{"id":11531,"npaid":"NPA011531","original_name":"Cystochromone C","mol_formula":"C28H42O6","mol_weight":"474.6380","exact_mass":"474.2981","inchikey":"YMZCVMCOXRUUOU-UHFFFAOYSA-N","smiles":"CC(=O)CC1=CC(=O)C2=C(O1)C=C(C=C2CCCCCCCCCCCCCC(C)(CO)O)O","cluster_id":511,"node_id":458,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H42O6/c1-21(30)16-24-19-25(32)27-22(17-23(31)18-26(27)34-24)14-12-10-8-6-4-3-5-7-9-11-13-15-28(2,33)20-29/h17-19,29,31,33H,3-16,20H2,1-2H3","m_plus_h":"475.3054","m_plus_na":"497.2873","origin_reference":{"doi":"10.1021/acs.jnatprod.5b00343","pmid":26214047,"authors":"Nadmid, Suvd; Plaza, Alberto; Garcia, Ronald; Müller, Rolf","title":"Cystochromones, Unusual Chromone-Containing Polyketides from the Myxobacterium Cystobacter sp. MCy9104","journal":"Journal of Natural Products","year":2015,"volume":"78","issue":"8","pages":"2023-2028"},"origin_organism":{"id":4314,"type":"Bacterium","genus":"Cystobacter","species":"sp. MCy9104","taxon":{"id":173,"name":"Cystobacter","rank":"genus","taxon_db":"lpsn","external_id":"515459","ncbi_id":42,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":2,"name":"Proteobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1224},{"id":168,"name":"Deltaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":28221},{"id":169,"name":"Myxococcales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":29},{"id":170,"name":"Archangiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":39}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.jnatprod.5b00343","structure_smiles":"CC(=O)CC1=CC(=O)C2=C(O1)C=C(C=C2CCCCCCCCCCCCCC(C)(CO)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014460"}],"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":"CC(=O)Cc1cc(=O)c2c(CCCCCCCCCCCCCC(C)(O)CO)cc(O)cc2o1","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=YMZCVMCOXRUUOU-UHFFFAOYSA-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":["1,2-diols","1-benzopyrans","1-hydroxy-2-unsubstituted benzenoids","Alcohols and polyols","Benzenoids","Benzopyrans","Carbonyl compounds","Chemical entities","Chromones","Fatty Acyls","Fatty alcohols","Heteroaromatic compounds","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Long-chain fatty alcohols","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Polyols","Primary alcohols","Pyranones and derivatives","Pyrans","Tertiary alcohols"],"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 long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.","substituents":["Long chain fatty alcohol","Chromone","Benzopyran","1-benzopyran","1-hydroxy-2-unsubstituted benzenoid","Pyranone","Pyran","Benzenoid","Tertiary alcohol","Heteroaromatic compound","1,2-diol","Ketone","Oxacycle","Organoheterocyclic compound","Primary alcohol","Organooxygen compound","Hydrocarbon derivative","Organic oxide","Carbonyl group","Organic oxygen compound","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002951","name":"Long-chain fatty alcohols","chemont_id":"CHEMONTID:0002951","description":"Fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000144","name":"Chromones","chemont_id":"CHEMONTID:0000144","description":"Compounds containing a benzopyran-4-one moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000481","name":"Pyranones and derivatives","chemont_id":"CHEMONTID:0000481","description":"Compounds containing a pyran ring which bears a ketone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"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/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"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/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/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":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["chromones (CHEBI:23238)","pyranone (CHEBI:37963)","phenols (CHEBI:33853)","tertiary alcohol (CHEBI:26878)","organic aromatic compound (CHEBI:33659)","ketone (CHEBI:17087)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","long-chain fatty alcohol (CHEBI:17135)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","1-benzopyran (CHEBI:38443)","pyrans (CHEBI:26407)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","carbonyl compound (CHEBI:36586)","lipid (CHEBI:18059)","aliphatic alcohol (CHEBI:2571)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty alcohols (FA05)","Benzopyranoids (PK1311)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Chromones"],"pathway_results":["Polyketides"],"superclass_results":["Chromanes"]}}