Structure database (LMSD)

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LM IDLMSP00000007
Common NameCer(m18:1(4E)/22:0)
Systematic NameN-(docosanoyl)-1-deoxysphing-4-enine
SynonymsC22 1-deoxyCer
Exact Mass
605.6111 (neutral)    Calculate m/z:
FormulaC40H79NO2
CategorySphingolipids [SP]
Main ClassOther Sphingolipids [SP00]
Sub Class-
PubChem CID73242198
InChIKeyGIVCYRSEMPVPDJ-FZWDWFDPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C40H79NO2/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-4
0(43)41-38(3)39(42)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2/h34,36,38-39,42H,4-3
3,35,37H2,1-3H3,(H,41,43)/b36-34+/t38-,39+/m0/s1
SMILES[C@](C)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms43Rings0Aromatic Rings0Rotatable Bonds35
 van der Waals
Molecular Volume
723.86Topological Polar
Surface Area
49.33Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP13.50Molar
Refractivity
192.87