{"id":22301,"npaid":"NPA022301","original_name":"Naphthomycinoside","mol_formula":"C45H58ClNO14","mol_weight":"872.4050","exact_mass":"871.3546","inchikey":"VQWNHRGKFQAPGU-SJEHKEGLSA-N","smiles":"C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=C(C(=C(C3=CC(=C(C=C32)O)C)O)NC(=O)/C=C\\C=C/C=C/[C@H](C)[C@H](CC(=O)/C(=C/C[C@@H](/C=C/[C@H](C)[C@@H]([C@@H](C)/C=C(\\C)/C(=O)O)O)O)/C)O)Cl)O)O)O","cluster_id":6868,"node_id":4746,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C45H58ClNO14/c1-22(33(50)21-34(51)23(2)14-16-29(48)17-15-24(3)38(53)26(5)18-27(6)44(58)59)12-10-8-9-11-13-35(52)47-37-36(46)43(31-20-32(49)25(4)19-30(31)40(37)55)61-45-42(57)41(56)39(54)28(7)60-45/h8-15,17-20,22,24,26,28-29,33,38-39,41-42,45,48-50,53-57H,16,21H2,1-7H3,(H,47,52)(H,58,59)/b9-8-,12-10+,13-11-,17-15+,23-14+,27-18+/t22-,24-,26-,28-,29-,33-,38-,39+,41+,42+,45-/m0/s1","m_plus_h":"872.3619","m_plus_na":"894.3438","origin_reference":{"doi":"10.1021/acs.jnatprod.6b01059","pmid":28406643,"authors":"Son, Sangkeun; Ko, Sung-Kyun; Jang, Mina; Lee, Jae Kyoung; Kwon, Min Cheol; Kang, Dong Hyo; Ryoo, In-Ja; Lee, Jung-Sook; Hong, Young-Soo; Kim, Bo Yeon; Jang, Jae-Hyuk; Ahn, Jong Seog","title":"Polyketides and Anthranilic Acid Possessing 6-Deoxy-α- l -talopyranose from a Streptomyces Species","journal":"Journal of Natural Products","year":2017,"volume":"80","issue":"5","pages":"1378-1386"},"origin_organism":{"id":7208,"type":"Bacterium","genus":"Streptomyces","species":"sp. KCB13F030","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/acs.jnatprod.6b01059","structure_smiles":"C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=C(C(=C(C3=CC(=C(C=C32)O)C)O)NC(=O)/C=C\\C=C/C=C/[C@H](C)[C@H](CC(=O)/C(=C/C[C@@H](/C=C/[C@H](C)[C@@H]([C@@H](C)/C=C(\\C)/C(=O)O)O)O)/C)O)Cl)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0016482"}],"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":"[H]\\C(C[C@]([H])(O)C(\\[H])=C(/[H])[C@]([H])(C)[C@]([H])(O)[C@@]([H])(C)C(\\[H])=C(/C)C(O)=O)=C(\\C)C(=O)C[C@]([H])(O)[C@@]([H])(C)C(\\[H])=C(/[H])\\C(\\[H])=C(\\[H])/C(/[H])=C(/[H])C(O)=NC1=C(Cl)C(O[C@]2([H])O[C@@]([H])(C)[C@@]([H])(O)[C@@]([H])(O)[C@@]2([H])O)=C2C=C(O)C(C)=CC2=C1O","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=VQWNHRGKFQAPGU-SJEHKEGLSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000262","name":"Fatty acids and conjugates","chemont_id":"CHEMONTID:0000262","description":"Aliphatic monocarboxylic acids with a saturated or unsaturated aliphatic tail (with at least 4 Carbon atoms)."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Acetals","Acryloyl compounds","Alcohols and polyols","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Alpha-branched alpha,beta-unsaturated ketones","Aromatic monoterpenoids","Aryl chlorides","Aryl halides","Benzenoids","Beta-hydroxy ketones","Bicyclic monoterpenoids","Branched fatty acids","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Chloronaphthalenes","Enones","Ethers","Fatty Acyls","Fatty acids and conjugates","Glycosyl compounds","Halogenated fatty acids","Heterocyclic fatty acids","Hexoses","Hydrocarbon derivatives","Hydroxy fatty acids","Ketones","Lipids and lipid-like molecules","Methyl-branched fatty acids","Monocarboxylic acids and derivatives","Monosaccharides","Monoterpenoids","Naphthalenes","Naphthols and derivatives","O-glycosyl compounds","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxanes","Phenolic glycosides","Phenols","Polyols","Prenol lipids","Propargyl-type 1,3-dipolar organic compounds","Secondary alcohols","Unsaturated fatty acids","Very long-chain fatty acids","b'-hydroxy-alpha,beta-unsaturated ketones"],"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 very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.","substituents":["Very long-chain fatty acid","Phenolic glycoside","Hexose monosaccharide","Chloronaphthalene","O-glycosyl compound","1-naphthol","2-naphthol","Glycosyl compound","Naphthalene","Monoterpenoid","Bicyclic monoterpenoid","Aromatic monoterpenoid","1-hydroxy-2-unsubstituted benzenoid","B'-hydroxy-alpha,beta-unsaturated-ketone","Methyl-branched fatty acid","Hydroxy fatty acid","Heterocyclic fatty acid","Halogenated fatty acid","Branched fatty acid","Alpha-branched alpha,beta-unsaturated-ketone","Benzenoid","Unsaturated fatty acid","Oxane","Monosaccharide","Beta-hydroxy ketone","Aryl halide","Aryl chloride","Alpha,beta-unsaturated ketone","Enone","Acryloyl-group","Secondary alcohol","Ketone","Oxacycle","Organoheterocyclic compound","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Polyol","Monocarboxylic acid or derivatives","Carboxylic acid","Carboxylic acid derivative","Carboximidic acid derivative","Carboximidic acid","Acetal","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Organochloride","Organohalogen compound","Carbonyl group","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002950","name":"Very long-chain fatty acids","chemont_id":"CHEMONTID:0002950","description":"Fatty acids with an aliphatic tail that contains at least 22 carbon atoms."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004165","name":"Phenolic glycosides","chemont_id":"CHEMONTID:0004165","description":"Organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001498","name":"Hexoses","chemont_id":"CHEMONTID:0001498","description":"Monosaccharides in which the sugar unit is a is a six-carbon containing moeity."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002207","name":"O-glycosyl compounds","chemont_id":"CHEMONTID:0002207","description":"Glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002441","name":"Naphthols and derivatives","chemont_id":"CHEMONTID:0002441","description":"Naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004794","name":"Chloronaphthalenes","chemont_id":"CHEMONTID:0004794","description":"Aromatic heterocyclic compounds containing a naphthalene moiety substituted at one or more positions by a chlorine atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001564","name":"Bicyclic monoterpenoids","chemont_id":"CHEMONTID:0001564","description":"Monoterpenoids containing exactly 2 rings, which are fused to each other."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000051","name":"Aromatic monoterpenoids","chemont_id":"CHEMONTID:0000051","description":"Monoterpenoids containing at least one aromatic ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003673","name":"b'-hydroxy-alpha,beta-unsaturated ketones","chemont_id":"CHEMONTID:0003673","description":"Alpha,beta-unsaturated ketones that carry a hydroxyl group at the beta'-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003544","name":"Methyl-branched fatty acids","chemont_id":"CHEMONTID:0003544","description":"Fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000341","name":"Hydroxy fatty acids","chemont_id":"CHEMONTID:0000341","description":"Fatty acids in which the chain bears a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001989","name":"Heterocyclic fatty acids","chemont_id":"CHEMONTID:0001989","description":"Fatty acids containing a heterocyclic attached to the acyl chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000483","name":"Halogenated fatty acids","chemont_id":"CHEMONTID:0000483","description":"Fatty acids with a chain that carries a halogen atom (Cl,F,I,Br)."},{"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/C0000339","name":"Unsaturated fatty acids","chemont_id":"CHEMONTID:0000339","description":"Fatty acids with a chain that contains at least one CC double bond."},{"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/C0002913","name":"Beta-hydroxy ketones","chemont_id":"CHEMONTID:0002913","description":"Ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001030","name":"Aryl chlorides","chemont_id":"CHEMONTID:0001030","description":"Organic compounds containing the acyl chloride functional group."},{"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/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/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/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/C0003633","name":"Propargyl-type 1,3-dipolar organic compounds","chemont_id":"CHEMONTID:0003633","description":"Organic 1,3-dipolar compounds with the general structure  X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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/C0002484","name":"Carboximidic acids","chemont_id":"CHEMONTID:0002484","description":"Organic acids with the general formula RC(=N)-OH (R=H, organic group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine atom."},{"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":["glycoside (CHEBI:24400)","hexose (CHEBI:18133)","naphthols (CHEBI:25392)","naphthalenes (CHEBI:25477)","organochlorine compound (CHEBI:36683)","monoterpenoid (CHEBI:25409)","enone (CHEBI:51689)","beta-hydroxy ketone (CHEBI:55380)","methyl-branched fatty acid (CHEBI:62499)","hydroxy fatty acid (CHEBI:24654)","heterocyclic fatty acid (CHEBI:48847)","halo fatty acid (CHEBI:60692)","phenols (CHEBI:33853)","unsaturated fatty acid (CHEBI:27208)","oxanes (CHEBI:46942)","olefinic compound (CHEBI:78840)","secondary alcohol (CHEBI:35681)","dipolar compound (CHEBI:51151)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","carboximidic acid (CHEBI:48378)","acetal (CHEBI:59769)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","very long-chain fatty acid (CHEBI:27283)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","monosaccharide (CHEBI:35381)","benzenoid aromatic compound (CHEBI:33836)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","alpha,beta-unsaturated ketone (CHEBI:51721)","monocarboxylic acid (CHEBI:25384)","branched-chain fatty acid (CHEBI:35819)","organic heterocyclic compound (CHEBI:24532)","ketone (CHEBI:17087)","organohalogen compound (CHEBI:36684)","haloarene (CHEBI:50887)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","ether (CHEBI:25698)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Bicyclic monoterpenoids (PR010212)","C10 isoprenoids (monoterpenes) (PR0102)","Branched fatty acids (FA0102)","Hydroxy fatty acids (FA0105)","Heterocyclic fatty acids (FA0115)","Halogenated fatty acids (FA0109)","Unsaturated fatty acids (FA0103)","Fatty Acids and Conjugates (FA01)","Prenol Lipids (PR)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":true,"class_results":["Open-chain polyketides"],"pathway_results":["Polyketides"],"superclass_results":["Linear polyketides"]}}