ContaminantDB: CerP(d18:1/20:0)

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

Record Information

Version

1.0

Creation Date

2016-05-26 19:20:12 UTC

Update Date

2016-11-09 01:22:09 UTC

Accession Number

CHEM039916

Identification

Common Name

CerP(d18:1/20:0)

Class

Small Molecule

Description

A ceramide 1-phosphate that is the N-icosanoyl derivative of sphingosine.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-Eicosanoylsphing-4-enine-1-phosphate	ChEBI
N-Eicosanoylsphingosine 1-phosphate	ChEBI
N-Icosanoylsphing-4-enine-1-phosphate	ChEBI
N-Eicosanoylsphing-4-enine-1-phosphoric acid	Generator
N-Eicosanoylsphingosine 1-phosphoric acid	Generator
N-Icosanoylsphing-4-enine-1-phosphoric acid	Generator
Ceramide phosphate	MetBuilder
N-(Eicosanoyl)-1-phosphate-sphing-4-enine	MetBuilder
Ceramide phosphate(D18:1/20:0)	MetBuilder
N-(Eicosanoyl)-1-phosphate-sphingosine	MetBuilder
N-(Eicosanoyl)-1-phosphate-D-erythro-sphingosine	MetBuilder
N-(Eicosanoyl)-1-phosphate-4-sphingenine	MetBuilder
N-(Eicosanoyl)-1-phosphate-D-sphingosine	MetBuilder
N-(Eicosanoyl)-1-phosphate-sphingenine	MetBuilder
N-(Eicosanoyl)-1-phosphate-erythro-4-sphingenine	MetBuilder
N-(Eicosanoyl)-sphing-4-enine-1-phosphate	HMDB
[(e,2S,3R)-3-Hydroxy-2-(icosanoylamino)octadec-4-enyl] dihydrogen phosphate	HMDB

Chemical Formula

C₃₈H₇₆NO₆P

Average Molecular Mass

673.987 g/mol

Monoisotopic Mass

673.541 g/mol

CAS Registry Number

Not Available

IUPAC Name

{[(2S,3R,4E)-3-hydroxy-2-icosanamidooctadec-4-en-1-yl]oxy}phosphonic acid

Traditional Name

C20 CerP

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)N[C@@]([H])(COP(=O)(O)O)[C@]([H])(O)\C=C\CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C38H76NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(41)39-36(35-45-46(42,43)44)37(40)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h31,33,36-37,40H,3-30,32,34-35H2,1-2H3,(H,39,41)(H2,42,43,44)/b33-31+/t36-,37+/m0/s1

InChI Key

QDXTYNOQCQVNET-NUKVNZTCSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phosphosphingolipids. These are sphingolipids with a structure based on a sphingoid base that is attached to a phosphate head group. They differ from phosphonospingolipids which have a phosphonate head group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Phosphosphingolipids

Direct Parent

Phosphosphingolipids

Alternative Parents

Substituents

Sphingoid-1-phosphate or derivatives
Phosphoethanolamine
Monoalkyl phosphate
Fatty amide
N-acyl-amine
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Alcohol
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

N-acylsphingosine 1-phosphate (CHEBI:73140 )
Ceramide 1-phosphates (LMSP02050005 )

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	7.3e-05 g/L	ALOGPS
logP	9.07	ALOGPS
logP	12.36	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	1.53	ChemAxon
pKa (Strongest Basic)	0.00068	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.09 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	195.05 m³·mol⁻¹	ChemAxon
Polarizability	86.32 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 (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-2000009000-38f1fe5334248e390e04	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00fr-9000007000-801f737e25080de09787	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-a5e502a2627af2048a1f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00b9-0000197000-4aadb11fa8b0f3f201af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-1100092000-cd47320b6248df381fe5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9772000000-c407101f4f1f79cad443	Spectrum