Structure Database (LMSD)
Common Name
CerPE(d14:1(4E)/18:0)
Systematic Name
N-(octadecanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine
Synonyms
- PE-Cer(d14:1/18:0)
LM ID
LMSP03020001
Formula
Exact Mass
Calculate m/z
632.489326
Sum Composition
Abbrev Chains
CerPE 14:1;O2/18:0
Status
Curated
3D model of CerPE(d14:1(4E)/18:0)
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)
YOKFAHUWCRJFNC-DMVJVELGSA-N
InChi (Click to copy)
InChI=1S/C34H69N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-34(38)36-32(31-42-43(39,40)41-30-29-35)33(37)27-25-23-21-19-12-10-8-6-4-2/h25,27,32-33,37H,3-24,26,28-31,35H2,1-2H3,(H,36,38)(H,39,40)/b27-25+/t32-,33+/m0/s1
SMILES (Click to copy)
C(CN)OP(OC[C@]([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCC)(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
43
Rings
0
Aromatic Rings
0
Rotatable Bonds
33
Van der Waals Molecular Volume
686.05
Topological Polar Surface Area
131.11
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
6
logP
10.48
Molar Refractivity
182.37
Admin
Created at
-
Updated at
26th May 2022