Structure Database (LMSD)
Common Name
Cer(m18:1(4E)/24:1(15Z))
Systematic Name
N-(15Z-tetracosenoyl)-1-deoxysphing-4-enine
Synonyms
- C24:1 1-deoxyCer
LM ID
LMSP00000010
Formula
Exact Mass
Calculate m/z
631.626729
Sum Composition
Abbrev Chains
Cer 18:1;O/24:1
Status
Active
3D model of Cer(m18:1(4E)/24:1(15Z))
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
String Representations
InChiKey (Click to copy)
FZEIPTFJIHXKQL-OSHZVMBRSA-N
InChi (Click to copy)
InChI=1S/C42H81NO2/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-42(45)43-40(3)41(44)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2/h18-19,36,38,40-41,44H,4-17,20-35,37,39H2,1-3H3,(H,43,45)/b19-18-,38-36+/t40-,41+/m0/s1
SMILES (Click to copy)
[C@](C)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
45
Rings
0
Aromatic Rings
0
Rotatable Bonds
36
Van der Waals Molecular Volume
755.82
Topological Polar Surface Area
49.33
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
14.06
Molar Refractivity
202.01
Admin
Created at
-
Updated at
14th Dec 2021