Structure Database (LMSD)

Common Name
GlcCer(d14:1/22:0)
Systematic Name
N-(docosanoyl)-1-β-glucosyl-tetradecasphing-4-enine
Synonyms
  • GlcCer(d14:1(4E)/22:0)
LM ID
LMSP0501AA43
Formula
C42H81NO8
Exact Mass
Calculate m/z
727.596219
Sum Composition
HexCer 36:1;O2
Abbrev Chains
GlcCer 14:1;O2/22:0
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)
DDMRYWCSBZPTJO-DYJXBSQNSA-N
InChi (Click to copy)
InChI=1S/C42H81NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-38(46)43-35(36(45)31-29-27-25-23-12-10-8-6-4-2)34-50-42-41(49)40(48)39(47)37(33-44)51-42/h29,31,35-37,39-42,44-45,47-49H,3-28,30,32-34H2,1-2H3,(H,43,46)/b31-29+/t35-,36+,37+,39+,40-,41+,42+/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCC

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
70699224
SwissLipids ID
SLM:000399527

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 1
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 798.84
Topological Polar Surface Area 150.78
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 8
logP 10.74
Molar Refractivity 211.98

Admin

Created at
-
Updated at
26th Jul 2021