Structure Database (LMSD)
Common Name
1-O-tricosanoyl-Cer(d18:1/18:0)
Systematic Name
1-O-tricosanoyl-N-(octadecanoyl)-sphing-4-enine
Synonyms
- Cer[1-O-ENS]
- Cer(30:0
- d18:1/18:0)
LM ID
LMSP02040019
Formula
Exact Mass
Calculate m/z
999.992159
Sum Composition
Abbrev Chains
1-O-tricosanoyl-Cer 18:1;O2/18:0
Status
Active
3D model of 1-O-tricosanoyl-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)
ZWZLWXXXFOVJBB-XDVUUDLGSA-N
InChi (Click to copy)
InChI=1S/C66H129NO4/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-40-43-46-49-52-55-58-61-66(70)71-62-63(64(68)59-56-53-50-47-44-41-24-21-18-15-12-9-6-3)67-65(69)60-57-54-51-48-45-42-39-26-23-20-17-14-11-8-5-2/h56,59,63-64,68H,4-55,57-58,60-62H2,1-3H3,(H,67,69)/b59-56+/t63-,64+/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
71
Rings
0
Aromatic Rings
0
Rotatable Bonds
62
Van der Waals Molecular Volume
1188.60
Topological Polar Surface Area
75.63
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
22.69
Molar Refractivity
315.12
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Created at
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Updated at
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