Structure Database (LMSD)
Common Name
PC(34:6(16Z,19Z,22Z,24Z,28Z,31Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-(16Z,19Z,22Z,24Z,28Z,31Z-tetratriacontahexaenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z- docosahexaenoyl)-glycero-3-phosphocholine
Synonyms
LM ID
LMGP01012246
Formula
Exact Mass
Calculate m/z
1045.749957
Sum Composition
Status
Active
3D model of PC(34:6(16Z,19Z,22Z,24Z,28Z,31Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
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)
RDHQFWBHLRGWPZ-XCFHNWCUSA-N
InChi (Click to copy)
InChI=1S/C64H104NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-34-35-36-37-39-40-42-44-46-48-50-52-54-56-63(66)70-60-62(61-72-74(68,69)71-59-58-65(3,4)5)73-64(67)57-55-53-51-49-47-45-43-41-38-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,21-24,26-27,29-30,32-33,38,41,45,47,51,53,62H,6-7,12-13,18-20,25,28,31,34-37,39-40,42-44,46,48-50,52,54-61H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,23-21-,24-22-,27-26-,30-29-,33-32-,41-38-,47-45-,53-51-/t62-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C=C/CC/C=C\C/C=C\CC)=O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
74
Rings
0
Aromatic Rings
0
Rotatable Bonds
52
Van der Waals Molecular Volume
1179.95
Topological Polar Surface Area
111.19
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
9
logP
18.71
Molar Refractivity
316.02
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.