Structure Database (LMSD)

Common Name
PI(21:0/21:0)
Systematic Name
1,2-diheneicosanoyl-sn-glycero-3-phospho-(1'-myo-inositol)
Synonyms
  • PI(42:0)
  • PI(21:0/21:0)
LM ID
LMGP06010820
Formula
Exact Mass
Calculate m/z
950.682333
Sum Composition
Abbrev Chains
PI 21:0/21:0
Status
Active (generated by computational methods)


Classification

Reactions

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Reactions graph legend

String Representations

InChiKey (Click to copy)
PFMDVMCPYQZWCP-SUAZLKCSSA-N
InChi (Click to copy)
InChI=1S/C51H99O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43,46-51,54-58H,3-42H2,1-2H3,(H,59,60)/t43-,46-,47-,48+,49-,50-,51-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)COC(CCCCCCCCCCCCCCCCCCCC)=O

Other Databases

PubChem CID
SwissLipids ID

Calculated Physicochemical Properties

Heavy Atoms 65
Rings 1
Aromatic Rings 0
Rotatable Bonds 48
Van der Waals Molecular Volume 1007.32
Topological Polar Surface Area 209.51
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 14.37
Molar Refractivity 262.74

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.