β-D-Glucopyranosiduronic acid, (3β,4α)-28-(β-D-glucopyranosyloxy)-23-hydroxy-28-oxoolean-12-en-3-yl 3,4-O-[(1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxy-1,2-ethanediyl]-
CAS Registry Number®
CAS Name
β-D-Glucopyranosiduronic acid, (3β,4α)-28-(β-D-glucopyranosyloxy)-23-hydroxy-28-oxoolean-12-en-3-yl 3,4-O-[(1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxy-1,2-ethanediyl]-Molecular Formula
C47H70O21Molecular Mass
971.05Cite this Page
β-D-Glucopyranosiduronic acid, (3β,4α)-28-(β-D-glucopyranosyloxy)-23-hydroxy-28-oxoolean-12-en-3-yl 3,4-O-[(1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxy-1,2-ethanediyl]-. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/detail?cas_rn=354552-00-4 (retrieved ) (CAS RN: 354552-00-4). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Other Names and Identifiers
InChI
InChI=1S/C47H70O21/c1-41(2)13-15-46(39(60)67-36-30(54)29(53)28(52)23(18-48)63-36)16-14-44(5)21(22(46)17-41)7-8-25-42(3)11-10-26(43(4,20-49)24(42)9-12-45(25,44)6)64-37-31(55)32-33(34(65-37)35(56)57)68-47(61,38(58)59)40(66-32)62-19-27(50)51/h7,22-26,28-34,36-37,40,48-49,52-55,61H,8-20H2,1-6H3,(H,50,51)(H,56,57)(H,58,59)/t22-,23+,24+,25+,26-,28+,29-,30+,31+,32+,33-,34-,36-,37+,40-,42-,43-,44+,45+,46-,47-/m0/s1
InChIKey
InChIKey=JYRSMGIIEWZYRJ-BFIXMZBISA-N
SMILES
C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@@](CO)(C)[C@@H](O[C@H]7[C@H](O)[C@@]8([C@@]([C@@H](C(O)=O)O7)(O[C@](C(O)=O)(O)[C@@H](OCC(O)=O)O8)[H])[H])CC6)[H])[H])(CC(C)(C)CC3)[H]
Canonical SMILES
O=C(O)COC1OC2C(O)C(OC(C(=O)O)C2OC1(O)C(=O)O)OC3CCC4(C)C(CCC5(C)C4CC=C6C7CC(C)(C)CCC7(C(=O)OC8OC(CO)C(O)C(O)C8O)CCC65C)C3(C)CO
Other Names for this Substance
- β-D-Glucopyranosiduronic acid, (3β,4α)-28-(β-D-glucopyranosyloxy)-23-hydroxy-28-oxoolean-12-en-3-yl 3,4-O-[(1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxy-1,2-ethanediyl]-
- Basellasaponin A
