Structure Database (LMSD)

Common Name
GalCer(d18:2/23:0)
Systematic Name
N-(tricosanoyl)-1-β-galactosyl-4E,14Z-sphingadienine
Synonyms
LM ID
LMSP0501AC23
Formula
C47H89NO8
Exact Mass
Calculate m/z
795.658819
Sum Composition
HexCer 41:2;O2
Abbrev Chains
GalCer 18:2;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]

String Representations

InChiKey (Click to copy)
WKJGTBSWYQRTEJ-PBFIFAMQSA-N
InChi (Click to copy)
InChI=1S/C47H89NO8/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/h8,10,34,36,40-42,44-47,49-50,52-54H,3-7,9,11-33,35,37-39H2,1-2H3,(H,48,51)/b10-8-,36-34+/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/CCCCCCCC/C=C\CCC

Other Databases

PubChem CID
52931286

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 1
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 882.70
Topological Polar Surface Area 150.78
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 12.47
Molar Refractivity 234.98

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Created at
-
Updated at
27th Jul 2021