Structure Database (LMSD)
Common Name
1-O-tricosanoyl-Cer(d18:1/16:0)
Systematic Name
1-O-tricosanoyl-N-(hexadecanoyl)-sphing-4-enine
Synonyms
- Cer[1-O-ENS]
- Cer(23:0
- d18:1/16:0)
LM ID
LMSP02040010
Formula
Exact Mass
Calculate m/z
873.851309
Sum Composition
Abbrev Chains
1-O-tricosanoyl-Cer 18:1;O2/16:0
Status
Active
3D model of 1-O-tricosanoyl-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)
VDEUNQJVXZQLQQ-ZBCOYICFSA-N
InChi (Click to copy)
InChI=1S/C57H111NO4/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-34-37-40-43-46-49-52-57(61)62-53-54(55(59)50-47-44-41-38-35-32-23-20-17-14-11-8-5-2)58-56(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3/h47,50,54-55,59H,4-46,48-49,51-53H2,1-3H3,(H,58,60)/b50-47+/t54-,55+/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(NC(CCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
62
Rings
0
Aromatic Rings
0
Rotatable Bonds
53
Van der Waals Molecular Volume
1032.90
Topological Polar Surface Area
75.63
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
19.18
Molar Refractivity
273.57
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Created at
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Updated at
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