Structure Database (LMSD)
Common Name
GlcCer(t15:0(14Me)/22:0(2OH[R]))
Systematic Name
N-(2R-hydroxydocosanoyl)-1-β-glucopyranosyl-4R-hydroxy-14-methyl-pentadecasphinganine
Synonyms
LM ID
LMSP05010084
Formula
Exact Mass
Calculate m/z
789.632999
Sum Composition
Abbrev Chains
GlcCer 16:0;O3/22:0:O
Status
Active
3D model of GlcCer(t15:0(14Me)/22:0(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)
XTDUEKJJTQPGBA-GDGDGXLOSA-N
InChi (Click to copy)
InChI=1S/C44H87NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-28-31-37(48)43(53)45-35(33-54-44-42(52)41(51)40(50)38(32-46)55-44)39(49)36(47)30-27-24-22-19-20-23-26-29-34(2)3/h34-42,44,46-52H,4-33H2,1-3H3,(H,45,53)/t35-,36+,37+,38+,39-,40+,41-,42+,44+/m0/s1
SMILES (Click to copy)
[C@](CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)([H])(NC([C@H](O)CCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@@H](CCCCCCCCCC(C)C)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
1
Aromatic Rings
0
Rotatable Bonds
37
Van der Waals Molecular Volume
853.66
Topological Polar Surface Area
191.24
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
11
logP
10.12
Molar Refractivity
225.05
Admin
Created at
28th Aug 2019
Updated at
11th Sep 2021