Structure Database (LMSD)
Common Name
GlcCer(d16:1(4E)/22:0(2OH))
Systematic Name
N-(2-hydroxy-docosanoyl)-1-β-glucosyl-hexadecasphing-4-enine
Synonyms
LM ID
LMSP0501AA77
Formula
Exact Mass
Calculate m/z
771.622434
Sum Composition
Abbrev Chains
GlcCer 16:1;O2/22:0;O
Status
Active
3D model of GlcCer(d16:1(4E)/22:0(2OH))
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)
DHERRFSDLNUGOK-WORUOOATSA-N
InChi (Click to copy)
InChI=1S/C44H85NO9/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-38(48)43(52)45-36(35-53-44-42(51)41(50)40(49)39(34-46)54-44)37(47)32-30-28-26-24-22-14-12-10-8-6-4-2/h30,32,36-42,44,46-51H,3-29,31,33-35H2,1-2H3,(H,45,52)/b32-30+/t36-,37+,38?,39+,40+,41-,42+,44+/m0/s1
SMILES (Click to copy)
[C@](CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)([H])(NC(C(O)CCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
54
Rings
1
Aromatic Rings
0
Rotatable Bonds
37
Van der Waals Molecular Volume
842.23
Topological Polar Surface Area
171.01
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
9
logP
10.78
Molar Refractivity
223.12
Admin
Created at
-
Updated at
26th Jul 2021