Structure Database (LMSD)
Common Name
PS(P-20:0/14:0)
Systematic Name
1-(1Z-eicosenyl)-2-tetradecanoyl-glycero-3-phosphoserine
Synonyms
- PS(P-34:0)
- PS(P-20:0/14:0)
LM ID
LMGP03030058
Formula
Exact Mass
Calculate m/z
747.541422
Sum Composition
Abbrev Chains
PS P-20:0/14:0
Status
Active (generated by computational methods)
3D model of PS(P-20:0/14:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
GXVYOBKMEXJUFR-PBSRCHRYSA-N
InChi (Click to copy)
InChI=1S/C40H78NO9P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-47-34-37(35-48-51(45,46)49-36-38(41)40(43)44)50-39(42)32-30-28-26-24-22-14-12-10-8-6-4-2/h31,33,37-38H,3-30,32,34-36,41H2,1-2H3,(H,43,44)(H,45,46)/b33-31-/t37-,38+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCCC)=O)CO/C=C\CCCCCCCCCCCCCCCCCC)(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
51
Rings
0
Aromatic Rings
0
Rotatable Bonds
41
Van der Waals Molecular Volume
802.58
Topological Polar Surface Area
154.61
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
9
logP
12.92
Molar Refractivity
209.91
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.
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.