Structure Database (LMSD)

H NH O O OH H O OH HO OH OH
Common Name
GlcCer(d14:2(4E,6E)/18:1(9Z))
Systematic Name
N-(9Z-octadecenoyl)-1-β-glucosyl-4E,6E-tetradecasphingadienine
Synonyms
LM ID
LMSP0501AA54
Formula
C38H69NO8
Exact Mass
Calculate m/z
667.502319
Sum Composition
HexCer 32:3;O2
Abbrev Chains
GlcCer 14:2;O2/18:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Simple Glc series [SP0501]

String Representations

InChiKey (Click to copy)
RILFOXLOLKEBJU-HLGTVBCPSA-N
InChi (Click to copy)
InChI=1S/C38H69NO8/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-34(42)39-31(32(41)27-25-23-21-19-12-10-8-6-4-2)30-46-38-37(45)36(44)35(43)33(29-40)47-38/h15-16,21,23,25,27,31-33,35-38,40-41,43-45H,3-14,17-20,22,24,26,28-30H2,1-2H3,(H,39,42)/b16-15-,23-21+,27-25+/t31-,32+,33+,35+,36-,37+,38+/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(CCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/C=C/CCCCCCC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Drosophila melanogaster (#7227)
Insecta (#50557)
Biochemical membrane lipidomics during Drosophila development.,
Dev Cell, 2013
Pubmed ID: 23260625

Other Databases

PubChem CID
70699235

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 1
Aromatic Rings 0
Rotatable Bonds 29
Van der Waals Molecular Volume 724.36
Topological Polar Surface Area 150.78
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 8
logP 8.73
Molar Refractivity 193.33

Admin

Created at
-
Updated at
26th Jul 2021