Structure Database (LMSD)

Common Name
PA(18:0/21:0)
Systematic Name
1-octadecanoyl-2-heneicosanoyl-glycero-3-phosphate
Synonyms
  • PA(39:0)
  • PA(18:0_21:0)
LM ID
LMGP10010317
Formula
Exact Mass
Calculate m/z
746.582558
Sum Composition
Abbrev Chains
PA 18:0_21:0
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)
XOOZXKKNCBZUPF-RRHRGVEJSA-N
InChi (Click to copy)
InChI=1S/C42H83O8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-42(44)50-40(39-49-51(45,46)47)38-48-41(43)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h40H,3-39H2,1-2H3,(H2,45,46,47)/t40-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCC)=O

Other Databases

PubChem CID
SwissLipids ID

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 0
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 820.03
Topological Polar Surface Area 119.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 14.44
Molar Refractivity 213.00

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.