Structure Database (LMSD)

H NH O O OH H O OH HO OH OH
Common Name
GlcCer(d18:1/24:0)
Systematic Name
N-(tetracosanoyl)-1-β-glucosyl-sphing-4-enine
Synonyms
  • C24 GlcCer
LM ID
LMSP0501AA09
Formula
C48H93NO8
Exact Mass
Calculate m/z
811.690119
Sum Composition
HexCer 42:1;O2
Abbrev Chains
GlcCer 18:1;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)
POQRWMRXUOPCLD-GZXCKHLVSA-N
InChi (Click to copy)
InChI=1S/C48H93NO8/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/h35,37,41-43,45-48,50-51,53-55H,3-34,36,38-40H2,1-2H3,(H,49,52)/b37-35+/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)/C=C/CCCCCCCCCCCCC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mus musculus (#10090)
Mammalia (#40674)
Subcellular organelle lipidomics in TLR-4-activated macrophages.,
J Lipid Res, 2010
Pubmed ID: 20574076

Other Databases

HMDB ID
HMDB0004978
CHEBI ID
142699
PubChem CID
6321361
SwissLipids ID
SLM:000395510

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 1
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 902.64
Topological Polar Surface Area 150.78
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 8
logP 13.08
Molar Refractivity 239.69

Reactions

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Reactions graph legend

Admin

Created at
-
Updated at
26th Jul 2021