Structure Database (LMSD)

Common Name
PA(20:0/22:1(11Z))
Systematic Name
1-eicosanoyl-2-(11Z-docosenoyl)-glycero-3-phosphate
Synonyms
  • PA(42:1)
  • PA(20:0_22:1)
LM ID
LMGP10010523
Formula
Exact Mass
Calculate m/z
786.613858
Sum Composition
Abbrev Chains
PA 20:0_22:1
Status
Active (generated by computational methods)


Classification

Reactions

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Reactions graph legend

String Representations

InChiKey (Click to copy)
HQTUXBNSGDLSFN-CHHOUSFJSA-N
InChi (Click to copy)
InChI=1S/C45H87O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(47)53-43(42-52-54(48,49)50)41-51-44(46)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h21-22,43H,3-20,23-42H2,1-2H3,(H2,48,49,50)/b22-21-/t43-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCC/C=C\CCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCC)=O

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 0
Aromatic Rings 0
Rotatable Bonds 45
Van der Waals Molecular Volume 869.29
Topological Polar Surface Area 119.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 15.39
Molar Refractivity 226.75

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.