{"id":2127,"npaid":"NPA002127","original_name":"Arenaric acid","mol_formula":"C41H68O15","mol_weight":"800.9800","exact_mass":"800.4558","inchikey":"QONCEXQYFKDJCY-HTJGIZBOSA-N","smiles":"C[C@@H]1[C@@H](C[C@H](O[C@@]12[C@@H]([C@H]([C@@](O2)(C)[C@H]3CC[C@H](O3)[C@H]4CC[C@@H](O4)[C@H]([C@@H](C)/C=C(\\C)/C(=O)C)O)OC)C)C[C@H]5[C@]([C@H]([C@@H]([C@](O5)([C@H](C(=O)O)O)O)C)OC)(C)OC)OC","cluster_id":1296,"node_id":1092,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C41H68O15/c1-20(25(6)42)17-21(2)33(43)29-14-13-27(52-29)28-15-16-31(53-28)39(8)36(50-11)24(5)41(56-39)22(3)30(48-9)18-26(54-41)19-32-38(7,51-12)35(49-10)23(4)40(47,55-32)34(44)37(45)46/h17,21-24,26-36,43-44,47H,13-16,18-19H2,1-12H3,(H,45,46)/b20-17+/t21-,22+,23-,24+,26-,27+,28-,29+,30+,31+,32-,33-,34-,35-,36+,38-,39+,40-,41-/m0/s1","m_plus_h":"801.4631","m_plus_na":"823.4450","origin_reference":{"doi":"10.1021/np9801357","pmid":10217719,"authors":"Cheng, Xing C.; Jensen, Paul R.; Fenical, William","title":"Arenaric acid, a new pentacyclic polyether produced by a marine bacterium (Actinomycetales)","journal":"Journal of Natural Products","year":1999,"volume":"62","issue":"4","pages":"605-607"},"origin_organism":{"id":3898,"type":"Bacterium","genus":"Streptomyces","species":"sp.","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np9801357","structure_smiles":"C[C@@H]1[C@@H](C[C@H](O[C@@]12[C@@H]([C@H]([C@@](O2)(C)[C@H]3CC[C@H](O3)[C@H]4CC[C@@H](O4)[C@H]([C@@H](C)/C=C(\\C)/C(=O)C)O)OC)C)C[C@H]5[C@]([C@H]([C@@H]([C@](O5)([C@H](C(=O)O)O)O)C)OC)(C)OC)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00010128813%Arenaric acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010129496%Arenaric acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00011427197%Arenaric acid%3"},{"external_db_name":"npmrd","external_db_code":"NP0001612"}],"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":"CO[C@@H]1[C@@H](C)[C@]2(O[C@]1(C)[C@H]1CC[C@H](O1)[C@H]1CC[C@@H](O1)[C@@H](O)[C@@H](C)\\C=C(/C)C(C)=O)O[C@H](C[C@@H]1O[C@](O)([C@@H](O)C(O)=O)[C@@H](C)[C@H](OC)[C@@]1(C)OC)C[C@@H](OC)[C@H]2C","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=QONCEXQYFKDJCY-HTJGIZBOSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000011","name":"Carbohydrates and carbohydrate conjugates","chemont_id":"CHEMONTID:0000011","description":"Monosaccharides, disaccharides, oligosaccharides, polysaccharides, and their derivatives."},"ancestors":["Acetals","Acryloyl compounds","Alcohols and polyols","Aldehydes","Alpha hydroxy acids and derivatives","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Alpha-branched alpha,beta-unsaturated ketones","C-glycosyl compounds","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Enones","Ethers","Fatty Acyls","Fatty alcohols","Glycosyl compounds","Hemiacetals","Hydrocarbon derivatives","Hydroxy acids and derivatives","Ketals","Ketones","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","Monosaccharides","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Oxolanes","Secondary 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 c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.","substituents":["C-glycosyl compound","Fatty alcohol","Ketal","Alpha-hydroxy acid","Fatty acyl","Hydroxy acid","Alpha-branched alpha,beta-unsaturated-ketone","Monosaccharide","Oxane","Acryloyl-group","Enone","Alpha,beta-unsaturated ketone","Oxolane","Ketone","Secondary alcohol","Hemiacetal","Organoheterocyclic compound","Monocarboxylic acid or derivatives","Carboxylic acid derivative","Carboxylic acid","Dialkyl ether","Acetal","Oxacycle","Ether","Alcohol","Aldehyde","Organic oxide","Hydrocarbon derivative","Carbonyl group","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002204","name":"C-glycosyl compounds","chemont_id":"CHEMONTID:0002204","description":"Glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002105","name":"Glycosyl compounds","chemont_id":"CHEMONTID:0002105","description":"Carbohydrate derivatives in which a sugar group is bonded through its anomeric carbon to another group via a C-, S-,N-,O-, or Se- glycosidic bond."}],"alternative_parents":[{"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."},{"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."},{"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/C0001359","name":"Alpha hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001359","description":"Organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon."},{"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/C0003674","name":"Alpha-branched alpha,beta-unsaturated ketones","chemont_id":"CHEMONTID:0003674","description":"Alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001967","name":"Oxolanes","chemont_id":"CHEMONTID:0001967","description":"Organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000275","name":"Acryloyl compounds","chemont_id":"CHEMONTID:0000275","description":"Organic compounds containing the acryloyl functional group (which has the core fragment but-3-en-2-one)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001363","name":"Enones","chemont_id":"CHEMONTID:0001363","description":"Compounds containing the enone functional group, with the structure RC(=O)CR'."},{"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/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/C0001092","name":"Hemiacetals","chemont_id":"CHEMONTID:0001092","description":"Compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen )."},{"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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"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/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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000124","name":"Aldehydes","chemont_id":"CHEMONTID:0000124","description":"Organic compounds containing the aldehyde functional 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":["aliphatic alcohol (CHEBI:2571)","ketal (CHEBI:59777)","oxanes (CHEBI:46942)","hydroxy monocarboxylic acid (CHEBI:35868)","monosaccharide (CHEBI:35381)","enone (CHEBI:51689)","oxolanes (CHEBI:26912)","olefinic compound (CHEBI:78840)","secondary alcohol (CHEBI:35681)","ketone (CHEBI:17087)","hemiacetal (CHEBI:5653)","oxacycle (CHEBI:38104)","monocarboxylic acid (CHEBI:25384)","carboxylic acid (CHEBI:33575)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","aldehyde (CHEBI:17478)","organic molecule (CHEBI:72695)","C-glycosyl compound (CHEBI:20857)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","acetal (CHEBI:59769)","organic heterocyclic compound (CHEBI:24532)","organic acid (CHEBI:64709)","hydroxy carboxylic acid (CHEBI:24669)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","carbonyl compound (CHEBI:36586)","alpha,beta-unsaturated ketone (CHEBI:51721)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","glycoside (CHEBI:24400)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty alcohols (FA05)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":true,"class_results":["Polyether ionophores"],"pathway_results":["Polyketides"],"superclass_results":["Polyethers"]}}