{"id":11509,"npaid":"NPA011509","original_name":"Arbusculic acid B","mol_formula":"C38H42O13","mol_weight":"706.7410","exact_mass":"706.2625","inchikey":"JPEXIAFNQPOCQB-DQYNUQQLSA-N","smiles":"C[C@H]1/C(=C\\CO)C=C[C@H]2[C@H]1CC[C@@]1(O)[C@@](C)(C(=O)O)[C@H](OC(=O)C(CCO)C3=C(O)C4=C(C=C3O)C(=O)C3=C(C4=O)C(O)=CC(O)=C3)CC[C@]21C","cluster_id":4445,"node_id":3263,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C38H42O13/c1-17-18(8-12-39)4-5-24-20(17)6-11-38(50)36(24,2)10-7-27(37(38,3)35(48)49)51-34(47)21(9-13-40)28-26(43)16-23-30(32(28)45)33(46)29-22(31(23)44)14-19(41)15-25(29)42/h4-5,8,14-17,20-21,24,27,39-43,45,50H,6-7,9-13H2,1-3H3,(H,48,49)/b18-8-/t17-,20-,21?,24-,27+,36+,37+,38-/m0/s1","m_plus_h":"707.2698","m_plus_na":"729.2517","origin_reference":{"doi":"10.1002/anie.201502452","pmid":26013262,"authors":"Mao, Xu-Ming; Xu, Wei; Li, Dehai; Yin, Wen-Bing; Chooi, Yit-Heng; Li, Yong-Quan; Tang, Yi; Hu, Youcai","title":"Epigenetic genome mining of an endophytic fungus leads to the pleiotropic biosynthesis of natural products","journal":"Angewandte Chemie International Edition","year":2015,"volume":"54","issue":"26","pages":"7592-7596"},"origin_organism":{"id":688,"type":"Fungus","genus":"Calcarisporium","species":"arbuscula","taxon":{"id":963,"name":"Calcarisporium","rank":"genus","taxon_db":"mycobank","external_id":"7465","ncbi_id":150368,"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},{"id":962,"name":"Calcarisporiaceae","rank":"family","taxon_db":"mycobank","external_id":"817660","ncbi_id":null}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/anie.201502452","structure_smiles":"C[C@H]1/C(=C\\CO)C=C[C@H]2[C@H]1CC[C@@]1(O)[C@@](C)(C(=O)O)[C@H](OC(=O)C(CCO)C3=C(O)C4=C(C=C3O)C(=O)C3=C(C4=O)C(O)=CC(O)=C3)CC[C@]21C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014195"}],"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":"CC1C2CCC3(O)C(C)(CCC(OC(=O)C(CCO)C4=C(O)C=C5C(=O)C6=C(C(O)=CC(O)=C6)C(=O)C5=C4O)C3(C)C(O)=O)C2C=CC1=CCO","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=JPEXIAFNQPOCQB-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":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Anthracenes","Anthraquinones","Aryl ketones","Benzenoids","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Dicarboxylic acids and derivatives","Diterpenoids","Fatty Acyls","Fatty acid esters","Hydrocarbon derivatives","Hydrophenanthrenes","Hydroxyanthraquinones","Hydroxysteroids","Ketones","Lipids and lipid-like molecules","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenanthrenes and derivatives","Phenols","Polyols","Prenol lipids","Primary alcohols","Steroids and steroid derivatives","Tertiary alcohols","Vinylogous acids"],"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. 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They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},{"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/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/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/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"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/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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl 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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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 homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["hydroxyanthraquinones (CHEBI:37485)","diterpenoid (CHEBI:23849)","phenanthrenes (CHEBI:25961)","aromatic ketone (CHEBI:76224)","fatty acid ester (CHEBI:35748)","phenols (CHEBI:33853)","dicarboxylic acid (CHEBI:35692)","enone (CHEBI:51689)","enol (CHEBI:33823)","tertiary alcohol (CHEBI:26878)","organic hydroxy compound (CHEBI:33822)","carboxylic ester (CHEBI:33308)","polyol (CHEBI:26191)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","hydroxy steroid (CHEBI:35350)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","anthracenes (CHEBI:46955)","anthraquinone (CHEBI:22580)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","alcohol (CHEBI:30879)","steroid (CHEBI:35341)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C20 isoprenoids (diterpenes) (PR0104)","Fatty esters (FA07)","Dicarboxylic acids (FA0117)","Sterol Lipids (ST)","Prenol Lipids (PR)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Anthraquinones and anthrones"],"pathway_results":["Polyketides"],"superclass_results":["Polycyclic aromatic polyketides"]}}