Structure Database (LMSD)
Common Name
PT(18:0/18:1(9Z))
Systematic Name
1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphothreonine
Synonyms
- PT(18:0/18:1)
LM ID
LMGP00000048
Formula
Exact Mass
Calculate m/z
803.567637
Sum Composition
Abbrev Chains
PT 18:0_18:1
Status
Active
3D model of PT(18:0/18:1(9Z))
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)
JCPKXFTVRMCKTE-XSKLXBKRSA-N
InChi (Click to copy)
InChI=1S/C43H82NO10P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(45)51-36-39(37-52-55(49,50)54-38(3)42(44)43(47)48)53-41(46)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h19,21,38-39,42H,4-18,20,22-37,44H2,1-3H3,(H,47,48)(H,49,50)/b21-19-/t38-,39-,42+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)[C@@H](C)OP(OC[C@]([H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCC)=O)(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
0
Aromatic Rings
0
Rotatable Bonds
43
Van der Waals Molecular Volume
860.63
Topological Polar Surface Area
171.68
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
11
logP
13.27
Molar Refractivity
224.15
Admin
Created at
-
Updated at
22nd Oct 2024
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.