{"id":5268,"npaid":"NPA005268","original_name":"Jadomycin V","mol_formula":"C29H29NO9","mol_weight":"535.5490","exact_mass":"535.1842","inchikey":"MZFKTMPNGPEFHW-NEIQOTGQSA-N","smiles":"C[C@H]1[C@@H]([C@@H](CC(O1)OC2=CC=CC3=C2C(=O)C4=C(C3=O)C5=C(C=C(C=C5[C@H]6N4[C@H](C(=O)O6)C(C)C)C)O)O)O","cluster_id":251,"node_id":230,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C29H29NO9/c1-11(2)23-29(36)39-28-15-8-12(3)9-16(31)20(15)22-24(30(23)28)27(35)21-14(26(22)34)6-5-7-18(21)38-19-10-17(32)25(33)13(4)37-19/h5-9,11,13,17,19,23,25,28,31-33H,10H2,1-4H3/t13-,17+,19?,23-,25-,28-/m0/s1","m_plus_h":"536.1915","m_plus_na":"558.1734","origin_reference":{"doi":"10.1021/ja031724o","pmid":15070349,"authors":"Rix, Uwe; Zheng, Jianting; Rix, Lily L. Remsing; Greenwell, Lisa; Yang, Keqian; Rohr, Juergen","title":"The Dynamic Structure of Jadomycin B and the Amino Acid Incorporation Step of Its Biosynthesis","journal":"Journal of the American Chemical Society","year":2004,"volume":"126","issue":"14","pages":"4496-4497"},"origin_organism":{"id":2782,"type":"Bacterium","genus":"Streptomyces","species":"venezuelae ISP5230","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/ja031724o","structure_smiles":"C[C@H]1[C@@H]([C@@H](CC(O1)OC2=CC=CC3=C2C(=O)C4=C(C3=O)C5=C(C=C(C=C5[C@H]6N4[C@H](C(=O)O6)C(C)C)C)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0005247"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001253","name":"Quinolines and derivatives","chemont_id":"CHEMONTID:0001253","description":"Compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene."},"smiles":"CC(C)[C@@H]1N2[C@@H](OC1=O)c1cc(C)cc(O)c1C1=C2C(=O)c2c(OC3C[C@@H](O)[C@@H](O)[C@H](C)O3)cccc2C1=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=MZFKTMPNGPEFHW-NEIQOTGQSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001908","name":"Benzoquinolines","chemont_id":"CHEMONTID:0001908","description":"Organic compounds containing a benzene fused to a quinoline ring system."},"ancestors":["1,2-diols","1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Acetals","Alcohols and polyols","Alpha amino acid esters","Alpha amino acids and derivatives","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Aryl ketones","Azacyclic compounds","Azolidines","Benzenoids","Benzoquinolines","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Enamines","Ethers","Glycosyl compounds","Hexoses","Hydrocarbon derivatives","Ketones","Lactones","Monocarboxylic acids and derivatives","Monosaccharides","Naphthalenes","Naphthoquinones","O-glycosyl compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxanes","Oxazolidines","Oxazolidinones","Phenanthridines and derivatives","Phenols","Polyols","Quinoline quinones","Quinolines and derivatives","Quinones","Secondary alcohols","Vinylogous amides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included.","substituents":["Phenanthridine","Alpha-amino acid ester","Quinoline quinone","Naphthoquinone","Hexose monosaccharide","O-glycosyl compound","Glycosyl compound","Naphthalene","Alpha-amino acid or derivatives","Aryl ketone","Quinone","1-hydroxy-2-unsubstituted benzenoid","1-hydroxy-4-unsubstituted benzenoid","Oxazolidinone","Benzenoid","Oxane","Monosaccharide","Vinylogous amide","Oxazolidine","Secondary alcohol","1,2-diol","Lactone","Ketone","Carboxylic acid ester","Acetal","Azacycle","Oxacycle","Carboxylic acid derivative","Monocarboxylic acid or derivatives","Enamine","Organooxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Carbonyl group","Organic oxygen compound","Organic nitrogen compound","Alcohol","Organonitrogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000100","name":"Phenanthridines and derivatives","chemont_id":"CHEMONTID:0000100","description":"Polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000394","name":"Alpha amino acid esters","chemont_id":"CHEMONTID:0000394","description":"Ester derivatives of alpha amino acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002570","name":"Quinoline quinones","chemont_id":"CHEMONTID:0002570","description":"Quinoline derivative with a structure containing a 5,8-dihydroisoquinoline-5,8-dione skeleton."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000153","name":"Naphthoquinones","chemont_id":"CHEMONTID:0000153","description":"Compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone)."},{"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/C0002495","name":"Quinones","chemont_id":"CHEMONTID:0002495","description":"Compounds having a fully conjugated cyclic dione structure, such as that of benzoquinones, derived from aromatic compounds by conversion of an even number of number of -CH= groups into -C(=O)- groups with any necessary rearrangement of double bonds (polycyclic and heterocyclic analogues are included)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003670","name":"Aryl ketones","chemont_id":"CHEMONTID:0003670","description":"Organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group."},{"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/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000196","name":"Oxazolidinones","chemont_id":"CHEMONTID:0000196","description":"Compounds containing an oxazolidinone moiety, which is an oxazolidine bearing a ketone group."},{"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/C0003890","name":"Vinylogous amides","chemont_id":"CHEMONTID:0003890","description":"Organic compounds containing an amine group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/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/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"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/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/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/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/C0000470","name":"Enamines","chemont_id":"CHEMONTID:0000470","description":"Compounds containing the enamine functional group with the general structure R1N(R2)CR=C(R3)R4."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"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/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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["alpha-amino acid ester (CHEBI:46874)","quinolone (CHEBI:23765)","naphthoquinone (CHEBI:25481)","hexose (CHEBI:18133)","glycoside (CHEBI:24400)","quinone (CHEBI:36141)","aromatic ketone (CHEBI:76224)","phenols (CHEBI:33853)","oxazolidinone (CHEBI:55374)","oxanes (CHEBI:46942)","enone (CHEBI:51689)","enamine (CHEBI:47989)","secondary alcohol (CHEBI:35681)","polyol (CHEBI:26191)","lactone (CHEBI:25000)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","acetal (CHEBI:59769)","carbonyl compound (CHEBI:36586)","organonitrogen heterocyclic compound (CHEBI:38101)","organic molecule (CHEBI:72695)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","phenanthridines (CHEBI:51245)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","organonitrogen compound (CHEBI:35352)","organic heterocyclic compound (CHEBI:24532)","quinolines (CHEBI:26513)","benzenoid aromatic compound (CHEBI:33836)","naphthalenes (CHEBI:25477)","oxygen molecular entity (CHEBI:25806)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","monosaccharide (CHEBI:35381)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","oxazolidines (CHEBI:38329)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","ether (CHEBI:25698)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","organic heterotricyclic compound (CHEBI:26979)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Naphthalenes and naphthoquinones (PK1302)"]},"npclassifier":{"isglycoside":true,"class_results":["Angucyclines"],"pathway_results":["Polyketides"],"superclass_results":["Polycyclic aromatic polyketides"]}}