Structure database (LMSD)

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LM IDLMSP03020015
Common NamePE-Cer(d15:1(4E)/18:0)
Systematic NameN-(octadecanoyl)-pentadecasphing-4-enine-1-phosphoethanolamine
SynonymsPE-Cer(d15:1/18:0)
Exact Mass
646.5050 (neutral)    Calculate m/z:
FormulaC35H71N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoethanolamines [SP0302]
PubChem CID70698998
InChIKeyAOAXBOCFELXPSU-FEBLJDHQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C35H71N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-35(39)37-33(
32-43-44(40,41)42-31-30-36)34(38)28-26-24-22-20-14-12-10-8-6-4-2/h26,28,33-34,38
H,3-25,27,29-32,36H2,1-2H3,(H,37,39)(H,40,41)/b28-26+/t33-,34+/m0/s1
SMILES[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCC
StatusActive
ReferencesDrosophila membrane sphingolipids
Source: Xueli Guan, Markus R Wenk
Calculated physicochemical properties (?):
 Heavy Atoms44Rings0Aromatic Rings0Rotatable Bonds34
 van der Waals
Molecular Volume
703.35Topological Polar
Surface Area
131.11Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP10.87Molar
Refractivity
186.99