Structure database (LMSD)

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LM IDLMSP03020037
Common NamePE-Cer(d14:2(4E,6E)/24:1(15Z))
Systematic NameN-(15Z-tetracosenoyl)-4E,6E-tetradecasphingadienine-1-phosphoethanolamine
Synonyms-
Exact Mass
712.5519 (neutral)    Calculate m/z:
FormulaC40H77N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoethanolamines [SP0302]
PubChem CID70699020
InChIKeyQFUFVSYJHLNTNO-NSKPGURMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C40H77N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-
32-34-40(44)42-38(37-48-49(45,46)47-36-35-41)39(43)33-31-29-27-25-12-10-8-6-4-2/
h15-16,27,29,31,33,38-39,43H,3-14,17-26,28,30,32,34-37,41H2,1-2H3,(H,42,44)(H,45
,46)/b16-15-,29-27+,33-31+/t38-,39+/m0/s1
SMILES[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/C=C/
CCCCCCC
StatusActive
ReferencesDrosophila membrane sphingolipids
Source: Xueli Guan, Markus R Wenk
Calculated physicochemical properties (?):
 Heavy Atoms49Rings0Aromatic Rings0Rotatable Bonds37
 van der Waals
Molecular Volume
784.57Topological Polar
Surface Area
131.11Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP12.37Molar
Refractivity
209.89