Structure Database (LMSD)
Common Name
1-(13Z,16Z)-docosadienyl glycerone-3-phosphate
Systematic Name
1-(13Z,16Z-docosadienyl)-glycerone 3-phosphate
Synonyms
LM ID
LMGP22020013
Formula
Exact Mass
Calculate m/z
474.311028
Status
Active (generated by computational methods)
3D model of 1-(13Z,16Z)-docosadienyl glycerone-3-phosphate
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)
RBXRXEFPKNWXAZ-HZJYTTRNSA-N
InChi (Click to copy)
InChI=1S/C25H47O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30-23-25(26)24-31-32(27,28)29/h6-7,9-10H,2-5,8,11-24H2,1H3,(H2,27,28,29)/b7-6-,10-9-
SMILES (Click to copy)
C(=O)(COP(=O)(O)O)COCCCCCCCCCCCC/C=C\C/C=C\CCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
0
Aromatic Rings
0
Rotatable Bonds
24
Van der Waals Molecular Volume
505.71
Topological Polar Surface Area
93.06
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
6
logP
8.25
Molar Refractivity
132.84
Admin
Created at
19th Jul 2022
Updated at
19th Jul 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.