Structure database (LMSD)

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LM IDLMSP03020020
Common NamePE-Cer(d16:1(4E)/18:0)
Systematic NameN-(octadecanoyl)-hexadecasphing-4-enine-1-phosphoethanolamine
SynonymsPE-Cer(d16:1/18:0)
Exact Mass
660.5206 (neutral)    Calculate m/z:
FormulaC36H73N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoethanolamines [SP0302]
PubChem CID70699003
SWISSLIPIDS IDSLM:000398657
InChIKeyGDQHRVHWCRZKOF-WSYRTZMQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C36H73N2O6P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-36(40)38-34(
33-44-45(41,42)43-32-31-37)35(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h27,29,34-35
,39H,3-26,28,30-33,37H2,1-2H3,(H,38,40)(H,41,42)/b29-27+/t34-,35+/m0/s1
SMILES[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCC
StatusActive
ReferencesDrosophila membrane sphingolipids
Source: Xueli Guan, Markus R Wenk
Calculated physicochemical properties (?):
 Heavy Atoms45Rings0Aromatic Rings0Rotatable Bonds35
 van der Waals
Molecular Volume
720.65Topological Polar
Surface Area
131.11Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP11.26Molar
Refractivity
191.61