Structure Database (LMSD)

Common Name
GalCer(d18:1/23:0)
Systematic Name
N-(tricosanoyl)-1-β-galactosyl-sphing-4-enine
Synonyms
LM ID
LMSP0501AC17
Formula
C47H91NO8
Exact Mass
Calculate m/z
797.674469
Sum Composition
HexCer 41:1;O2
Abbrev Chains
GalCer 18:1;O2/23:0
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
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)
SJGWLQDELUWRDA-QTCBHHMSSA-N
InChi (Click to copy)
InChI=1S/C47H91NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-43(51)48-40(39-55-47-46(54)45(53)44(52)42(38-49)56-47)41(50)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h34,36,40-42,44-47,49-50,52-54H,3-33,35,37-39H2,1-2H3,(H,48,51)/b36-34+/t40-,41+,42+,44-,45-,46+,47+/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(CCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

CHEBI ID
84742
PubChem CID
90659821
SwissLipids ID
SLM:000487513

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 1
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 885.34
Topological Polar Surface Area 150.78
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 12.69
Molar Refractivity 235.07

Admin

Created at
-
Updated at
27th Jul 2021