WithanosideIX

chemical compound

Wikidata entity: Q104990172

C₅₂H₈₂O₂₅ (P274)

Quantities

P2067mass1106.514518124

P233 canonical SMILES String O=C1OC(CC(=C1COC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C)C(C)C4CCC5C6CC=C7CC(OC8OC(COC9OC(CO)C(O)C(O)C9O)C(O)C(O)C8O)CC(O)C7(C)C6CCC45C ???
P703 found in taxon ... Q852660 (Withania somnifera) Withania somnifera
P31 instance of ... Q113145171 (type of chemical entity) type of chemical entity
P2017 isomeric SMILES String CC1=C(CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)C1 ???
P3364 stereoisomer of ... Q115951077 (Withanoside IX) Withanoside IX
P279 subclass of ... Q104990173 (???) ???
External Ids
P3117DSSTox substance IDDTXSID801353583
P234InChIInChI=1S/C52H82O25/c1-19-11-28(73-46(68)24(19)16-69-47-44(66)40(62)36(58)31(76-47)17-70-48-42(64)38(60)34(56)29(14-53)74-48)20(2)25-7-8-26-23-6-5-21-12-22(13-33(55)52(21,4)27(23)9-10-51(25,26)3)72-50-45(67)41(63)37(59)32(77-50)18-71-49-43(65)39(61)35(57)30(15-54)75-49/h5,20,22-23,25-45,47-50,53-67H,6-18H2,1-4H3/t20-,22+,23-,25+,26-,27-,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,47+,48+,49+,50+,51+,52-/m0/s1
P235InChIKeyDVJQPYOIOUMEJB-DZTSTPOLSA-N
P2063LIPID MAPS IDLMST01160027
P662PubChem CID101168806
P2877SureChEMBL ID30203874
P11089UniChem compound ID96738785

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