Structure database (LMSD)

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LM IDLMSP03020024
Common NamePE-Cer(d16:1(4E)/22:0)
Systematic NameN-(docosanoyl)-hexadecasphing-4-enine-1-phosphoethanolamine
SynonymsPE-Cer(d16:1/22:0)
Exact Mass
716.5832 (neutral)    Calculate m/z:
FormulaC40H81N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoethanolamines [SP0302]
PubChem CID70699007
SWISSLIPIDS IDSLM:000398647
InChIKeyAFSCCJYVWBFBSB-JXGHDCMNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C40H81N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-
40(44)42-38(37-48-49(45,46)47-36-35-41)39(43)33-31-29-27-25-23-14-12-10-8-6-4-2/
h31,33,38-39,43H,3-30,32,34-37,41H2,1-2H3,(H,42,44)(H,45,46)/b33-31+/t38-,39+/m0
/s1
SMILES[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCC
CC
StatusActive
ReferencesDrosophila membrane sphingolipids
Source: Xueli Guan, Markus R Wenk
Calculated physicochemical properties (?):
 Heavy Atoms49Rings0Aromatic Rings0Rotatable Bonds39
 van der Waals
Molecular Volume
789.85Topological Polar
Surface Area
131.11Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP12.82Molar
Refractivity
210.08