In-Silico Structure Database (LMISSD)
Common Name
GlcCer(d14:2(4E,6E)/18:1(9Z))
Systematic Name
N-(9Z-octadecenoyl)-1-β-glucosyl-4E,6E-tetradecasphingadienine
LM ID
LMSP0501AA54
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
667.502319
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Simple Glc series [SP0501]
String Representations
InChiKey (Click to copy)
RILFOXLOLKEBJU-YVUHXOMUSA-N
InChi (Click to copy)
InChI=1S/C38H69NO8/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-34(42)39-31(32(41)27-25-23-21-19-12-10-8-6-4-2)30-46-38-37(45)36(44)35(43)33(29-40)47-38/h15-16,21,23,25,27,31-33,35-38,40-41,43-45H,3-14,17-20,22,24,26,28-30H2,1-2H3,(H,39,42)/b16-15-,23-21+,27-25+/t31-,32+,33+,35+,36?,37?,38+/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)([H])(NC(CCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/C=C/CCCCCCC
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
47
Rings
1
Aromatic Rings
0
Rotatable Bonds
29
Van der Waals Molecular Volume
724.36
Topological Polar Surface Area
150.78
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
8
logP
8.73
Molar Refractivity
193.33