{"id":11652,"npaid":"NPA011652","original_name":"Penicillar E","mol_formula":"C11H18O3","mol_weight":"198.2620","exact_mass":"198.1256","inchikey":"LGVYGWVIDSBECZ-QDTFPYKTSA-N","smiles":"CCC[C@]1(CO[C@@H]([C@H]1O)/C=C/C=C)O","cluster_id":4480,"node_id":3282,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C11H18O3/c1-3-5-6-9-10(12)11(13,7-4-2)8-14-9/h3,5-6,9-10,12-13H,1,4,7-8H2,2H3/b6-5+/t9-,10-,11-/m1/s1","m_plus_h":"199.1329","m_plus_na":"221.1148","origin_reference":{"doi":"10.1016/j.phytol.2016.07.014","pmid":25904163,"authors":"Kong, Fan Dong; Zhou, Li Man; Ma, Qing Yun; Huang, Sheng Zhuo; Wang, Pei; Dai, Hao-Fu; Zhao, You-Xing","title":"Penicillars A-E from the marine animal endogenic fungus Penicillium sp. SCS-KFD08","journal":"Phytochemistry Letters","year":2016,"volume":"17","issue":null,"pages":"59-63"},"origin_organism":{"id":287,"type":"Fungus","genus":"Penicillium","species":"sp. 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These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.","substituents":["Tetrahydrofuran","Tertiary alcohol","Secondary alcohol","1,2-diol","Oxacycle","Ether","Dialkyl ether","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Alcohol","Aliphatic heteromonocyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"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/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/C0002467","name":"1,2-diols","chemont_id":"CHEMONTID:0002467","description":"Polyols containing an alcohol group at two adjacent positions."},{"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/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 heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","organic molecule (CHEBI:72695)","oxolanes (CHEBI:26912)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic heterocyclic compound (CHEBI:24532)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Fatty acids"],"superclass_results":[]}}