Structure Database (LMSD)
Common Name
1-O-behenoyl-Cer(d18:1/18:0)
Systematic Name
1-O-docosanoyl-N-(octadecanoyl)-sphing-4-enine
Synonyms
- Cer[1-O-ENS]
- Cer(22:0
- d18:1/18:0)
LM ID
LMSP02040015
Formula
Exact Mass
Calculate m/z
887.866959
Sum Composition
Abbrev Chains
1-O-behenoyl-Cer 18:1;O2/18:0
Status
Active
3D model of 1-O-behenoyl-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)
URPROZJWTPRTAB-FUWLXEFUSA-N
InChi (Click to copy)
InChI=1S/C58H113NO4/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-35-38-41-44-47-50-53-58(62)63-54-55(56(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)59-57(61)52-49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h48,51,55-56,60H,4-47,49-50,52-54H2,1-3H3,(H,59,61)/b51-48+/t55-,56+/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
63
Rings
0
Aromatic Rings
0
Rotatable Bonds
54
Van der Waals Molecular Volume
1050.20
Topological Polar Surface Area
75.63
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
19.57
Molar Refractivity
278.19
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Created at
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Updated at
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