Structure Database (LMSD)
Systematic Name
N-(2R-hydroxy-hexadecanoyl)-1-β-glucosyl-9-methyl-sphing-4E,8E-dienine
Synonyms
LM ID
LMSP05010113
Formula
Exact Mass
Calculate m/z
727.559834
Sum Composition
Abbrev Chains
GlcCer 19:2;O2/16:0;O
Status
Active
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)
YBSQGNFRWZKFMJ-FRJHFHMPSA-N
InChi (Click to copy)
InChI=1S/C41H77NO9/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-35(45)40(49)42-33(31-50-41-39(48)38(47)37(46)36(30-43)51-41)34(44)28-25-21-23-27-32(3)26-22-19-17-11-9-7-5-2/h25,27-28,33-39,41,43-48H,4-24,26,29-31H2,1-3H3,(H,42,49)/b28-25+,32-27+/t33-,34+,35+,36+,37+,38-,39+,41+/m0/s1
SMILES (Click to copy)
C([C@H](NC([C@H](O)CCCCCCCCCCCCCC)=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
Calculated Physicochemical Properties
Heavy Atoms
51
Rings
1
Aromatic Rings
0
Rotatable Bonds
32
Van der Waals Molecular Volume
787.69
Topological Polar Surface Area
171.01
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
10
logP
9.38
Molar Refractivity
209.18
Admin
Created at
22nd May 2020
Updated at
9th Feb 2021