{"id":13184,"npaid":"NPA013184","original_name":"L681512-3","mol_formula":"C48H80O12S","mol_weight":"881.2230","exact_mass":"880.5370","inchikey":"SDQOGVWVNYFQPK-ANIQVBTNSA-N","smiles":"CCCCCCCCCCCCCC(CC(=O)O[C@@H]1C[C@]2([C@@H](CCC3=C2[C@H]([C@@H]([C@]4(C3=CC[C@@H]4C(C)CCC5(CO5)C(C)(C)O)C)OC(=O)C)O)C([C@H]1OS(=O)(=O)O)(C)C)C)O","cluster_id":1497,"node_id":369,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C48H80O12S/c1-10-11-12-13-14-15-16-17-18-19-20-21-33(50)28-39(51)59-37-29-46(8)38(44(4,5)42(37)60-61(54,55)56)25-22-34-36-24-23-35(31(2)26-27-48(30-57-48)45(6,7)53)47(36,9)43(58-32(3)49)41(52)40(34)46/h24,31,33,35,37-38,41-43,50,52-53H,10-23,25-30H2,1-9H3,(H,54,55,56)/t31?,33?,35-,37-,38+,41-,42+,43+,46+,47-,48?/m1/s1","m_plus_h":"881.5443","m_plus_na":"903.5262","origin_reference":{"doi":"10.7164/antibiotics.52.1042","pmid":10656577,"authors":"TABATA, NORIKO; TOMODA, HIROSHI; YAMAGUCHI, YUICHI; MASUMA, ROKURO; BAMBERGER, MARK J.; OMURA, SATOSHI","title":"Inhibition of Cholesteryl Ester Transfer Protein by Fungal Metabolites, L681,512","journal":"Journal of Antibiotics","year":1999,"volume":"52","issue":"11","pages":"1042-1045"},"origin_organism":{"id":3465,"type":"Fungus","genus":"Fusarium","species":"sp. 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By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred."},"smiles":"CCCCCCCCCCCCCC(O)CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CCC3=C2[C@@H](O)[C@H](OC(C)=O)[C@]2(C)[C@H](CC=C32)C(C)CCC2(CO2)C(C)(C)O)C(C)(C)[C@H]1OS(O)(=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=SDQOGVWVNYFQPK-ANIQVBTNSA-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":["11-beta-hydroxysteroids","11-hydroxysteroids","Alcohols and polyols","Alkyl sulfates","Beta hydroxy acids and derivatives","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Dicarboxylic acids and derivatives","Epoxides","Ergostane steroids","Ethers","Hydrocarbon derivatives","Hydroxy acids and derivatives","Hydroxysteroids","Lipids and lipid-like molecules","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organic sulfuric acids and derivatives","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Secondary alcohols","Steroid esters","Steroids and steroid derivatives","Sulfated steroids","Sulfuric acid esters","Sulfuric acid monoesters","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 ergostane steroids. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["steroid ester (CHEBI:47880)","11beta-hydroxy steroid (CHEBI:35346)","steroid sulfate (CHEBI:16158)","3-hydroxy carboxylic acid (CHEBI:61355)","sulfuric ester (CHEBI:26819)","alkyl sulfate (CHEBI:29281)","dicarboxylic acid (CHEBI:35692)","tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","carboxylic ester (CHEBI:33308)","ether (CHEBI:25698)","oxacycle (CHEBI:38104)","epoxide (CHEBI:32955)","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)","11-hydroxy steroid (CHEBI:36841)","organooxygen compound (CHEBI:36963)","hydroxy carboxylic acid (CHEBI:24669)","sulfuric acid derivative (CHEBI:37826)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic heterocyclic compound (CHEBI:24532)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Steryl esters (ST0102)","Sterol Lipids (ST)","Sulfates (ST0502)","Dicarboxylic acids (FA0117)","Ergosterols and C24-methyl derivatives (ST0103)"]},"npclassifier":{"isglycoside":false,"class_results":["Lanostane, Tirucallane and Euphane triterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Triterpenoids"]}}