{"id":32237,"npaid":"NPA032237","original_name":"Anaenoic acid","mol_formula":"C22H32O7","mol_weight":"408.4910","exact_mass":"408.2148","inchikey":"TYXOAKSZEQQQPP-YZVOILCLSA-N","smiles":"CCCCCC1=C(C(=O)O[C@@H](C(=O)O[C@@H](C)C(=O)O)[C@@H](C)CC)C(OC)=CC=C1","cluster_id":9387,"node_id":6292,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H32O7/c1-6-8-9-11-16-12-10-13-17(27-5)18(16)21(25)29-19(14(3)7-2)22(26)28-15(4)20(23)24/h10,12-15,19H,6-9,11H2,1-5H3,(H,23,24)/t14-,15-,19+/m0/s1","m_plus_h":"409.2221","m_plus_na":"431.2040","origin_reference":{"doi":"10.1021/acs.orglett.0c01281","pmid":32418432,"authors":"Brumley, David A; Gunasekera, Sarath P; Chen, Qi-Yin; Paul, Valerie J; Luesch, Hendrik","title":"Discovery, Total Synthesis, and SAR of Anaenamides A and B: Anticancer Cyanobacterial Depsipeptides with a Chlorinated Pharmacophore.","journal":"Organic Letters","year":2020,"volume":"22","issue":"11","pages":"4235-4239"},"origin_organism":{"id":2500,"type":"Bacterium","genus":"Hormoscilla","species":"sp.","taxon":{"id":485,"name":"Hormoscilla","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":881023,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117},{"id":418,"name":"Cyanophyceae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":473,"name":"Oscillatoriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1150},{"id":484,"name":"Gomontiellaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892255}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.orglett.0c01281","structure_smiles":"CCCCCC1=C(C(=O)O[C@@H](C(=O)O[C@@H](C)C(=O)O)[C@@H](C)CC)C(OC)=CC=C1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},"smiles":"[H][C@@](OC(=O)c1c(CCCCC)cccc1OC)([C@@H](C)CC)C(=O)O[C@@H](C)C(O)=O","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=TYXOAKSZEQQQPP-YZVOILCLSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000176","name":"Benzoic acids and derivatives","chemont_id":"CHEMONTID:0000176","description":"Organic compounds containing a carboxylic acid substituent attached to a benzene ring."},"ancestors":[],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy group.","substituents":["O-methoxybenzoic acid or derivatives","Benzoate ester","Tricarboxylic acid or derivatives","Phenoxy compound","Methoxybenzene","Phenol ether","Benzoyl","Anisole","Fatty acid ester","Alkyl aryl ether","Fatty acyl","Monosaccharide","Carboxylic acid ester","Ether","Carboxylic acid","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002345","name":"O-methoxybenzoic acids and derivatives","chemont_id":"CHEMONTID:0002345","description":"Benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy group."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002344","name":"Methoxybenzoic acids and derivatives","chemont_id":"CHEMONTID:0002344","description":"Benzoic acids in which a hydrogen atom of the benzene ring is replaced by a methoxy group."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001350","name":"Benzoic acid esters","chemont_id":"CHEMONTID:0001350","description":"Ester derivatives of benzoic acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001986","name":"Tricarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001986","description":"Carboxylic acids containing exactly three carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004742","name":"Phenoxy compounds","chemont_id":"CHEMONTID:0004742","description":"Aromatic compounds contaning a phenoxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004113","name":"Methoxybenzenes","chemont_id":"CHEMONTID:0004113","description":"Organic aromatic compounds containing a monocyclic benzene moiety carrying exactly or one more methoxy groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001540","name":"Monosaccharides","chemont_id":"CHEMONTID:0001540","description":"Compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn."},{"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/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":[],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Catechols with side chains"],"pathway_results":["Polyketides"],"superclass_results":["Aromatic polyketides"]}}