Structure Database (LMSD)
Common Name
Cer(d20:0/22:0)
Systematic Name
N-(docosanoyl)-eicosasphinganine
Synonyms
- Cer[NdS]
LM ID
LMSP02020026
Formula
Exact Mass
Calculate m/z
651.652944
Sum Composition
Abbrev Chains
Cer 20:0;O2/22:0
Status
Active
3D model of Cer(d20:0/22:0)
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
References
String Representations
InChiKey (Click to copy)
KYCUWZIFZWDQFK-WVILEFPPSA-N
InChi (Click to copy)
InChI=1S/C42H85NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h40-41,44-45H,3-39H2,1-2H3,(H,43,46)/t40-,41+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
46
Rings
0
Aromatic Rings
0
Rotatable Bonds
39
Van der Waals Molecular Volume
769.89
Topological Polar Surface Area
69.56
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
3
logP
13.77
Molar Refractivity
204.10
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Updated at
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