Structure database (LMSD)

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LM IDLMSP0501AA05
Common NameGlcCer(d18:1/18:0)
Systematic NameN-(octadecanoyl)-1-β-glucosyl-sphing-4-enine
SynonymsC18 GlcCer
Exact Mass
727.5962 (neutral)    Calculate m/z:
FormulaC42H81NO8
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassSimple Glc series [SP0501]
PubChem CID6321357
SWISSLIPIDS IDSLM:000395506
InChIKeyYMYQEDCYNANIPI-WKNYTNFBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C42H81NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34
-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8
-6-4-2/h29,31,35-37,39-42,44-45,47-49H,3-28,30,32-34H2,1-2H3,(H,43,46)/b31-29+/t
35-,36+,37+,39+,40?,41?,42+/m0/s1
SMILES[C@](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])
(O)/C=C/CCCCCCCCCCCCC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms51Rings1Aromatic Rings0Rotatable Bonds35
 van der Waals
Molecular Volume
798.84Topological Polar
Surface Area
150.78Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
8
 logP10.74Molar
Refractivity
211.98