Structure Database (LMSD)

Common Name
GlcCer(d15:2(4E,6E)/22:0(2OH))
Systematic Name
N-(2-hydroxy-docosanoyl)-1-β-glucosyl-4E,6E-pentadecasphingadienine
Synonyms
LM ID
LMSP0501AA75
Formula
C43H81NO9
Exact Mass
Calculate m/z
755.591134
Sum Composition
HexCer 37:2;O3
Abbrev Chains
GlcCer 15:2;O2/22:0;O
Status
Curated
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)
FHVYEFZGKBGDMF-IHXQGWQRSA-N
InChi (Click to copy)
InChI=1S/C43H81NO9/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-37(47)42(51)44-35(34-52-43-41(50)40(49)39(48)38(33-45)53-43)36(46)31-29-27-25-23-14-12-10-8-6-4-2/h25,27,29,31,35-41,43,45-50H,3-24,26,28,30,32-34H2,1-2H3,(H,44,51)/b27-25+,31-29+/t35-,36+,37?,38+,39+,40-,41+,43+/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)CCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/C=C/CCCCCCCC

Other Databases

PubChem CID
70699256

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 1
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 822.29
Topological Polar Surface Area 171.01
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 9
logP 10.16
Molar Refractivity 218.41

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Created at
-
Updated at
26th Jul 2021