Structure Database (LMSD)

Common Name
GalCer(d18:1/24:0)
Systematic Name
Galβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0501AC05
Formula
C48H93NO8
Exact Mass
Calculate m/z
811.690119
Sum Composition
HexCer 42:1;O2
Abbrev Chains
GalCer 18:1;O2/24:0
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 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)
POQRWMRXUOPCLD-HIIAJUEOSA-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]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

CHEBI ID
75186
PubChem CID
44260152
SwissLipids ID
SLM:000000536
PDB ID
GCY

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

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Created at
-
Updated at
26th Jul 2021