Structure Database (LMSD)

Common Name
PE 18:1(9Z)/0:0-d7
Systematic Name
1-(9Z-octadecenoyl-16,16,17,17,18,18,18-d7)-sn-glycero-3-phosphoethanolamine
Synonyms
  • 1-oleoyl(d7)-2-hydroxy-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02050078
Formula
C23H41D5NO7P
Exact Mass
Calculate m/z
486.345127
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
Predict MS/MS spectrum (Neg. Mode)

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
Monoacylglycerophosphoethanolamines [GP0205]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Synthetic deuterated standard

String Representations

InChiKey (Click to copy)
PYVRVRFVLRNJLY-CYJILQPHSA-N
InChi (Click to copy)
InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1/i1D3,2D2,3D2
SMILES (Click to copy)
[2H]C(CCCCC/C=C\CCCCCCCC(OC[C@](O)([H])COP(OCCN)(O)=O)=O)(C([2H])(C([2H])([2H])[2H])[2H])[2H]

Other Databases

PubChem CID
164387008
Avanti ID
791644-181-d7-lyso-pe

Calculated Physicochemical Properties

Heavy Atoms 32
Rings
Aromatic Rings
Rotatable Bonds 24
Van der Waals Molecular Volume 493.54
Topological Polar Surface Area 128.31
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 8
logP 6.62
Molar Refractivity 129.54

Admin

Created at
24th Mar 2025
Updated at
11th Nov 2025
LIPID MAPS® abbreviations for glycerophospholipids (GP)

The LIPID MAPS® glycerophospholipid abbreviations (PC, PE, etc.) are used here to refer to species with one or two radyl side-chains where the structures of the side chains are indicated within parentheses in the 'Headgroup(sn1/sn2)' format (e.g. PC(16:0/18:1(9Z)). By default, R stereochemistry at the C-2 carbon of glycerol and attachment of the headgroup at the sn3 position is assumed. Also, acyl chains are assumed by default. The 'O-' prefix is used to indicate the presence of an alkyl ether substituent e.g. PC(O-16:0/18:1(9Z)), whereas the 'P-' prefix is used for the 1Z-alkenyl ether (Plasmalogen) substituent e.g. PC(P-16:0/18:1(9Z)).

For molecules with opposite (S) stereochemistry at C2 of the glycerol group and attachment of the headgroup at the sn1 position, the stereochemistry specification of [S] is appended to the abbreviation. The 'Headgroup(sn3/sn2)' abbreviation format is used.

For molecules with unknown stereochemistry at the C-2 carbon of the glycerol group, the stereochemistry specification of [U] is appended to the abbreviation and the structure is drawn with C-2 stereochemistry unspecified.