Structure Database (LMSD)
Common Name
1-O-stearoyl-Cer(d18:1/18:0)
Systematic Name
1-O-octadecanoyl-N-(octadecanoyl)-sphing-4-enine
Synonyms
- Cer[1-O-ENS]
- Cer(18:0
- d18:1/18:0)
LM ID
LMSP02040013
Formula
Exact Mass
Calculate m/z
831.804359
Sum Composition
Abbrev Chains
1-O-stearoyl-Cer 18:1;O2/18:0
Status
Active
3D model of 1-O-stearoyl-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)
KJZQVBBLHKKION-XKGLAWAESA-N
InChi (Click to copy)
InChI=1S/C54H105NO4/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-53(57)55-51(52(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)50-59-54(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h44,47,51-52,56H,4-43,45-46,48-50H2,1-3H3,(H,55,57)/b47-44+/t51-,52+/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
59
Rings
0
Aromatic Rings
0
Rotatable Bonds
50
Van der Waals Molecular Volume
981.00
Topological Polar Surface Area
75.63
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
18.01
Molar Refractivity
259.72
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Created at
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Updated at
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