Structure Database (LMSD)

Common Name
GlcCer(d16:1(4E)(15Me)/23:0(22Me)(2OH)
Systematic Name
N-(2-hydroxy-22-methyltricosanoyl)-1-β-glucosyl-15-methyl-4E-hexadecasphingenine
Synonyms
LM ID
LMSP05010193
Formula
C47H91NO9
Exact Mass
Calculate m/z
813.669384
Sum Composition
HexCer 41:1;O3
Abbrev Chains
GlcCer 17:1;O2/24:0;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)
ABFUOIJMRNKIRK-LANLTMMESA-N
InChi (Click to copy)
InChI=1S/C47H91NO9/c1-37(2)31-27-23-19-15-12-10-8-6-5-7-9-11-13-17-22-26-30-34-41(51)46(55)48-39(36-56-47-45(54)44(53)43(52)42(35-49)57-47)40(50)33-29-25-21-18-14-16-20-24-28-32-38(3)4/h29,33,37-45,47,49-54H,5-28,30-32,34-36H2,1-4H3,(H,48,55)/b33-29+/t39-,40+,41?,42+,43+,44-,45+,47+/m0/s1
SMILES (Click to copy)
C([C@H](NC(C(O)CCCCCCCCCCCCCCCCCCCC(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
171120276

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 1
Aromatic Rings
Rotatable Bonds 38
Van der Waals Molecular Volume 894.13
Topological Polar Surface Area 171.01
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 10
logP 11.66
Molar Refractivity 236.83

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