Structure Database (LMSD)

Common Name
PE 15:0/18:1(9Z)-d7
Systematic Name
1-pentadecanoyl-2-(9Z-octadecenoyl-16,16,17,17,18,18,18-d7)-sn-glycero-3-phosphoethanolamine
Synonyms
  • 1-pentadecanoyl-2-oleoyl(d7)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02011284
Formula
C38H69D5NO8P
Exact Mass
Calculate m/z
710.559143
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]
Diacylglycerophosphoethanolamines [GP0201]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
ADCNXGARWPJRBV-MCFUPEGSSA-N
InChi (Click to copy)
InChI=1S/C38H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39)34-44-37(40)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,36H,3-16,19-35,39H2,1-2H3,(H,42,43)/b18-17-/t36-/m1/s1/i1D3,3D2,5D2
SMILES (Click to copy)
[2H]C(C(CCCCC/C=C\CCCCCCCC(O[C@@](COC(=O)CCCCCCCCCCCCCC)([H])COP(OCCN)(O)=O)=O)([2H])[2H])(C([2H])([2H])[2H])[2H]

Other Databases

PubChem CID
164190918
Avanti ID
791638-150-181-d7-pe

Calculated Physicochemical Properties

Heavy Atoms 48
Rings
Aromatic Rings
Rotatable Bonds 39
Van der Waals Molecular Volume 759.19
Topological Polar Surface Area 134.38
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 9
logP 12.26
Molar Refractivity 199.10

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.