Structure Database (LMSD)
Common Name
PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/19:1(9Z))
Systematic Name
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-(9Z-nonadecenoyl)-glycero-3-phosphate
Synonyms
- PA(41:7)
- PA(19:1_22:6)
3D model of PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/19:1(9Z))
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
Reactions
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String Representations
InChiKey (Click to copy)
JJLXRTKFBLKUQK-PTGCGOGASA-N
InChi (Click to copy)
InChI=1S/C44H73O8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-43(45)50-40-42(41-51-53(47,48)49)52-44(46)39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,26,28,32,34,42H,3-4,6,8-10,12,14-16,18,21,25,27,29-31,33,35-41H2,1-2H3,(H2,47,48,49)/b7-5-,13-11-,19-17-,23-22-,24-20-,28-26-,34-32-/t42-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCC/C=C\CCCCCCCCC)=O)COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
53
Rings
0
Aromatic Rings
0
Rotatable Bonds
38
Van der Waals Molecular Volume
836.15
Topological Polar Surface Area
119.36
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
8
logP
13.65
Molar Refractivity
221.57
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.