Structure Database (LMSD)

Common Name
PS(20:1(11Z)/20:0)
Systematic Name
1-(11Z-eicosenoyl)-2-eicosanoyl-glycero-3-phosphoserine
Synonyms
  • PS(40:1)
  • PS(20:0_20:1)
LM ID
LMGP03010547
Formula
Exact Mass
Calculate m/z
845.614587
Sum Composition
Abbrev Chains
PS 20:0_20:1
Status
Active (generated by computational methods)


Classification

Reactions

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Reactions graph legend

String Representations

InChiKey (Click to copy)
ZIEVTBRDLYQAEM-MXAADINQSA-N
InChi (Click to copy)
InChI=1S/C46H88NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,42-43H,3-16,18,20-41,47H2,1-2H3,(H,50,51)(H,52,53)/b19-17-/t42-,43+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCC/C=C\CCCCCCCC)=O)(=O)O

Other Databases

HMDB ID
PubChem CID
SwissLipids ID

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 0
Aromatic Rings 0
Rotatable Bonds 47
Van der Waals Molecular Volume 912.53
Topological Polar Surface Area 171.68
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 14.44
Molar Refractivity 238.00

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.