Structure Database (LMSD)
Common Name
1-O-palmitoyl-Cer(d18:1/16:0)
Systematic Name
1-O-hexadecanoyl-N-(hexadecanoyl)-sphing-4-enine
Synonyms
- Cer[1-O-ENS]
- Cer(16:0
- d18:1/16:0)
LM ID
LMSP02040003
Formula
Exact Mass
Calculate m/z
775.741759
Sum Composition
Abbrev Chains
1-O-palmitoyl-Cer 18:1;O2/16:0
Status
Active
3D model of 1-O-palmitoyl-Cer(d18:1/16:0)
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)
BRICAYBHSAQLME-ADZUIXFGSA-N
InChi (Click to copy)
InChI=1S/C50H97NO4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-48(52)47(51-49(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)46-55-50(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h40,43,47-48,52H,4-39,41-42,44-46H2,1-3H3,(H,51,53)/b43-40+/t47-,48+/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCC)[C@]([H])(NC(CCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
0
Aromatic Rings
0
Rotatable Bonds
46
Van der Waals Molecular Volume
911.80
Topological Polar Surface Area
75.63
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
16.45
Molar Refractivity
241.25
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Created at
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Updated at
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