Structure Database (LMSD)
Common Name
1-O-eicosanoyl-Cer(d18:1/18:0)
Systematic Name
1-O-eicosanoyl-N-(octadecanoyl)-sphing-4-enine
Synonyms
- Cer[1-O-ENS]
- Cer(20:0
- d18:1/18:0)
LM ID
LMSP02040014
Formula
Exact Mass
Calculate m/z
859.835659
Sum Composition
Abbrev Chains
1-O-eicosanoyl-Cer 18:1;O2/18:0
Status
Active
3D model of 1-O-eicosanoyl-Cer(d18:1/18:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
VSMWVWNYHPKBIA-BDDUEVIGSA-N
InChi (Click to copy)
InChI=1S/C56H109NO4/c1-4-7-10-13-16-19-22-25-27-28-30-33-36-39-42-45-48-51-56(60)61-52-53(54(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)57-55(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h46,49,53-54,58H,4-45,47-48,50-52H2,1-3H3,(H,57,59)/b49-46+/t53-,54+/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
61
Rings
0
Aromatic Rings
0
Rotatable Bonds
52
Van der Waals Molecular Volume
1015.60
Topological Polar Surface Area
75.63
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
18.79
Molar Refractivity
268.95
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Created at
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Updated at
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