Structure database (LMSD)

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LM IDLMSP05010066
Common NameGlcCer(d18:2(4E,8E)/18:0(2OH[R]))
Systematic NameN-(2R-hydroxyoctadecanoyl)-1-β-glucosyl-4E,8E-octadecasphingadienine
Synonyms1-O-glucopyranosyl-2-N-2'-hydroxyoctadecanoyl-4E,8E-sphingadienine
Exact Mass
741.5755 (neutral)    Calculate m/z:
FormulaC42H79NO9
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassSimple Glc series [SP0501]
PubChem CID134812560
InChIKeyBLFKVICPDXPVLY-MNMHFZKZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C42H79NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(46)41(50)43-34
(33-51-42-40(49)39(48)38(47)37(32-44)52-42)35(45)30-28-26-24-22-20-18-16-14-12-1
0-8-6-4-2/h20,22,28,30,34-40,42,44-49H,3-19,21,23-27,29,31-33H2,1-2H3,(H,43,50)/
b22-20+,30-28+/t34-,35+,36+,37+,38+,39?,40?,42+/m0/s1
SMILES[C@](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)([H])(NC([C@H](O)CCCCCCCCCCCCCCCC)=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 Atoms52Rings1Aromatic Rings0Rotatable Bonds34
 van der Waals
Molecular Volume
804.99Topological Polar
Surface Area
171.01Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
10
 logP9.77Molar
Refractivity
213.79