Structure database (LMSD)

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LM IDLMSP05010044
Common NameGlcCer(t18:1(8Z)/20:0(2OH[S]))
Systematic NameN-(2R-hydroxyicosanoyl)-1-β-glucosyl-4R-hydroxy-8Z-octadecasphingenine
Synonyms1-O-glucopyranosyl-2-N-2'-hydroxyicosanoyl-4-hydroxy-8-sphingenine
Exact Mass
787.6173 (neutral)    Calculate m/z:
FormulaC44H85NO10
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassSimple Glc series [SP0501]
PubChem CID134812539
InChIKeyXDPGHZOYKFTKIY-GOUBKYLXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C44H85NO10/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-37(48)43(5
3)45-35(34-54-44-42(52)41(51)40(50)38(33-46)55-44)39(49)36(47)31-29-27-25-23-21-
16-14-12-10-8-6-4-2/h23,25,35-42,44,46-52H,3-22,24,26-34H2,1-2H3,(H,45,53)/b25-2
3-/t35-,36+,37+,38+,39-,40+,41?,42?,44+/m0/s1
SMILES[C@](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)([H])(NC([C@H](O)CCCCCCCCCCCCCCCCCC)=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 Atoms55Rings1Aromatic Rings0Rotatable Bonds37
 van der Waals
Molecular Volume
851.02Topological Polar
Surface Area
191.24Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
11
 logP10.04Molar
Refractivity
225.02