Structure Database (LMSD)

Common Name
PI(14:0/17:2(9Z,12Z))
Systematic Name
1-tetradecanoyl-2-(9Z,12Z-heptadecadienoyl)-glycero-3-phospho-(1'-myo-inositol)
Synonyms
  • PI(31:2)
  • PI(14:0_17:2)
LM ID
LMGP06010066
Formula
Exact Mass
Calculate m/z
792.478883
Sum Composition
Abbrev Chains
PI 14:0_17:2
Status
Active (generated by computational methods)


Classification

Reactions

Filter by species:
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.
Click on an edge to display the reaction(s).
Reactions graph legend

String Representations

InChiKey (Click to copy)
CMGRRIWOHGETEU-CDBSWZAPSA-N
InChi (Click to copy)
InChI=1S/C40H73O13P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-34(42)52-32(30-50-33(41)28-26-24-22-20-18-14-12-10-8-6-4-2)31-51-54(48,49)53-40-38(46)36(44)35(43)37(45)39(40)47/h9,11,15-16,32,35-40,43-47H,3-8,10,12-14,17-31H2,1-2H3,(H,48,49)/b11-9-,16-15-/t32-,35-,36-,37+,38-,39-,40-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)(COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)COC(CCCCCCCCCCCCC)=O

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 1
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 811.74
Topological Polar Surface Area 209.51
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 9.63
Molar Refractivity 211.77

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.