Structure Database (LMSD)
Common Name
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/21:0)
Systematic Name
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-heneicosanoyl-glycero-3-phosphocholine
Synonyms
- PC(43:6)
- PC(21:0_22:6)
LM ID
LMGP01012121
Formula
Exact Mass
Calculate m/z
875.640407
Sum Composition
Abbrev Chains
PC 21:0_22:6
Status
Active (generated by computational methods)
3D model of PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/21:0)
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
Reactions
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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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String Representations
InChiKey (Click to copy)
WFGUFVINDDCAQY-SGWBBUBPSA-N
InChi (Click to copy)
InChI=1S/C51H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52(3,4)5)60-51(54)44-42-40-38-36-34-32-30-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26,28,31,33,37,39,49H,6-7,9,11-13,15,17-19,21,23-25,27,29-30,32,34-36,38,40-48H2,1-5H3/b10-8-,16-14-,22-20-,28-26-,33-31-,39-37-/t49-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCCCCCCC)=O)COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
61
Rings
0
Aromatic Rings
0
Rotatable Bonds
45
Van der Waals Molecular Volume
970.89
Topological Polar Surface Area
111.19
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
9
logP
14.98
Molar Refractivity
256.57
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.