Structure Database (LMSD)
Common Name
Cer(d18:1/33:0)
Systematic Name
N-(tritriacontanoyl)-sphing-4-enine
Synonyms
- Cer[NS]
LM ID
LMSP02010128
Formula
Exact Mass
Calculate m/z
775.778144
Sum Composition
Abbrev Chains
Cer 18:1;O2/33:0
Status
Active
3D model of Cer(d18:1/33:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
XJYLZUOJSXSLSS-XESLFECXSA-N
InChi (Click to copy)
InChI=1S/C51H101NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-51(55)52-49(48-53)50(54)46-44-42-40-38-36-34-16-14-12-10-8-6-4-2/h44,46,49-50,53-54H,3-43,45,47-48H2,1-2H3,(H,52,55)/b46-44+/t49-,50+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
0
Aromatic Rings
0
Rotatable Bonds
47
Van der Waals Molecular Volume
922.95
Topological Polar Surface Area
69.56
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
17.05
Molar Refractivity
245.56
Reactions
Filter by species:
ⓘ
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.
Click on an edge to display the reaction(s).
Admin
Created at
27th Apr 2020
Updated at
27th Apr 2020