Structure Database (LMSD)

Common Name
PG(14:0(13Me)/14:0(13Me))
Systematic Name
1,2-(13-methyl-tetradecanoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms
  • PG(15:0/15:0)
LM ID
LMGP04010994
Formula
Exact Mass
Calculate m/z
694.478488
Sum Composition
Status
Active

Classification

Reactions

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Reactions graph legend

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Kocuria (#57493)
Actinomycetes (#1760)
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)
SELNTDYZWONENC-SZAHLOSFSA-N
InChi (Click to copy)
InChI=1S/C36H71O10P/c1-31(2)23-19-15-11-7-5-9-13-17-21-25-35(39)43-29-34(30-45-47(41,42)44-28-33(38)27-37)46-36(40)26-22-18-14-10-6-8-12-16-20-24-32(3)4/h31-34,37-38H,5-30H2,1-4H3,(H,41,42)/t33-,34+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCCCCC(C)C)=O)COC(CCCCCCCCCCCC(C)C)=O)(=O)O

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 0
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 733.81
Topological Polar Surface Area 148.82
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 10.70
Molar Refractivity 189.76

Admin

Created at
15th Feb 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.