Structure Database (LMSD)
Common Name
Cer(t15:0(14Me)/21:0(2OH[R]))
Systematic Name
N-(2R-hydroxyheneicosanoyl)-4R-hydroxy-14-methyl-pentadecasphinganine
Synonyms
LM ID
LMSP02030033
Formula
Exact Mass
Calculate m/z
613.564524
Sum Composition
Abbrev Chains
Cer 16:0;O3/21:0;O
Status
Curated
3D model of Cer(t15:0(14Me)/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)
BSJHRSTZRSQQDP-NZKHRDNMSA-N
InChi (Click to copy)
InChI=1S/C37H75NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-27-30-35(41)37(43)38-33(31-39)36(42)34(40)29-26-23-21-18-19-22-25-28-32(2)3/h32-36,39-42H,4-31H2,1-3H3,(H,38,43)/t33-,34+,35+,36-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC([C@H](O)CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCC(C)C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
43
Rings
0
Aromatic Rings
0
Rotatable Bonds
33
Van der Waals Molecular Volume
700.97
Topological Polar Surface Area
110.02
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
6
logP
10.19
Molar Refractivity
184.75
Admin
Created at
28th Aug 2019
Updated at
5th Nov 2024