{"id":16127,"npaid":"NPA016127","original_name":"Stoloniferone R","mol_formula":"C30H48O6","mol_weight":"504.7080","exact_mass":"504.3451","inchikey":"GHYBAFNICZBONQ-XEJDFZDXSA-N","smiles":"C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(C(=O)C[C@@H](C4)O)C)O)O)OC(=O)C)C","cluster_id":5543,"node_id":163,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C30H48O6/c1-16(2)17(3)8-9-18(4)22-10-11-23-21-13-26(34)30(35)14-20(32)12-25(33)29(30,7)27(21)24(36-19(5)31)15-28(22,23)6/h8-9,16-18,20-24,26-27,32,34-35H,10-15H2,1-7H3/b9-8+/t17-,18+,20-,21-,22+,23-,24+,26+,27+,28+,29+,30-/m0/s1","m_plus_h":"505.3524","m_plus_na":"527.3343","origin_reference":{"doi":"10.1016/j.steroids.2008.01.007","pmid":18291432,"authors":"Chang, Chin-Hsiang; Wen, Zhi-Hong; Wang, Shang-Kwei; Duh, Chang-Yih","title":"New anti-inflammatory steroids from the Formosan soft coral Clavularia viridis","journal":"Steroids","year":2008,"volume":"73","issue":"5","pages":"562-567"},"origin_organism":{"id":76,"type":"Fungus","genus":"Clavularia","species":"viridis","taxon":{"id":1332,"name":"Clavularia","rank":"genus","taxon_db":"mycobank","external_id":"7694","ncbi_id":null,"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}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.steroids.2008.01.007","structure_smiles":"C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(C(=O)C[C@@H](C4)O)C)O)O)OC(=O)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0007592"}],"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":"CC(C)[C@@H](C)\\C=C\\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC(=O)[C@]4(C)[C@H]3[C@@H](C[C@]12C)OC(C)=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=GHYBAFNICZBONQ-XEJDFZDXSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003567","name":"Ergostane steroids","chemont_id":"CHEMONTID:0003567","description":"Steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position."},"ancestors":["3-beta-hydroxysteroids","3-hydroxysteroids","6-hydroxysteroids","Alcohols and polyols","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Ergostane steroids","Ergosterols and derivatives","Hydrocarbon derivatives","Hydroxysteroids","Ketones","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Oxosteroids","Polyols","Secondary alcohols","Steroid esters","Steroids and steroid derivatives","Tertiary alcohols"],"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 ergosterols and derivatives. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["steroid ester (CHEBI:47880)","oxo steroid (CHEBI:35789)","6-hydroxy steroid (CHEBI:36849)","3beta-hydroxy steroid (CHEBI:36836)","tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","ketone (CHEBI:17087)","organic hydroxy compound (CHEBI:33822)","carboxylic ester (CHEBI:33308)","polyol (CHEBI:26191)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","ergostanoid (CHEBI:50403)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","steroid (CHEBI:35341)","hydroxy steroid (CHEBI:35350)","3-hydroxy steroid (CHEBI:36834)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Steryl esters (ST0102)","Sterol Lipids (ST)","Ergosterols and C24-methyl derivatives (ST0103)"]},"npclassifier":{"isglycoside":false,"class_results":["Cholestane steroids","Ergostane steroids"],"pathway_results":["Terpenoids"],"superclass_results":["Steroids"]}}