Structure Database (LMSD)
Common Name
1-O-palmitoyl-Cer(d18:1/18:0)
Systematic Name
1-O-hexadecanoyl-N-(octadecanoyl)-sphing-4-enine
Synonyms
- Cer[1-O-ENS]
- Cer(16:0
- d18:1/18:0)
LM ID
LMSP02040011
Formula
Exact Mass
Calculate m/z
803.773059
Sum Composition
Abbrev Chains
1-O-palmitoyl-Cer 18:1;O2/18:0
Status
Active
3D model of 1-O-palmitoyl-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)
HSSDQCMTKYUCID-CWEFCRPCSA-N
InChi (Click to copy)
InChI=1S/C52H101NO4/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-51(55)53-49(50(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)48-57-52(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3/h42,45,49-50,54H,4-41,43-44,46-48H2,1-3H3,(H,53,55)/b45-42+/t49-,50+/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCC)[C@]([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
57
Rings
0
Aromatic Rings
0
Rotatable Bonds
48
Van der Waals Molecular Volume
946.40
Topological Polar Surface Area
75.63
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
17.23
Molar Refractivity
250.49
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Created at
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Updated at
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