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
Status
Active
Exact Mass
Calculate m/z
641.595824
Formula
Abbrev
Main
Classification
Category
Main Class
Sub Class
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
References
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