Structure database (LMSD)

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LM IDLMSP05010074
Common NameGlcCer(d18:2(4E,8Z)/24:0(2OH[R]))
Systematic NameN-(2R-hydroxydocosanoyl)-1-β-glucosyl-4E,8Z-octadecasphingadienine
Synonyms1-O-glucopyranosyl-2-N-2'-hydroxyhexadecanoyl-4E,8Z-sphingadienine
Exact Mass
825.6694 (neutral)    Calculate m/z:
FormulaC48H91NO9
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassSimple Glc series [SP0501]
PubChem CID134812568
InChIKeyWJKBJBJBUDIMHM-SROKBCEHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C48H91NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37
-42(52)47(56)49-40(39-57-48-46(55)45(54)44(53)43(38-50)58-48)41(51)36-34-32-30-2
8-26-24-16-14-12-10-8-6-4-2/h26,28,34,36,40-46,48,50-55H,3-25,27,29-33,35,37-39H
2,1-2H3,(H,49,56)/b28-26-,36-34+/t40-,41+,42+,43+,44+,45?,46?,48+/m0/s1
SMILES[C@](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)([H])(NC([C@H](O)CCCCCCCCCCCCCCCCCCCCCC
)=O)[C@]([H])(O)/C=C/CC/C=C\CCCCCCCCC
StatusActive
ReferencesAnalysis of glucosylceramides from various sources by liquid chromatography-ion trap mass spectrometry. Sugawara, T., Aida, K., Duan, J. and Hirata, T. Journal of Oleo Science, Volume 59, Issue 7, 29 May 2010, pp. 387-394.

https://www.jstage.jst.go.jp/article/jos/59/7/59_7_387/_pdf/-char/en
Calculated physicochemical properties (?):
 Heavy Atoms58Rings1Aromatic Rings0Rotatable Bonds40
 van der Waals
Molecular Volume
908.79Topological Polar
Surface Area
171.01Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
10
 logP12.12Molar
Refractivity
241.49