Structure database (LMSD)

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LM IDLMSP05010043
Common NameGlcCer(t18:1(8Z)/18:0(2OH[S]))
Systematic NameN-(2R-hydroxyoctadecanoyl)-1-β-glucosyl-4R-hydroxy-8Z-octadecasphingenine
Synonyms1-O-glucopyranosyl-2-N-2'-hydroxyoctadecanoyl-4-hydroxy-8-sphingenine
Exact Mass
759.5860 (neutral)    Calculate m/z:
FormulaC42H81NO10
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassSimple Glc series [SP0501]
PubChem CID134812538
InChIKeyDLDMUIKKXYPPMP-HKYHCBLJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C42H81NO10/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-35(46)41(51)43-3
3(32-52-42-40(50)39(49)38(48)36(31-44)53-42)37(47)34(45)29-27-25-23-21-19-16-14-
12-10-8-6-4-2/h21,23,33-40,42,44-50H,3-20,22,24-32H2,1-2H3,(H,43,51)/b23-21-/t33
-,34+,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@H](O)CCC/C=C\CCCCCCCCC
MS SpectraView MoNA MS spectra     
StatusActive
ReferencesCerebrosides and a Monoacylmonogalactosylglycerol from Clinacanthus nutans.
Pittaya Tuntiwachwuttikul, Yupa Pootaeng-on, Photchana Phansa, Walter Charles Taylor.Chemical and Pharmaceutical Bulletin. Volume 52, Issue 1, 2004, pp.27-32.

https://www.jstage.jst.go.jp/article/cpb/52/1/52_1_27/_article
Calculated physicochemical properties (?):
 Heavy Atoms53Rings1Aromatic Rings0Rotatable Bonds35
 van der Waals
Molecular Volume
816.42Topological Polar
Surface Area
191.24Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
11
 logP9.26Molar
Refractivity
215.79