{"id":6526,"npaid":"NPA006526","original_name":"Sargassopenilline G","mol_formula":"C18H24O8","mol_weight":"368.3820","exact_mass":"368.1471","inchikey":"YSZSEYNPMYSAEI-MHUIHPTQSA-N","smiles":"C[C@H]1CC[C@@H]([C@]2(O1)[C@@H](C3=C(CO2)[C@@](C(=O)C3)(C)O)OC(=O)C)OC(=O)C","cluster_id":2074,"node_id":1660,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C18H24O8/c1-9-5-6-15(24-10(2)19)18(26-9)16(25-11(3)20)12-7-14(21)17(4,22)13(12)8-23-18/h9,15-16,22H,5-8H2,1-4H3/t9-,15-,16+,17+,18-/m0/s1","m_plus_h":"369.1544","m_plus_na":"391.1363","origin_reference":{"doi":"10.3390/md12125930","pmid":25501795,"authors":"Zhuravleva, Olesya I.; Sobolevskaya, Maria P.; Afiyatullov, Shamil Sh; Kirichuk, Natalya N.; Denisenko, Vladimir A.; Dmitrenok, Pavel S.; Yurchenko, Ekaterina A.; Dyshlovoy, Sergey A.","title":"Sargassopenillines A-G, 6,6-spiroketals from the alga-derived fungi penicillium thomii and penicillium lividum","journal":"Marine Drugs","year":2014,"volume":"12","issue":"12","pages":"5930-5943"},"origin_organism":{"id":1690,"type":"Fungus","genus":"Penicillium","species":"thomii KMM 4645","taxon":{"id":1239,"name":"Penicillium","rank":"genus","taxon_db":"mycobank","external_id":"9257","ncbi_id":5073,"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":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.3390/md12125930","structure_smiles":"C[C@H]1CC[C@@H]([C@]2(O1)[C@@H](C3=C(CO2)[C@@](C(=O)C3)(C)O)OC(=O)C)OC(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0013579"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},"smiles":"[H][C@]1(C)CC[C@]([H])(OC(C)=O)[C@]2(OCC3=C(CC(=O)[C@]3(C)O)[C@@]2([H])OC(C)=O)O1","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=YSZSEYNPMYSAEI-MHUIHPTQSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000254","name":"Ethers","chemont_id":"CHEMONTID:0000254","description":"Compounds bearing an ether group with the formula Compounds ROR (R not H)."},"ancestors":["Acetals","Acyloins","Alcohols and polyols","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Dicarboxylic acids and derivatives","Ethers","Hydrocarbon derivatives","Ketals","Ketones","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Pyrans","Tertiary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004603","name":"Organic oxygen compounds","chemont_id":"CHEMONTID:0004603","description":"Organic compounds that contain one or more oxygen atoms."},"description":"This compound belongs to the class of organic compounds known as ketals. These are 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.","substituents":["Ketal","Pyran","Oxane","Dicarboxylic acid or derivatives","Acyloin","Tertiary alcohol","Cyclic ketone","Ketone","Carboxylic acid ester","Oxacycle","Organoheterocyclic compound","Carboxylic acid derivative","Organic oxide","Hydrocarbon derivative","Carbonyl group","Alcohol","Aliphatic heteropolycyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000086","name":"Pyrans","chemont_id":"CHEMONTID:0000086","description":"Compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and  two ring double bonds."},{"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/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/C0002088","name":"Acyloins","chemont_id":"CHEMONTID:0002088","description":"Organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl 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/C0003487","name":"Cyclic ketones","chemont_id":"CHEMONTID:0003487","description":"Organic compounds containing a ketone that is conjugated to a cyclic moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester 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/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":["pyrans (CHEBI:26407)","oxanes (CHEBI:46942)","dicarboxylic acid (CHEBI:35692)","ketone (CHEBI:17087)","organic hydroxy compound (CHEBI:33822)","tertiary alcohol (CHEBI:26878)","cyclic ketone (CHEBI:3992)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","ketal (CHEBI:59777)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","ether (CHEBI:25698)","acetal (CHEBI:59769)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Polyketides","Terpenoids"],"superclass_results":[]}}