Structure Database (LMSD)

Common Name
GlcCer(d18:1/16:0)
Systematic Name
N-(hexadecanoyl)-1-β-glucosyl-sphing-4-enine
Synonyms
  • C16 GlcCer
LM ID
LMSP0501AA03
Formula
C40H77NO8
Exact Mass
Calculate m/z
699.564919
Sum Composition
HexCer 34:1;O2
Abbrev Chains
GlcCer 18:1;O2/16:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

Reactions

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Reactions graph legend

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

String Representations

InChiKey (Click to copy)
VJLLLMIZEJJZTE-NNTBDIJYSA-N
InChi (Click to copy)
InChI=1S/C40H77NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-47H,3-26,28,30-32H2,1-2H3,(H,41,44)/b29-27+/t33-,34+,35+,37+,38-,39+,40+/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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

CHEBI ID
84716
PubChem CID
6321355
SwissLipids ID
SLM:000395502

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 1
Aromatic Rings 0
Rotatable Bonds 33
Van der Waals Molecular Volume 764.24
Topological Polar Surface Area 150.78
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 8
logP 9.96
Molar Refractivity 202.75

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Created at
-
Updated at
26th Jul 2021