Structure Database (LMSD)
Common Name
Abrusoside E
Systematic Name
(22S,24Z)-3β-(β-D-glucopyranosyl-(1-2)-β-D-glucuronopyranosyloxy)-26-oxo-22,26-epoxy-9β,19-cyclolanost- 24-en-28-oic acid
Synonyms
- Abrusogenin-3-beta-D-glucuronopyranosyl)-(1-2)-beta-D-glucopyranoside
3D model of Abrusoside E
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
String Representations
InChiKey (Click to copy)
HMQKXUDOQSFWTG-YAQHSBSXSA-N
InChi (Click to copy)
InChI=1S/C42H62O16/c1-18-6-7-21(54-34(18)51)19(2)20-10-12-39(4)23-8-9-24-40(5,37(52)53)25(11-13-41(24)17-42(23,41)15-14-38(20,39)3)56-36-32(29(47)28(46)31(57-36)33(49)50)58-35-30(48)27(45)26(44)22(16-43)55-35/h6,19-32,35-36,43-48H,7-17H2,1-5H3,(H,49,50)(H,52,53)/t19-,20+,21-,22+,23-,24-,25-,26+,27-,28-,29-,30+,31-,32+,35-,36+,38+,39-,40-,41+,42-/m0/s1
SMILES (Click to copy)
C1C[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@](C)(C(=O)O)[C@]2([H])CC[C@]3([H])[C@@]4(C[C@]124)CC[C@]1(C)[C@]([H])(CC[C@]13C)[C@H](C)[C@]1(OC(=O)C(C)=CC1)[H]
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
58
Rings
8
Aromatic Rings
0
Rotatable Bonds
9
Van der Waals Molecular Volume
766.36
Topological Polar Surface Area
265.41
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
16
logP
5.21
Molar Refractivity
204.72
Admin
Created at
14th Sep 2020
Updated at
14th Sep 2020