Structure database (LMSD)

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LM IDLMSP03020027
Common NamePE-Cer(d16:1(4E)/22:1(13Z))
Systematic NameN-(13Z-docosenoyl)-hexadecasphing-4-enine-1-phosphoethanolamine
SynonymsPE-Cer(d16:1/22:1(13Z))
Exact Mass
714.5676 (neutral)    Calculate m/z:
FormulaC40H79N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoethanolamines [SP0302]
AbbrevPE-Cer 38:2;O2
Abbrev ChainsPE-Cer 16:1;O2/22:1
PubChem CID70699010
SWISSLIPIDS IDSLM:000398602
InChIKeyPITAMRNEPZRRCO-UTUCCEAMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C40H79N2O6P/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/h16-17,31,33,38-39,43H,3-15,18-30,32,34-37,41H2,1-2H3,(H,42,44)(H,45,46)/b17-16-,33-31+/t38-,39+/m0/s1
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SMILES
[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCC
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StatusActive
ReferencesDrosophila membrane sphingolipids
Source: Xueli Guan, Markus R Wenk
Calculated physicochemical properties (?):
 Heavy Atoms49Rings0Aromatic Rings0Rotatable Bonds38
 van der Waals
Molecular Volume
787.21Topological Polar
Surface Area
131.11Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP12.60Molar
Refractivity
209.98