Structure Database (LMSD)

Common Name
PC(P-18:1(9Z)/14:0)
Systematic Name
1-(1Z,9Z-octadecadienyl)-2-tetradecanoyl-sn-glycero-3-phosphocholine
Synonyms
  • PC(P-32:1)
  • PC(P-18:1/14:0)
LM ID
LMGP01030143
Formula
Exact Mass
Calculate m/z
715.551592
Sum Composition
Abbrev Chains
PC P-18:1/14:0
Status
Active


Classification

Reactions

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Reactions graph legend

References

Comments
Yeast Metabolome Database (http://www.ymdb.ca)

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Saccharomyces cerevisiae (#4932)
Saccharomycetes (#4891)
Imported from Yeast Metabolome Database (http://www.ymdb.ca)

String Representations

InChiKey (Click to copy)
SFNSPIOJURBSRT-KSQUMOCVSA-N
InChi (Click to copy)
InChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-17-15-13-11-9-7-2/h19-20,32,35,39H,6-18,21-31,33-34,36-38H2,1-5H3/b20-19-,35-32-/t39-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCC)=O)CO/C=C\CCCCCC/C=C\CCCCCCCC

Other Databases

YMDB ID
PubChem CID
SwissLipids ID

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 0
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 785.00
Topological Polar Surface Area 94.12
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 8
logP 12.41
Molar Refractivity 205.77

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.