Structure Database (LMSD)

Common Name
GalCer(d18:1/16:0)
Systematic Name
Galβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0501AC01
Formula
C40H77NO8
Exact Mass
Calculate m/z
699.564919
Sum Composition
HexCer 34:1;O2
Abbrev Chains
GalCer 18:1;O2/16:0
Status
Active (generated by computational methods)
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 are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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Reactions graph legend

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

String Representations

InChiKey (Click to copy)
VJLLLMIZEJJZTE-DKZZKAIRSA-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]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

CHEBI ID
83259
PubChem CID
44260148
SwissLipids ID
SLM:000395423

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

Admin

Created at
-
Updated at
9th Jun 2022