Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP0501AA24
Common NameGlcCer(d18:0/26:1(17Z))
Systematic NameN-(17Z-hexacosenoyl)-1-β-glucosyl-sphinganine
SynonymsC26:1DH GlcCer
Exact Mass
839.7214 (neutral)    Calculate m/z:
FormulaC50H97NO8
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassSimple Glc series [SP0501]
PubChem CID6321369
SWISSLIPIDS IDSLM:000398931
InChIKeyBSRSUMIOOGETSD-IAIZXCBMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C50H97NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34
-36-38-40-46(54)51-43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)44(53)39-37-35-3
3-31-29-27-16-14-12-10-8-6-4-2/h17-18,43-45,47-50,52-53,55-57H,3-16,19-42H2,1-2H
3,(H,51,54)/b18-17-/t43-,44+,45+,47+,48?,49?,50+/m0/s1
SMILES[C@](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=
O)[C@]([H])(O)CCCCCCCCCCCCCCC
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms59Rings1Aromatic Rings0Rotatable Bonds43
 van der Waals
Molecular Volume
937.24Topological Polar
Surface Area
150.78Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
8
 logP13.86Molar
Refractivity
248.92