Structure Database (LMSD)

H NH O O OH H O HO OH OH OH
Common Name
GalCer(d18:0/24:0)
Systematic Name
N-(tetracosanoyl)-1-β-galactosyl-sphinganine
Synonyms
LM ID
LMSP0501AC14
Formula
C48H95NO8
Exact Mass
Calculate m/z
813.705769
Sum Composition
HexCer 42:0;O2
Abbrev Chains
GalCer 18:0;O2/24:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Simple Glc series [SP0501]

String Representations

InChiKey (Click to copy)
SNPQGCDJHZAVOB-STMRQJMCSA-N
InChi (Click to copy)
InChI=1S/C48H95NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h41-43,45-48,50-51,53-55H,3-40H2,1-2H3,(H,49,52)/t41-,42+,43+,45-,46-,47+,48+/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(CCCCCCCCCCCCCCCCCCCCCCC)=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
Pubmed ID: 20671299

Other Databases

CHEBI ID
84708
PubChem CID
90659811
SwissLipids ID
SLM:000399061

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 1
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 905.28
Topological Polar Surface Area 150.78
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 13.31
Molar Refractivity 239.78

Admin

Created at
-
Updated at
27th Jul 2021