Summary
SMILES: OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@@H](CO3)C)C)C)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OInChI: InChI=1S/C45H74O18/c1-19-7-12-45(56-18-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-42-37(55)39(62-41-36(54)34(52)32(50)28(16-47)59-41)38(29(17-48)60-42)61-40-35(53)33(51)31(49)27(15-46)58-40/h19-42,46-55H,5-18H2,1-4H3/t19-,20-,21+,22-,23+,24-,25-,26-,27-,28+,29+,30-,31-,32+,33+,34-,35-,36+,37+,38+,39+,40+,41-,42+,43-,44-,45+/m0/s1InChIKey: DEXBUPZUMRUNGB-RWWRVRGXSA-N
DeepSMILES: OC[C@H]O[C@@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@@H]CO6))C))))))))))C)))))))))C))))))[C@@H][C@H][C@@H]6O[C@H]O[C@@H]CO))[C@@H][C@H][C@@H]6O))O))O)))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O
Scaffold Graph/Node/Bond level: C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)CC2OC2CCCCO2)OC1
Scaffold Graph/Node level: C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)CC2OC2CCCCO2)OC1
Scaffold Graph level: C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)CC2CC2CCCCC2)CC1
Functional groups: CO; CO[C@@H](C)OC; CO[C@@](C)(C)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Steroidal glycosides
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Spirostane steroids
Synonymous chemical names:asparagoside d
External chemical identifiers:CID:119081343; FDASRS:YZ4W74GYVH
Chemical structure download
