Structure Database (LMSD)

Common Name
GalCer(d18:2/20:1)
Systematic Name
N-(11Z-eicosenoyl)-1-β-galactosyl-4E,14Z-sphingadienine
Synonyms
LM ID
LMSP0501AC20
Formula
C44H81NO8
Exact Mass
Calculate m/z
751.596219
Sum Composition
HexCer 38:3;O2
Abbrev Chains
GalCer 18:2;O2/20:1
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)
SRPRXULKDCYZGV-TUCMSNRASA-N
InChi (Click to copy)
InChI=1S/C44H81NO8/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-40(48)45-37(36-52-44-43(51)42(50)41(49)39(35-46)53-44)38(47)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h8,10,17-18,31,33,37-39,41-44,46-47,49-51H,3-7,9,11-16,19-30,32,34-36H2,1-2H3,(H,45,48)/b10-8-,18-17-,33-31+/t37-,38+,39+,41-,42-,43+,44+/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(CCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCC/C=C\CCC

Other Databases

PubChem CID
52931283

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 1
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 828.16
Topological Polar Surface Area 150.78
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 11.07
Molar Refractivity 221.03

Admin

Created at
-
Updated at
27th Jul 2021