Structure Database (LMSD)

Common Name
PC(26:2(5Z,9Z)/16:0)
Systematic Name
1-(5Z,9Z-hexacosadienoyl)-2-hexadecanoyl-sn-glycero-3-phosphocholine
Synonyms
  • PC(26:2/16:0)
  • PC(42:2)
  • PC(16:0_26:2)
LM ID
LMGP01011203
Formula
Exact Mass
Calculate m/z
869.687357
Sum Composition
Abbrev Chains
PC 16:0_26:2
Status
Active


Classification

Reactions

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Reactions graph legend

String Representations

InChiKey (Click to copy)
XMYNAHXVYJQGFF-ADCJFVABSA-N
InChi (Click to copy)
InChI=1S/C50H96NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-30-19-17-15-13-11-9-7-2/h28-29,34,36,48H,6-27,30-33,35,37-47H2,1-5H3/b29-28-,36-34-/t48-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCC)=O)COC(CCC/C=C\CC/C=C\CCCCCCCCCCCCCCCC)=O

Other Databases

LIPIDAT ID
10182
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 0
Aromatic Rings 0
Rotatable Bonds 48
Van der Waals Molecular Volume 964.15
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 15.49
Molar Refractivity 252.33

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.