Structure Database (LMSD)
Common Name
Cortenuamide A
Systematic Name
N-(2R-hydroxy-tetracosanoyl)-1-β-glucosyl-9-methyl-sphing-4E,8E-dienine
Synonyms
LM ID
LMSP05010111
Formula
Exact Mass
Calculate m/z
839.685034
Sum Composition
Abbrev Chains
GlcCer 19:2;O2/24:0;O
Status
Active
3D model of Cortenuamide A
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)
HUFYJZLOJWIYCH-VWULTTAUSA-N
InChi (Click to copy)
InChI=1S/C49H93NO9/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-32-37-43(53)48(57)50-41(39-58-49-47(56)46(55)45(54)44(38-51)59-49)42(52)36-33-29-31-35-40(3)34-30-27-25-11-9-7-5-2/h33,35-36,41-47,49,51-56H,4-32,34,37-39H2,1-3H3,(H,50,57)/b36-33+,40-35+/t41-,42+,43+,44+,45+,46-,47+,49+/m0/s1
SMILES (Click to copy)
C([C@H](NC([C@H](O)CCCCCCCCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CC/C=C(\C)/CCCCCCCCC)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
59
Rings
1
Aromatic Rings
0
Rotatable Bonds
40
Van der Waals Molecular Volume
926.09
Topological Polar Surface Area
171.01
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
10
logP
12.51
Molar Refractivity
246.11
Admin
Created at
22nd May 2020
Updated at
9th Feb 2021