Structure Database (LMSD)

Common Name
PC 17:0/0:0-d5
Systematic Name
1-heptadecanoyl-sn-glycero-3-phosphocholine-1,1,2,3,3-d5
Synonyms
  • 1-heptadecanoyl-2-hydroxy-sn-glycero(d5)-3-phosphocholine
LM ID
LMGP01050155
Formula
C25H47D5NO7P
Exact Mass
Calculate m/z
514.379524
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
Predict MS/MS spectrum (Neg. Mode)

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphocholines [GP01]
Monoacylglycerophosphocholines [GP0105]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Synthetic deuterated standard

String Representations

InChiKey (Click to copy)
SRRQPVVYXBTRQK-YXKUJCFLSA-N
InChi (Click to copy)
InChI=1S/C25H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26(2,3)4/h24,27H,5-23H2,1-4H3/t24-/m1/s1/i22D2,23D2,24D
SMILES (Click to copy)
[C@](C([2H])([2H])OP(=O)([O-])OCC[N+](C)(C)C)([2H])(O)C([2H])([2H])OC(CCCCCCCCCCCCCCCC)=O

Other Databases

PubChem CID
146171620
Avanti ID
855679-170-lyso-pc-d5

Calculated Physicochemical Properties

Heavy Atoms 34
Rings
Aromatic Rings
Rotatable Bonds 25
Van der Waals Molecular Volume 530.78
Topological Polar Surface Area 105.12
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 8
logP 6.40
Molar Refractivity 136.78

Admin

Created at
19th Mar 2025
Updated at
11th Nov 2025
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.