Structure Database (LMSD)

Common Name
PC(O-18:1(9Z)/24:0)
Systematic Name
1-(9Z-octadecenyl)-2-tetracosanoyl-sn-glycero-3-phosphocholine
Synonyms
  • PC(O-42:1)
  • PC(O-18:1/24:0)
LM ID
LMGP01020269
Formula
Exact Mass
Calculate m/z
857.723742
Sum Composition
Abbrev Chains
PC O-18:1/24:0
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)
BSQIZOZBOXYNEW-WIEGMJJDSA-N
InChi (Click to copy)
InChI=1S/C50H100NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h21,23,49H,6-20,22,24-48H2,1-5H3/b23-21-/t49-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCCCCCCCCCC)=O)COCCCCCCCC/C=C\CCCCCCCC

Other Databases

YMDB ID
HMDB ID
PubChem CID
SwissLipids ID

Calculated Physicochemical Properties

Heavy Atoms 59
Rings 0
Aromatic Rings 0
Rotatable Bonds 49
Van der Waals Molecular Volume 960.64
Topological Polar Surface Area 94.12
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 8
logP 16.47
Molar Refractivity 252.77

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.