Structure Database (LMSD)

Common Name
GlcCer(d14:2(4E,6E)/18:0(2OH))
Systematic Name
N-(2-hydroxy-octadecanoyl)-1-β-glucosyl-4E,6E-tetradecasphingadienine
Synonyms
LM ID
LMSP0501AA70
Formula
C38H71NO9
Exact Mass
Calculate m/z
685.512884
Sum Composition
HexCer 32:2;O3
Abbrev Chains
GlcCer 14:2;O2/18:0;O
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
Drosophila melanogaster (#7227)
Insecta (#50557)
Biochemical membrane lipidomics during Drosophila development.,
Dev Cell, 2013
Pubmed ID: 23260625

String Representations

InChiKey (Click to copy)
QCACSDFYKXIZEI-KCQMAQCKSA-N
InChi (Click to copy)
InChI=1S/C38H71NO9/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-32(42)37(46)39-30(31(41)26-24-22-20-18-12-10-8-6-4-2)29-47-38-36(45)35(44)34(43)33(28-40)48-38/h20,22,24,26,30-36,38,40-45H,3-19,21,23,25,27-29H2,1-2H3,(H,39,46)/b22-20+,26-24+/t30-,31+,32?,33+,34+,35-,36+,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(C(O)CCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/C=C/CCCCCCC

Other Databases

PubChem CID
70699251

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 1
Aromatic Rings 0
Rotatable Bonds 30
Van der Waals Molecular Volume 735.79
Topological Polar Surface Area 171.01
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 9
logP 8.21
Molar Refractivity 195.32

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Created at
-
Updated at
26th Jul 2021