Structure Database (LMSD)
Common Name
Cer(d18:1(4E)/29:0(3OH))
Systematic Name
N-(3R-hydroxy-nonacosanoyl)-sphing-4-enine
Synonyms
- N-(3R-hydroxy-nonacosanoyl)-sphingosine
- Cer[BS]
LM ID
LMSP02010208
Formula
Exact Mass
Calculate m/z
735.710459
Sum Composition
Abbrev Chains
Cer 18:1;O2/29:0;O
Status
Active
3D model of Cer(d18:1(4E)/29:0(3OH))
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Reactions
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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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References
String Representations
InChiKey (Click to copy)
UXAPWXCMIGHULV-LXVAINSUSA-N
InChi (Click to copy)
InChI=1S/C47H93NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-30-32-34-36-38-40-44(50)42-47(52)48-45(43-49)46(51)41-39-37-35-33-31-28-16-14-12-10-8-6-4-2/h39,41,44-46,49-51H,3-38,40,42-43H2,1-2H3,(H,48,52)/b41-39+/t44-,45+,46-/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(C[C@H](O)CCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
52
Rings
0
Aromatic Rings
0
Rotatable Bonds
43
Van der Waals Molecular Volume
862.54
Topological Polar Surface Area
89.79
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
14.75
Molar Refractivity
228.99
Admin
Created at
8th Jun 2020
Updated at
8th Jun 2020