Structure Database (LMSD)
Common Name
Cer(t18:1(6OH)/30:0(2OH))
Systematic Name
N-(2-hydroxytriacontanoyl)-6R-hydroxy-sphing-4E-enine
Synonyms
- N-(2-hydroxytriacontanoyl)-hydroxyceramide
- Cer[AH]
LM ID
LMSP02010183
Formula
Exact Mass
Calculate m/z
765.721024
Sum Composition
Abbrev Chains
Cer 18:1;O3/30:0;O
Status
Active
3D model of Cer(t18:1(6OH)/30:0(2OH))
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
References
String Representations
InChiKey (Click to copy)
MCBDEHPVWLYBDB-PQSWDWSTSA-N
InChi (Click to copy)
InChI=1S/C48H95NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-47(53)48(54)49-45(43-50)46(52)42-41-44(51)39-37-35-33-31-14-12-10-8-6-4-2/h41-42,44-47,50-53H,3-40,43H2,1-2H3,(H,49,54)/b42-41+/t44-,45+,46-,47?/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/[C@H](O)CCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
54
Rings
0
Aromatic Rings
0
Rotatable Bonds
44
Van der Waals Molecular Volume
888.63
Topological Polar Surface Area
110.02
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
6
logP
14.40
Molar Refractivity
235.51
Admin
Created at
6th May 2020
Updated at
6th May 2020