Structure Database (LMSD)
Common Name
Cer(d18:1(4E)/30:0(3OH))
Systematic Name
N-(3R-hydroxy-triacontanoyl)-sphing-4-enine
Synonyms
- N-(3R-hydroxy-triacontanoyl)-sphingosine
- Cer[BS]
LM ID
LMSP02010209
Formula
Exact Mass
Calculate m/z
749.726109
Sum Composition
Abbrev Chains
Cer 18:1;O2/30:0;O
Status
Active
3D model of Cer(d18:1(4E)/30:0(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)
FTHQQQHRQIRPCF-BEBJUPNQSA-N
InChi (Click to copy)
InChI=1S/C48H95NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-45(51)43-48(53)49-46(44-50)47(52)42-40-38-36-34-32-29-16-14-12-10-8-6-4-2/h40,42,45-47,50-52H,3-39,41,43-44H2,1-2H3,(H,49,53)/b42-40+/t45-,46+,47-/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(C[C@H](O)CCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
53
Rings
0
Aromatic Rings
0
Rotatable Bonds
44
Van der Waals Molecular Volume
879.84
Topological Polar Surface Area
89.79
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
15.14
Molar Refractivity
233.61
Admin
Created at
8th Jun 2020
Updated at
8th Jun 2020