{"id":21879,"npaid":"NPA021879","original_name":"Disseminin B","mol_formula":"C13H22O4","mol_weight":"242.3150","exact_mass":"242.1518","inchikey":"RLTGJZSHBMKGOY-URASHGAGSA-N","smiles":"C[C@H]1[C@H]2CO[C@@]1(OC[C@@H]2C(=O)[C@@H](C)[C@@H](C)O)C","cluster_id":4073,"node_id":3029,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C13H22O4/c1-7(9(3)14)12(15)11-6-17-13(4)8(2)10(11)5-16-13/h7-11,14H,5-6H2,1-4H3/t7-,8-,9+,10+,11-,13+/m0/s1","m_plus_h":"243.1591","m_plus_na":"265.1410","origin_reference":{"doi":"10.1021/acs.jnatprod.5b00907","pmid":26641923,"authors":"Hwang, In Hyun; Swenson, Dale C.; Gloer, James B.; Wicklow, Donald T.","title":"Disseminins and Spiciferone Analogues: Polyketide-Derived Metabolites from a Fungicolous Isolate of Pestalotiopsis disseminata","journal":"Journal of Natural Products","year":2016,"volume":"79","issue":"3","pages":"523-530"},"origin_organism":{"id":6935,"type":"Fungus","genus":"Pestalotiopsis","species":"disseminata NRRL 62562","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":"10.1021/acs.jnatprod.5b00907","structure_smiles":"C[C@H]1[C@H]2CO[C@@]1(OC[C@@H]2C(=O)[C@@H](C)[C@@H](C)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002943","name":"Dioxepanes","chemont_id":"CHEMONTID:0002943","description":"Compounds containing a dioxepane ring, which is a seven-membered aliphatic saturated ring with two oxygen atoms and five carbon atoms."},"smiles":"C[C@@H](O)[C@H](C)C(=O)[C@H]1CO[C@@]2(C)OC[C@@H]1[C@@H]2C","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=RLTGJZSHBMKGOY-URASHGAGSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002945","name":"1,3-dioxepanes","chemont_id":"CHEMONTID:0002945","description":"Dioxepanes with the two ring oxygen atoms at position 1 and 3, respectively."},"ancestors":["1,3-dioxepanes","Acetals","Alcohols and polyols","Beta-hydroxy ketones","Carbonyl compounds","Chemical entities","Dioxepanes","Ethers","Hydrocarbon derivatives","Ketals","Ketones","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Secondary alcohols","Tetrahydrofurans"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as 1,3-dioxepanes. These are dioxepanes with the two ring oxygen atoms at position 1 and 3, respectively.","substituents":["1,3-dioxepane","Ketal","Beta-hydroxy ketone","Oxane","Tetrahydrofuran","Secondary alcohol","Ketone","Oxacycle","Acetal","Organooxygen compound","Carbonyl group","Organic oxygen compound","Alcohol","Hydrocarbon derivative","Organic oxide","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002945","name":"1,3-dioxepanes","chemont_id":"CHEMONTID:0002945","description":"Dioxepanes with the two ring oxygen atoms at position 1 and 3, respectively."},"intermediate_nodes":[],"alternative_parents":[{"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/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/C0002913","name":"Beta-hydroxy ketones","chemont_id":"CHEMONTID:0002913","description":"Ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group."},{"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/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/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/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":["ketal (CHEBI:59777)","oxanes (CHEBI:46942)","beta-hydroxy ketone (CHEBI:55380)","oxolanes (CHEBI:26912)","secondary alcohol (CHEBI:35681)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","acetal (CHEBI:59769)","organic heterocyclic compound (CHEBI:24532)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":[]}}