{"id":3072,"npaid":"NPA003072","original_name":"16-deacetoxy-7β-hydroxyfusidic acid","mol_formula":"C29H46O5","mol_weight":"474.6820","exact_mass":"474.3345","inchikey":"VYHHOMDLVBXTJZ-QUMOXZQVSA-N","smiles":"C[C@@H]1[C@@H](CC[C@]2([C@H]1C[C@@H]([C@]3([C@H]2[C@@H](C[C@@H]\\4[C@@]3(CC/C4=C(/CCC=C(C)C)\\C(=O)O)C)O)C)O)C)O","cluster_id":1747,"node_id":1418,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C29H46O5/c1-16(2)8-7-9-19(26(33)34)18-10-13-28(5)21(18)14-23(31)25-27(4)12-11-22(30)17(3)20(27)15-24(32)29(25,28)6/h8,17,20-25,30-32H,7,9-15H2,1-6H3,(H,33,34)/b19-18+/t17-,20-,21-,22+,23+,24-,25-,27-,28-,29-/m0/s1","m_plus_h":"475.3418","m_plus_na":"497.3237","origin_reference":{"doi":"10.1016/j.phytochem.2006.06.033","pmid":16930645,"authors":"Evans, Liam; Hedger, John N.; Brayford, David; Stavri, Michael; Smith, Eileen; O'Donnell, Gemma; Gray, Alexander I.; Griffith, Gareth W.; Gibbons, Simon","title":"An antibacterial hydroxy fusidic acid analogue from Acremonium crotocinigenum","journal":"Phytochemistry","year":2006,"volume":"67","issue":"19","pages":"2110-2114"},"origin_organism":{"id":1926,"type":"Fungus","genus":"Acremonium","species":"crotocinigenum","taxon":{"id":900,"name":"Acremonium","rank":"genus","taxon_db":"mycobank","external_id":"7028","ncbi_id":159075,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":899,"name":"Hypocreales","rank":"order","taxon_db":"mycobank","external_id":"90477","ncbi_id":5125}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.phytochem.2006.06.033","structure_smiles":"C[C@@H]1[C@@H](CC[C@]2([C@H]1C[C@@H]([C@]3([C@H]2[C@@H](C[C@@H]\\4[C@@]3(CC/C4=C(/CCC=C(C)C)\\C(=O)O)C)O)C)O)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0006531"}],"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. 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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/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/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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl 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/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":"Aliphatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["7alpha-hydroxy steroid (CHEBI:36843)","3alpha-hydroxy steroid (CHEBI:36835)","11alpha-hydroxy steroid (CHEBI:19129)","medium-chain fatty acid (CHEBI:59554)","methyl-branched fatty acid (CHEBI:62499)","hydroxy fatty acid (CHEBI:24654)","unsaturated fatty acid (CHEBI:27208)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","polyol (CHEBI:26191)","carbonyl compound (CHEBI:36586)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","11-hydroxy steroid (CHEBI:36841)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","steroid (CHEBI:35341)","hydroxy steroid (CHEBI:35350)","7-hydroxy steroid (CHEBI:36844)","3-hydroxy steroid (CHEBI:36834)","organooxygen compound (CHEBI:36963)","monocarboxylic acid (CHEBI:25384)","branched-chain fatty acid (CHEBI:35819)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Sterol Lipids (ST)","Fatty Acids and Conjugates (FA01)","Branched fatty acids (FA0102)","Hydroxy fatty acids (FA0105)","Unsaturated fatty acids (FA0103)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Fusidane triterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Triterpenoids"]}}