Structure Database (LMSD)
Common Name
Arvenin I
Systematic Name
Synonyms
- Cucurbitacin B 2-O-beta-D-glucoside
LM ID
LMST01010408
Formula
Exact Mass
Calculate m/z
720.372095
Sum Composition
Status
Active
3D model of Arvenin I
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
PQOVWWZVVIGRPP-BBANTJNRSA-N
InChi (Click to copy)
InChI=1S/C38H56O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,12-13,20-24,27-30,32,39,41,44-46,48H,11,14-17H2,1-9H3/b13-12+/t20-,21-,22+,23-,24+,27-,28+,29-,30+,32-,35+,36-,37+,38+/m1/s1
SMILES (Click to copy)
[C@@]12(C)C[C@H]([C@]([H])([C@](O)(C)C(=O)/C=C/C(C)(C)OC(=O)C)[C@@]1(C)CC([C@@]1(C)[C@]3([H])C[C@@H](C(=O)C(C)(C)C3=CC[C@@]21[H])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)=O)O
References
Calculated Physicochemical Properties
Heavy Atoms
51
Rings
5
Aromatic Rings
0
Rotatable Bonds
9
Van der Waals Molecular Volume
702.59
Topological Polar Surface Area
219.42
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
13
logP
4.19
Molar Refractivity
185.50
Admin
Created at
15th Sep 2020
Updated at
28th Jan 2021