Structure Database (LMSD)

Common Name
GlcCer(d16:1(4E)(15Me)/22:0(21Me)(2OH)
Systematic Name
N-(2-hydroxy-21-methyldocosanoyl)-1-β-glucosyl-15-methyl-4E-hexadecasphingenine
Synonyms
LM ID
LMSP05010192
Formula
C46H89NO9
Exact Mass
Calculate m/z
799.653734
Sum Composition
HexCer 40:1;O3
Abbrev Chains
GlcCer 17:1;O2/23:0: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)
CIOHXBIRIZQRMR-LLNLQJKLSA-N
InChi (Click to copy)
InChI=1S/C46H89NO9/c1-36(2)30-26-22-18-14-11-9-7-5-6-8-10-12-16-21-25-29-33-40(50)45(54)47-38(35-55-46-44(53)43(52)42(51)41(34-48)56-46)39(49)32-28-24-20-17-13-15-19-23-27-31-37(3)4/h28,32,36-44,46,48-53H,5-27,29-31,33-35H2,1-4H3,(H,47,54)/b32-28+/t38-,39+,40?,41+,42+,43-,44+,46+/m0/s1
SMILES (Click to copy)
C([C@H](NC(C(O)CCCCCCCCCCCCCCCCCCC(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
171120275

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 1
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 876.83
Topological Polar Surface Area 171.01
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 10
logP 11.27
Molar Refractivity 232.21

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