Structure Database (LMSD)
Common Name
Cer(d16:2(4E,6E)/20:1(11Z))
Systematic Name
N-(11Z-eicosenoyl)-4E,6E-hexadecasphingadienine
Synonyms
- Cer[NS]
LM ID
LMSP02010064
Formula
Exact Mass
Calculate m/z
561.512094
Sum Composition
Abbrev Chains
Cer 16:2;O2/20:1
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of Cer(d16:2(4E,6E)/20:1(11Z))
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
NNNKISMVKZXEBG-DKIXJUGNSA-N
InChi (Click to copy)
InChI=1S/C36H67NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-14-12-10-8-6-4-2/h16-17,25,27,29,31,34-35,38-39H,3-15,18-24,26,28,30,32-33H2,1-2H3,(H,37,40)/b17-16-,27-25+,31-29+/t34-,35+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/C=C/CCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
40
Rings
0
Aromatic Rings
0
Rotatable Bonds
30
Van der Waals Molecular Volume
658.17
Topological Polar Surface Area
69.56
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
3
logP
10.75
Molar Refractivity
176.11
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Created at
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Updated at
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