Structure Database (LMSD)
Systematic Name
3-O-(Glcb1-3Glcb1-4(Rhaa1-2)Glcb)-(25R)-spirost-5-en-3β-ol
Synonyms
- 3-O-(beta-D-glucopyranosyl-(1-3)-beta-D-glucopyranosyl-(1-4)-[alpha-L-rhamnopyranosyl-(1-2)]-beta-D-glucopyranosyl)-26-O-(beta-D-glucopyranosyl)-(25R)-spirost-5-ene-3beta,22,26-triol
- Zingiberen newsaponin
3D model of
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)
XJOTXMLDNWCDRH-HAUZKCKMSA-N
InChi (Click to copy)
InChI=1S/C51H82O22/c1-20-8-13-51(64-19-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)66-48-44(72-45-38(60)36(58)33(55)22(3)65-45)40(62)42(31(18-54)69-48)70-47-41(63)43(35(57)30(17-53)68-47)71-46-39(61)37(59)34(56)29(16-52)67-46/h6,20-22,24-48,52-63H,7-19H2,1-5H3/t20-,21+,22+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40+,41-,42-,43+,44-,45+,46+,47+,48-,49+,50+,51-/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](O[C@H]4[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)[C@H](O)[C@@H](CO)O5)[C@@H](CO)O4)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H]3[C@@H]([C@]4(OC[C@H](C)CC4)O[C@H]3C[C@@]21[H])C)[H]
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
73
Rings
10
Aromatic Rings
0
Rotatable Bonds
11
Van der Waals Molecular Volume
958.00
Topological Polar Surface Area
347.48
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
22
logP
5.76
Molar Refractivity
260.56
Admin
Created at
-
Updated at
3rd Sep 2021