Structure Database (LMSD)
Common Name
OKOOA-PC
Systematic Name
1-(9Z-octadecenoyl)-2-(5,8-dioxo-6E-octenoyl)-sn-glycero-3-phosphocholine
Synonyms
LM ID
LMGP20010035
Formula
Exact Mass
Calculate m/z
673.395487
Sum Composition
Status
Active
3D model of OKOOA-PC
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
String Representations
InChiKey (Click to copy)
WNAATOSKONAYRZ-GWQQNOTJSA-N
InChi (Click to copy)
InChI=1S/C34H60NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-33(38)42-29-32(30-44-46(40,41)43-28-26-35(2,3)4)45-34(39)25-20-22-31(37)23-21-27-36/h12-13,21,23,27,32H,5-11,14-20,22,24-26,28-30H2,1-4H3/b13-12-,23-21+/t32-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCC(=O)/C=C/C=O)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
46
Rings
0
Aromatic Rings
0
Rotatable Bonds
33
Van der Waals Molecular Volume
699.65
Topological Polar Surface Area
145.33
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
11
logP
7.61
Molar Refractivity
179.23
Admin
Created at
-
Updated at
8th Nov 2024
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.