Structure Database (LMSD)

Common Name
PE(P-14:0(13Me)/14:0(13Me))
Systematic Name
1-(13-methyl-1Z-tetradecenyl)-2-(13-methyl-tetradecanonyl)-sn-glycero-3-phosphoethanolamine
Synonyms
  • PE(P-15:0/15:0)
LM ID
LMGP02030096
Formula
Exact Mass
Calculate m/z
647.488992
Sum Composition
Abbrev Chains
PE P-15:0/15:0
Status
Active

Classification

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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Reactions graph legend

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Myxococcus xanthus (#34)
Myxococcia (#32015)
Separation and identification of diacylglycerols containing branched chain fatty acids by liquid chromatography-mass spectrometry.,
J Chromatogr A, 2021
Pubmed ID: 33223151

String Representations

InChiKey (Click to copy)
WFCKUURGYDSXHH-ILIIBKBHSA-N
InChi (Click to copy)
InChI=1S/C35H70NO7P/c1-32(2)24-20-16-12-8-5-6-11-15-19-23-28-40-30-34(31-42-44(38,39)41-29-27-36)43-35(37)26-22-18-14-10-7-9-13-17-21-25-33(3)4/h23,28,32-34H,5-22,24-27,29-31,36H2,1-4H3,(H,38,39)/b28-23-/t34-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCC(C)C)=O)CO/C=C\CCCCCCCCCCC(C)C

Other Databases

CHEBI ID
PubChem CID
SwissLipids ID

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 0
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 701.14
Topological Polar Surface Area 117.31
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 11.62
Molar Refractivity 184.72

Admin

Created at
4th Mar 2021
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.