Structure Database (LMSD)
Common Name
Cer(t17:0(16Me)/21:0(2OH[R]))
Systematic Name
N-(2R-hydroxyheneicosanoyl)-4R-hydroxy-16-methyl-heptadecasphinganine
Synonyms
LM ID
LMSP02030037
Formula
Exact Mass
Calculate m/z
641.595824
Sum Composition
Status
Curated
3D model of Cer(t17:0(16Me)/21:0(2OH[R]))
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)
LCULCBPZRZFJJE-LQDUMDOSSA-N
InChi (Click to copy)
InChI=1S/C39H79NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-26-29-32-37(43)39(45)40-35(33-41)38(44)36(42)31-28-25-22-20-17-18-21-24-27-30-34(2)3/h34-38,41-44H,4-33H2,1-3H3,(H,40,45)/t35-,36+,37+,38-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC([C@H](O)CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCC(C)C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
45
Rings
0
Aromatic Rings
0
Rotatable Bonds
35
Van der Waals Molecular Volume
735.57
Topological Polar Surface Area
110.02
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
6
logP
10.97
Molar Refractivity
193.98
Admin
Created at
28th Aug 2019
Updated at
28th Aug 2019