Structure Database (LMSD)
Common Name
PI(18:3(6Z,9Z,12Z)/13:0)
Systematic Name
1-(6Z,9Z,12Z-octadecatrienoyl)-2-tridecanoyl-glycero-3-phospho-(1'-myo-inositol)
Synonyms
- PI(31:3)
- PI(13:0_18:3)
LM ID
LMGP06010335
Formula
Exact Mass
Calculate m/z
790.463233
Sum Composition
Abbrev Chains
PI 13:0_18:3
Status
Active (generated by computational methods)
3D model of PI(18:3(6Z,9Z,12Z)/13:0)
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
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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String Representations
InChiKey (Click to copy)
ZXUKQEMBSFEDOC-GNELBLPBSA-N
InChi (Click to copy)
InChI=1S/C40H71O13P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-33(41)50-30-32(52-34(42)29-27-25-23-20-14-12-10-8-6-4-2)31-51-54(48,49)53-40-38(46)36(44)35(43)37(45)39(40)47/h11,13,16-17,19,21,32,35-40,43-47H,3-10,12,14-15,18,20,22-31H2,1-2H3,(H,48,49)/b13-11-,17-16-,21-19-/t32-,35-,36-,37+,38-,39-,40-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCCC)=O)(COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
54
Rings
1
Aromatic Rings
0
Rotatable Bonds
34
Van der Waals Molecular Volume
809.10
Topological Polar Surface Area
209.51
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
13
logP
9.41
Molar Refractivity
211.67
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.