{"id":28525,"npaid":"NPA028525","original_name":"Merosterol A","mol_formula":"C28H32Cl2O8","mol_weight":"567.4620","exact_mass":"566.1474","inchikey":"HBFUMXRTGQYCEA-SCJHGSEDSA-N","smiles":"COC[C@@]1(C)[C@@H](Cl)CC[C@]23C(=O)O[C@H]([C@H]12)[C@H](O)[C@]1(C)C2=CC4=C5OCOC5=CC(Cl)=C4[C@]2(C)[C@H](O)C[C@@]31O","cluster_id":8522,"node_id":5772,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H32Cl2O8/c1-24(10-35-4)16(30)5-6-27-21(24)20(38-23(27)33)22(32)26(3)15-7-12-18(13(29)8-14-19(12)37-11-36-14)25(15,2)17(31)9-28(26,27)34/h7-8,16-17,20-22,31-32,34H,5-6,9-11H2,1-4H3/t16-,17+,20+,21+,22-,24-,25-,26-,27+,28-/m0/s1","m_plus_h":"567.1547","m_plus_na":"589.1366","origin_reference":{"doi":"10.1002/anie.201611617","pmid":28370791,"authors":"Moosmann P; Ueoka R; Grauso L; Mangoni A; Morinaka BI; Gugger M; Piel J","title":"Cyanobacterial ent-Sterol-Like Natural Products from a Deviated Ubiquinone Pathway.","journal":"Angewandte Chemie International Edition","year":2017,"volume":"56","issue":"18","pages":"4987-4990"},"origin_organism":{"id":9921,"type":"Bacterium","genus":"Scytonema","species":"sp. 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Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms."},"smiles":"[H][C@]12[C@H]3OC(=O)[C@]1(CC[C@H](Cl)[C@]2(C)COC)[C@]1(O)C[C@@H](O)[C@]2(C)C(=Cc4c5OCOc5cc(Cl)c24)[C@@]1(C)[C@H]3O","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=HBFUMXRTGQYCEA-SCJHGSEDSA-N","subclass":null,"ancestors":["Acetals","Alcohols and polyols","Alkyl chlorides","Alkyl halides","Aryl chlorides","Aryl halides","Benzenoids","Benzodioxoles","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Dialkyl ethers","Ethers","Gamma butyrolactones","Hydrocarbon derivatives","Indenes and isoindenes","Lactones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxepanes","Polyols","Secondary alcohols","Tertiary alcohols","Tetrahydrofurans"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as benzodioxoles. 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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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001026","name":"Alkyl chlorides","chemont_id":"CHEMONTID:0001026","description":"Organic compounds containing the alkyl chloride functional group with formula R-Cl , where R is an alkyl group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["indene (CHEBI:37910)","oxacycle (CHEBI:38104)","gamma-lactone (CHEBI:37581)","organochlorine compound (CHEBI:36683)","oxolanes (CHEBI:26912)","tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","carboxylic ester (CHEBI:33308)","polyol (CHEBI:26191)","carbonyl compound (CHEBI:36586)","ether (CHEBI:25698)","acetal (CHEBI:59769)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","benzodioxoles (CHEBI:38298)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","organic heterocyclic compound (CHEBI:24532)","lactone (CHEBI:25000)","organohalogen compound (CHEBI:36684)","haloarene (CHEBI:50887)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","alcohol (CHEBI:30879)","haloalkane (CHEBI:24469)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Terpenoids"],"superclass_results":[]}}