Structure Database (LMSD)

H NH O O OH H O HO OH OH OH
Common Name
GalCer(d18:0/16:0)
Systematic Name
N-(hexadecanoyl)-1-β-galactosyl-sphinganine
Synonyms
LM ID
LMSP0501AC11
Formula
C40H79NO8
Exact Mass
Calculate m/z
701.580569
Sum Composition
HexCer 34:0;O2
Abbrev Chains
GalCer 18:0;O2/16:0
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)
BLGKYYVFGMKTEZ-VEZWYSRTSA-N
InChi (Click to copy)
InChI=1S/C40H79NO8/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/h33-35,37-40,42-43,45-47H,3-32H2,1-2H3,(H,41,44)/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)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
84783
PubChem CID
56837663
SwissLipids ID
SLM:000399053

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 1
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 766.88
Topological Polar Surface Area 150.78
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 10.19
Molar Refractivity 202.84

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Created at
-
Updated at
27th Jul 2021