Structure database (LMSD)

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LM IDLMSP0501AA01
Common NameGlcCer(d18:1/12:0)
Systematic NameN-(dodecanoyl)-1-β-glucosyl-sphing-4-enine
Synonyms-
Exact Mass
643.5023 (neutral)    Calculate m/z:
FormulaC36H69NO8
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassSimple Glc series [SP0501]
PubChem CID5771774
SWISSLIPIDS IDSLM:000395497
InChIKeyIYCYEZLMOLRFAN-MMYIVCENSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C36H69NO8/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(39)29(28-44-36-35(43)34(42)33(41)31(27-38)45-36)37-32(40)26-24-22-20-17-12-10-8-6-4-2/h23,25,29-31,33-36,38-39,41-43H,3-22,24,26-28H2,1-2H3,(H,37,40)/b25-23+/t29-,30+,31+,33+,34?,35?,36+/m0/s1
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SMILES
CCCCCCCCCCCC(N[C@@]([H])(CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)[C@@](O)([H])/C=C/CCCCCCCCCCCCC)=O
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MS SpectraView MoNA MS spectra     
MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms45Rings1Aromatic Rings0Rotatable Bonds29
 van der Waals
Molecular Volume
695.04Topological Polar
Surface Area
150.78Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
8
 logP8.40Molar
Refractivity
184.28