{"id":26386,"npaid":"NPA026386","original_name":"Chaetominin B","mol_formula":"C13H22O4","mol_weight":"242.3150","exact_mass":"242.1518","inchikey":"KFBPVJSAIYMEDN-FRRDWIJNSA-N","smiles":"CCC=CC=C(CO)[C@@H](O)[C@@H]1CC[C@H](CO)O1","cluster_id":7984,"node_id":5427,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C13H22O4/c1-2-3-4-5-10(8-14)13(16)12-7-6-11(9-15)17-12/h3-5,11-16H,2,6-9H2,1H3/t11-,12+,13-/m1/s1","m_plus_h":"243.1591","m_plus_na":"265.1410","origin_reference":{"doi":"10.1002/cbdv.201900471","pmid":31612620,"authors":"Han, Xiao-Yang; Xie, Yi-Xuan; Wu, Chao-Qun; Ai, Hong-Lian; Lei, Xin-Xiang; Wang, Xiang-Jing","title":"Novel Metabolites from the Endophytic Fungus Chaetomium subaffine L01","journal":"Chemistry and Biodiversity","year":2019,"volume":"16","issue":"12","pages":null},"origin_organism":{"id":9508,"type":"Fungus","genus":"Chaetomium","species":"subaffine L01","taxon":{"id":1058,"name":"Chaetomium","rank":"genus","taxon_db":"mycobank","external_id":"953","ncbi_id":5149,"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":1050,"name":"Sordariales","rank":"order","taxon_db":"mycobank","external_id":"90499","ncbi_id":5139},{"id":1056,"name":"Chaetomiaceae","rank":"family","taxon_db":"mycobank","external_id":"80582","ncbi_id":35718}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/cbdv.201900471","structure_smiles":"CCC=CC=C(CO)[C@@H](O)[C@@H]1CC[C@H](CO)O1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0020696"}],"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":"CCC=CC=C(CO)[C@@H](O)[C@@H]1CC[C@H](CO)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=KFBPVJSAIYMEDN-FRRDWIJNSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001334","name":"Fatty alcohols","chemont_id":"CHEMONTID:0001334","description":"Aliphatic alcohols consisting of a chain of a least six carbon atoms."},"ancestors":["Alcohols and polyols","Chemical entities","Dialkyl ethers","Ethers","Fatty Acyls","Fatty alcohols","Hydrocarbon derivatives","Lipids and lipid-like molecules","Organic compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Primary alcohols","Secondary 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 fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.","substituents":["Fatty alcohol","Tetrahydrofuran","Secondary alcohol","Oxacycle","Organoheterocyclic compound","Ether","Dialkyl ether","Organic oxygen compound","Hydrocarbon derivative","Primary alcohol","Organooxygen compound","Alcohol","Aliphatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001334","name":"Fatty alcohols","chemont_id":"CHEMONTID:0001334","description":"Aliphatic alcohols consisting of a chain of a least six carbon atoms."},"intermediate_nodes":[],"alternative_parents":[{"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/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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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":["oxolanes (CHEBI:26912)","secondary alcohol (CHEBI:35681)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","primary alcohol (CHEBI:15734)","organic molecule (CHEBI:72695)","aliphatic alcohol (CHEBI:2571)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","lipid (CHEBI:18059)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty alcohols (FA05)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Fatty acids"],"superclass_results":[]}}