Structure database (LMSD)

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LM IDLMSP0501AA21
Common NameGlcCer(d18:0/22:0)
Systematic NameN-(docosanoyl)-1-β-glucosyl-sphinganine
SynonymsC22DH GlcCer
Exact Mass
785.6745 (neutral)    Calculate m/z:
FormulaC46H91NO8
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassSimple Glc series [SP0501]
PubChem CID6321366
SWISSLIPIDS IDSLM:000398967
InChIKeyBCRCIDJHDMYLDJ-NAZGPFDPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C46H91NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42
(50)47-39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)40(49)35-33-31-29-27-25-23-1
6-14-12-10-8-6-4-2/h39-41,43-46,48-49,51-53H,3-38H2,1-2H3,(H,47,50)/t39-,40+,41+
,43+,44?,45?,46+/m0/s1
SMILES[C@](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@](
[H])(O)CCCCCCCCCCCCCCC
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms55Rings1Aromatic Rings0Rotatable Bonds40
 van der Waals
Molecular Volume
870.68Topological Polar
Surface Area
150.78Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
8
 logP12.53Molar
Refractivity
230.55