Structure database (LMSD)

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LM IDLMSP03020030
Common NamePE-Cer(d14:2(4E,6E)/18:0)
Systematic NameN-(octadecanoyl)-4E,6E-tetradecasphingadienine-1-phosphoethanolamine
Synonyms-
Exact Mass
630.4737 (neutral)    Calculate m/z:
FormulaC34H67N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoethanolamines [SP0302]
PubChem CID70699013
InChIKeyUKXXTMRUGBOSFT-BCCQZUPASA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C34H67N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-34(38)36-32(
31-42-43(39,40)41-30-29-35)33(37)27-25-23-21-19-12-10-8-6-4-2/h21,23,25,27,32-33
,37H,3-20,22,24,26,28-31,35H2,1-2H3,(H,36,38)(H,39,40)/b23-21+,27-25+/t32-,33+/m
0/s1
SMILES[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/C=C/CCCCCCC
StatusActive
ReferencesDrosophila membrane sphingolipids
Source: Xueli Guan, Markus R Wenk
Calculated physicochemical properties (?):
 Heavy Atoms43Rings0Aromatic Rings0Rotatable Bonds32
 van der Waals
Molecular Volume
683.41Topological Polar
Surface Area
131.11Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP10.26Molar
Refractivity
182.28