Structure Database (LMSD)
Common Name
PE-NMe2(12:0/12:0)
Systematic Name
1,2-didodecanoyl-sn-glycero-3-phospho-N,N-dimethylethanolamine
Synonyms
- Dodecanoic acid, 1-(3-hydroxy-7-methyl-3-oxido-2,4-dioxa-7-aza-3-phosphaoct-1-yl)-1,2-ethanediyl ester, (R)-
- PE-NMe2(24:0)
- PE-NMe2(12:0/12:0)
LM ID
LMGP02010313
Formula
Exact Mass
Calculate m/z
607.421307
Sum Composition
Abbrev Chains
PE-NMe2 12:0/12:0
Status
Curated
3D model of PE-NMe2(12:0/12:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
ROICEQCKKOCYBX-GDLZYMKVSA-N
InChi (Click to copy)
InChI=1S/C31H62NO8P/c1-5-7-9-11-13-15-17-19-21-23-30(33)37-27-29(28-39-41(35,36)38-26-25-32(3)4)40-31(34)24-22-20-18-16-14-12-10-8-6-2/h29H,5-28H2,1-4H3,(H,35,36)/t29-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN(C)C)([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCCCCCC)=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
41
Rings
0
Aromatic Rings
0
Rotatable Bonds
32
Van der Waals Molecular Volume
640.73
Topological Polar Surface Area
111.60
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
9
logP
9.57
Molar Refractivity
167.14
Admin
Created at
-
Updated at
25th Apr 2022
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.
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.