Structure Database (LMSD)
Common Name
GalCer(d18:0/22:0)
Systematic Name
N-(docosanoyl)-1-β-galactosyl-sphinganine
Synonyms
LM ID
LMSP0501AC13
Formula
Exact Mass
Calculate m/z
785.674469
Sum Composition
Abbrev Chains
GalCer 18:0;O2/22:0
Status
Active
3D model of GalCer(d18:0/22:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
BCRCIDJHDMYLDJ-PCLFXDIFSA-N
InChi (Click to copy)
InChI=1S/C46H91NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h39-41,43-46,48-49,51-53H,3-38H2,1-2H3,(H,47,50)/t39-,40+,41+,43-,44-,45+,46+/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCC
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Homo sapiens
(#9606)
Mammalia
(#40674)
Lipidomics reveals a remarkable diversity of lipids in human plasma,
J Lipid Res, 2010
J Lipid Res, 2010
Pubmed ID:
20671299
DOI:
10.1194/jlr.M009449
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
1
Aromatic Rings
0
Rotatable Bonds
40
Van der Waals Molecular Volume
870.68
Topological Polar Surface Area
150.78
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
9
logP
12.53
Molar Refractivity
230.55
Admin
Created at
-
Updated at
27th Jul 2021