Structure Database (LMSD)
Common Name
Cucurbitacin L
Systematic Name
Synonyms
LM ID
LMST01010112
Formula
Exact Mass
Calculate m/z
516.308705
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of Cucurbitacin L
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
String Representations
InChiKey (Click to copy)
PIGAXYFCLPQWOD-ILFSFOJUSA-N
InChi (Click to copy)
InChI=1S/C30H44O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,13,17,19-20,23,31-32,36-37H,10-12,14-15H2,1-8H3/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1
SMILES (Click to copy)
[C@@]12(C)C[C@H]([C@]([H])([C@](O)(C)C(=O)CCC(O)(C)C)[C@@]1(C)CC([C@@]1(C)[C@]3([H])C=C(C(=O)C(C)(C)C3=CC[C@@]21[H])O)=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
37
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
526.45
Topological Polar Surface Area
132.13
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
7
logP
4.70
Molar Refractivity
139.94
Admin
Created at
-
Updated at
-