Structure Database (LMSD)

Common Name
PA(17:2(9Z,12Z)/22:1(11Z))
Systematic Name
1-(9Z,12Z-heptadecadienoyl)-2-(11Z-docosenoyl)-glycero-3-phosphate
Synonyms
  • PA(39:3)
  • PA(17:2_22:1)
LM ID
LMGP10010302
Formula
Exact Mass
Calculate m/z
740.535608
Sum Composition
Abbrev Chains
PA 17:2_22:1
Status
Active (generated by computational methods)


Classification

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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Reactions graph legend

String Representations

InChiKey (Click to copy)
XEQVIHHWSWNQHY-RBZBSKMOSA-N
InChi (Click to copy)
InChI=1S/C42H77O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-42(44)50-40(39-49-51(45,46)47)38-48-41(43)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h10,12,16,18,20-21,40H,3-9,11,13-15,17,19,22-39H2,1-2H3,(H2,45,46,47)/b12-10-,18-16-,21-20-/t40-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCC/C=C\CCCCCCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\CCCC)=O

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 0
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 812.11
Topological Polar Surface Area 119.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 13.77
Molar Refractivity 212.71

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.