Structure Database (LMSD)

Common Name
GalCer(d16:1/23:0)
Systematic Name
N-(tricosanoyl)-1-β-galactosyl-hexadecasphing-4-enine
Synonyms
LM ID
LMSP0501AC10
Formula
C45H87NO8
Exact Mass
Calculate m/z
769.643169
Sum Composition
HexCer 39:1;O2
Abbrev Chains
GalCer 16:1;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]

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)
MSZQSWVREFSSOB-RBVASGJMSA-N
InChi (Click to copy)
InChI=1S/C45H87NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-41(49)46-38(37-53-45-44(52)43(51)42(50)40(36-47)54-45)39(48)34-32-30-28-26-24-14-12-10-8-6-4-2/h32,34,38-40,42-45,47-48,50-52H,3-31,33,35-37H2,1-2H3,(H,46,49)/b34-32+/t38-,39+,40+,42-,43-,44+,45+/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/CCCCCCCCCCC

Other Databases

PubChem CID
52931273

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 1
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 850.74
Topological Polar Surface Area 150.78
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 11.91
Molar Refractivity 225.84

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Created at
-
Updated at
27th Jul 2021