{"id":8982,"npaid":"NPA008982","original_name":"Sulfadixiamycin B","mol_formula":"C46H48N2O8S","mol_weight":"788.9630","exact_mass":"788.3131","inchikey":"RVJXPFRHRQFKKH-IPPPMHIGSA-N","smiles":"C[C@]12CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]1CCC1=C2C=C2C(=C1)NC1=C2C=C(S(=O)(=O)C2=CC3=C(C=C2)NC2=CC4=C(C=C23)[C@@]2(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]2CC4)C=C1","cluster_id":616,"node_id":549,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C46H48N2O8S/c1-43-15-13-39(49)45(3,41(51)52)37(43)11-5-23-17-35-29(21-31(23)43)27-19-25(7-9-33(27)47-35)57(55,56)26-8-10-34-28(20-26)30-22-32-24(18-36(30)48-34)6-12-38-44(32,2)16-14-40(50)46(38,4)42(53)54/h7-10,17-22,37-40,47-50H,5-6,11-16H2,1-4H3,(H,51,52)(H,53,54)/t37-,38-,39+,40+,43-,44-,45+,46+/m1/s1","m_plus_h":"789.3204","m_plus_na":"811.3023","origin_reference":{"doi":"10.1002/anie.201506541","pmid":26366473,"authors":"Baunach, Martin; Ding, Ling; Willing, Karsten; Hertweck, Christian","title":"Bacterial Synthesis of Unusual Sulfonamide and Sulfone Antibiotics by Flavoenzyme-Mediated Sulfur Dioxide Capture","journal":"Angewandte Chemie International Edition","year":2015,"volume":"54","issue":"45","pages":"13279-13283"},"origin_organism":{"id":186,"type":"Bacterium","genus":"Streptomyces","species":"albus","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":"10.1002/anie.201506541","structure_smiles":"C[C@]12CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]1CCC1=C2C=C2C(=C1)NC1=C2C=C(S(=O)(=O)C2=CC3=C(C=C2)NC2=CC4=C(C=C23)[C@@]2(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]2CC4)C=C1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014726"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000258","name":"Steroids and steroid derivatives","chemont_id":"CHEMONTID:0000258","description":"Compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred."},"smiles":"CC12CCC(O)C(C)(C1CCC1=CC3=C(C=C21)C1=C(N3)C=CC(=C1)S(=O)(=O)C1=CC2=C(NC3=C2C=C2C(CCC4C2(C)CCC(O)C4(C)C(O)=O)=C3)C=C1)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=RVJXPFRHRQFKKH-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001295","name":"Hydroxysteroids","chemont_id":"CHEMONTID:0001295","description":"Compounds containing an steroid backbone, with at least one hydrogen substituted by a hydroxyl group."},"ancestors":["Alcohols and polyols","Azacyclic compounds","Benzenoids","Beta hydroxy acids and derivatives","Carbazoles","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Dicarboxylic acids and derivatives","Diterpenoids","Heteroaromatic compounds","Hydrocarbon derivatives","Hydroxy acids and derivatives","Hydroxysteroids","Indoles","Indoles and derivatives","Lipids and lipid-like molecules","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Phenanthrenes and derivatives","Prenol lipids","Pyrroles","Secondary alcohols","Steroids and steroid derivatives","Sulfones","Sulfonyls","Tetralins"],"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 hydroxysteroids. These are compounds containing an steroid backbone, with at least one hydrogen substituted by a hydroxyl group.","substituents":["Diterpenoid","Hydroxysteroid","15-hydroxysteroid","Phenanthrene","Carbazole","Tetralin","Indole or derivatives","Indole","Beta-hydroxy acid","Benzenoid","Hydroxy acid","Dicarboxylic acid or derivatives","Heteroaromatic compound","Sulfonyl","Sulfone","Pyrrole","Cyclic alcohol","Secondary alcohol","Azacycle","Organoheterocyclic compound","Carboxylic acid","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organosulfur compound","Organooxygen compound","Organonitrogen compound","Carbonyl group","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001295","name":"Hydroxysteroids","chemont_id":"CHEMONTID:0001295","description":"Compounds containing an steroid backbone, with at least one hydrogen substituted by a hydroxyl group."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001551","name":"Diterpenoids","chemont_id":"CHEMONTID:0001551","description":"Terpene compounds formed by four isoprene units."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000025","name":"Phenanthrenes and derivatives","chemont_id":"CHEMONTID:0000025","description":"Polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000210","name":"Carbazoles","chemont_id":"CHEMONTID:0000210","description":"Compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000048","name":"Tetralins","chemont_id":"CHEMONTID:0000048","description":"Polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002497","name":"Indoles","chemont_id":"CHEMONTID:0002497","description":"Compounds containing an indole moiety, which consists of pyrrole ring fused to benzene  to form 2,3-benzopyrrole."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001713","name":"Beta hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001713","description":"Compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000505","name":"Sulfones","chemont_id":"CHEMONTID:0000505","description":"Compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000090","name":"Pyrroles","chemont_id":"CHEMONTID:0000090","description":"Compounds containing a pyrrole ring, which is a five-member aromatic heterocycle with one nitrogen atom and four carbon atoms."},{"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/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/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl 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/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/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/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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["diterpenoid (CHEBI:23849)","phenanthrenes (CHEBI:25961)","carbazoles (CHEBI:48513)","tetralins (CHEBI:36786)","indoles (CHEBI:24828)","3-hydroxy carboxylic acid (CHEBI:61355)","dicarboxylic acid (CHEBI:35692)","sulfone (CHEBI:35850)","pyrroles (CHEBI:26455)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","hydroxy steroid (CHEBI:35350)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","benzenoid aromatic compound (CHEBI:33836)","organic heterocyclic compound (CHEBI:24532)","organooxygen compound (CHEBI:36963)","hydroxy carboxylic acid (CHEBI:24669)","organosulfur compound (CHEBI:33261)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","steroid (CHEBI:35341)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C20 isoprenoids (diterpenes) (PR0104)","Dicarboxylic acids (FA0117)","Sterol Lipids (ST)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Carbazole alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}