Structure Database (LMSD)

Common Name
GlcCer(d16:1(4E)(15Me)/24:0(23-Me)(2OH)
Systematic Name
N-(2-hydroxy-23-methyltetracosanoyl)-1-β-glucosyl-15-methyl-4E-hexadecasphingenine
Synonyms
LM ID
LMSP05010194
Formula
C48H93NO9
Exact Mass
Calculate m/z
827.685034
Sum Composition
HexCer 42:1;O3
Abbrev Chains
GlcCer 17:1;O2/25:0;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
Caenorhabditis elegans (#6239)
Chromadorea (#119089)
The glycosylceramides of the nematode Caenorhabditis elegans contain an unusual, branched-chain sphingoid base.,
Lipids, 1995
Pubmed ID: 7651085

String Representations

InChiKey (Click to copy)
ZAUDNTUSGQNWJA-GOBHEJEKSA-N
InChi (Click to copy)
InChI=1S/C48H93NO9/c1-38(2)32-28-24-20-16-13-11-9-7-5-6-8-10-12-14-18-23-27-31-35-42(52)47(56)49-40(37-57-48-46(55)45(54)44(53)43(36-50)58-48)41(51)34-30-26-22-19-15-17-21-25-29-33-39(3)4/h30,34,38-46,48,50-55H,5-29,31-33,35-37H2,1-4H3,(H,49,56)/b34-30+/t40-,41+,42?,43+,44+,45-,46+,48+/m0/s1
SMILES (Click to copy)
C([C@H](NC(C(O)CCCCCCCCCCCCCCCCCCCCC(C)C)=O)[C@H](O)/C=C/CCCCCCCCCC(C)C)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

PubChem CID
171120277

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 1
Aromatic Rings
Rotatable Bonds 39
Van der Waals Molecular Volume 911.43
Topological Polar Surface Area 171.01
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 10
logP 12.05
Molar Refractivity 241.45

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Created at
14th Sep 2021
Updated at
14th Sep 2021