Structure Database (LMSD)

Common Name
PE(17:2(9Z,12Z)/17:0)
Systematic Name
1-(9Z,12Z-heptadecadienoyl)-2-heptadecanoyl-glycero-3-phosphoethanolamine
Synonyms
  • PE(34:2)
  • PE(17:0_17:2)
LM ID
LMGP02010599
Formula
Exact Mass
Calculate m/z
715.515207
Sum Composition
Abbrev Chains
PE 17:0_17:2
Status
Active (generated by computational methods)


Classification

Reactions

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Reactions graph legend

String Representations

InChiKey (Click to copy)
VIRFZZCEYTUSRJ-WFRZNGAASA-N
InChi (Click to copy)
InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,15,17,37H,3-8,10,12-14,16,18-36,40H2,1-2H3,(H,43,44)/b11-9-,17-15-/t37-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\CCCC)=O

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 773.85
Topological Polar Surface Area 134.38
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 12.42
Molar Refractivity 203.63

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.