ContaminantDB: LysoPC(17:0)

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-27 00:14:07 UTC

Update Date

2016-11-09 01:22:18 UTC

Accession Number

CHEM040640

Identification

Common Name

LysoPC(17:0)

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Heptadecanoyl-glycero-3-phosphocholine	ChEBI
1-Margaroyl-GPC	ChEBI
1-Margaroyl-GPC (17:0)	ChEBI
GPC(17:0)	ChEBI
LPC (17:0/0:0)	ChEBI
LPC 17:0/0:0	ChEBI
LPC(17:0/0:0)	ChEBI
LysoPC 17:0/0:0	ChEBI
Lysophosphatidylcholine(17:0)	ChEBI
Lysophosphatidylcholine(17:0/0:0)	ChEBI
PC 17:0/0:0	ChEBI
PC(17:0/0:0)	ChEBI
LPC(17:0)	HMDB
LyPC(17:0)	HMDB
LyPC(17:0/0:0)	HMDB
LysoPC a C17:0	HMDB
1-Margaroyl-glycero-3-phosphocholine	HMDB
LysoPC(17:0)	HMDB
1-Heptadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine	HMDB
1-Heptadecanoylglycerophosphocholine	HMDB
Lysophosphatidylcholine (C17:0)	HMDB
1-Margaroylglycerophosphocholine	HMDB
1-Margaroyl-lysophosphatidylcholine	HMDB
1-Margaroyl-sn-glycero-3-phosphocholine	HMDB
GPC(17:0/0:0)	HMDB
LysoPC(17:0/0:0)	Lipid Annotator, ChEBI

Chemical Formula

C₂₅H₅₂NO₇P

Average Molecular Mass

509.657 g/mol

Monoisotopic Mass

509.348 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2-{[(2R)-3-(heptadecanoyloxy)-2-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[(2R)-3-(heptadecanoyloxy)-2-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium

SMILES

[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

InChI Identifier

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

InChI Key

SRRQPVVYXBTRQK-XMMPIXPASA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1-acyl-sn-glycero-3-phosphocholines. These are glycerophosphocholines in which the glycerol is esterified with a fatty acid at O-1 position, and linked at position 3 to a phosphocholine.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

1-acyl-sn-glycero-3-phosphocholines

Alternative Parents

Substituents

1-acyl-sn-glycero-3-phosphocholine
Phosphocholine
Fatty acid ester
Dialkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Tetraalkylammonium salt
Quaternary ammonium salt
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Alcohol
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organic salt
Amine
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

lysophosphatidylcholine 17:0 (CHEBI:74340 )
Monoacylglycerophosphocholines (LMGP01050024 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00029 g/L	ALOGPS
logP	2.18	ALOGPS
logP	1.64	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	105.12 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	146.87 m³·mol⁻¹	ChemAxon
Polarizability	60.02 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00g0-9311000000-93a0b5b9e5f537c618dd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0f89-1900000000-5f02fa0f1176a59f106e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000090000-94d9e2275cda76286a6c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0200090000-34355ed9a9a5b146b7cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000190000-d912ebcc582e7e7ebf68	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014l-0090070000-1ba0f9762e33fbcce22b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0090020000-08553871ff6c127650b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000190000-fd17df396eea86beaebc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00e9-0001960000-25105e7a20be144cd00d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fdk-1609710000-6761294dff05eef577b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0030090000-b1470a5e8c1f72620b13	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0090010000-9b7a3651bf4a9dca6929	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0090000000-f25c5da4f67ced9e0d09	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dl-0100690000-8067aca90102c943040e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01q9-0900150000-710bcf758d5d5c216653	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f8c-0910300000-fb1151d78a4fed481d67	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000190000-4a106fa491faee412eb8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0b90-0002990000-99899b56168cb2071f72	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ke9-0309400000-2332b4fc27fe465cb173	Spectrum