Structure Database (LMSD)
Common Name
Cer(t18:0)/24:0(2OH[R]))
Systematic Name
N-(2R-hydroxytetracosanoyl)-4R-hydroxyl-octadecasphinganine
Synonyms
- N-(2R-hydroxytetracosanoyl)-4R-hydroxysphinganine
- N-(2R-hydroxytetracosanoyl)-phytoceramide
LM ID
LMSP02030026
Formula
Exact Mass
Calculate m/z
683.642774
Sum Composition
Abbrev Chains
Cer 18:0;O3/24:0;O
Status
Active
3D model of Cer(t18:0)/24:0(2OH[R]))
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)
ZFUXWVVVWGWGPQ-QLLOZFISSA-N
InChi (Click to copy)
InChI=1S/C42H85NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h38-41,44-47H,3-37H2,1-2H3,(H,43,48)/t38-,39+,40+,41-/m0/s1
SMILES (Click to copy)
[C@@]([C@]([H])(O)[C@H](O)CCCCCCCCCCCCCC)(CO)([H])NC([C@H](O)CCCCCCCCCCCCCCCCCCCCCC)=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
48
Rings
0
Aromatic Rings
0
Rotatable Bonds
39
Van der Waals Molecular Volume
787.47
Topological Polar Surface Area
110.02
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
6
logP
12.28
Molar Refractivity
207.90
Admin
Created at
-
Updated at
18th Mar 2021