769)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C15 isoprenoids (sesquiterpenes) (PR0103)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Ergostane steroids"],"pathway_results":["Terpenoids"],"superclass_results":["Steroids"]}}