Structure Database (LMSD)

Common Name
GlcCer(d15:2(4E,6E)/20:0(2OH))
Systematic Name
N-(2-hydroxy-eicosanoyl)-1-β-glucosyl-4E,6E-pentadecasphingadienine
Synonyms
LM ID
LMSP0501AA74
Formula
C41H77NO9
Exact Mass
Calculate m/z
727.559834
Sum Composition
HexCer 35:2;O3
Abbrev Chains
GlcCer 15:2;O2/20:0;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)
BNKKBXVEPWBZOS-BNJTXGAHSA-N
InChi (Click to copy)
InChI=1S/C41H77NO9/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-35(45)40(49)42-33(32-50-41-39(48)38(47)37(46)36(31-43)51-41)34(44)29-27-25-23-21-14-12-10-8-6-4-2/h23,25,27,29,33-39,41,43-48H,3-22,24,26,28,30-32H2,1-2H3,(H,42,49)/b25-23+,29-27+/t33-,34+,35?,36+,37+,38-,39+,41+/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)CCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/C=C/CCCCCCCC

Other Databases

PubChem CID
70699255

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 1
Aromatic Rings 0
Rotatable Bonds 33
Van der Waals Molecular Volume 787.69
Topological Polar Surface Area 171.01
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 9
logP 9.38
Molar Refractivity 209.18

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Created at
-
Updated at
26th Jul 2021