Structure database (LMSD)

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LM IDLMSP0501AA06
Common NameGlcCer(d18:1/20:0)
Systematic NameN-(eicosanoyl)-1-β-glucosyl-sphing-4-enine
SynonymsC20 GlcCer
Exact Mass
755.6275 (neutral)    Calculate m/z:
FormulaC44H85NO8
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassSimple Glc series [SP0501]
PubChem CID6321358
SWISSLIPIDS IDSLM:000395498
InChIKeyDFELABABMXOKTD-QIKWIXAXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C44H85NO8/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-40(48)45
-37(36-52-44-43(51)42(50)41(49)39(35-46)53-44)38(47)33-31-29-27-25-23-21-16-14-1
2-10-8-6-4-2/h31,33,37-39,41-44,46-47,49-51H,3-30,32,34-36H2,1-2H3,(H,45,48)/b33
-31+/t37-,38+,39+,41+,42?,43?,44+/m0/s1
SMILES[C@](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H
])(O)/C=C/CCCCCCCCCCCCC
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms53Rings1Aromatic Rings0Rotatable Bonds37
 van der Waals
Molecular Volume
833.44Topological Polar
Surface Area
150.78Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
8
 logP11.52Molar
Refractivity
221.22