ContaminantDB: CerP(d18:1/24:1(15Z))

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

Record Information

Version

1.0

Creation Date

2016-05-26 19:20:20 UTC

Update Date

2016-11-09 01:22:09 UTC

Accession Number

CHEM039919

Identification

Common Name

CerP(d18:1/24:1(15Z))

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(15E)-N-[(2S,3R,4E)-3-Hydroxy-1-(phosphonooxy)octadec-4-en-2-yl]tetracos-15-enimidate	Generator

Chemical Formula

C₄₂H₈₂NO₆P

Average Molecular Mass

728.093 g/mol

Monoisotopic Mass

727.588 g/mol

CAS Registry Number

Not Available

IUPAC Name

(15E)-N-[(2S,3R,4E)-3-hydroxy-1-(phosphonooxy)octadec-4-en-2-yl]tetracos-15-enimidic acid

Traditional Name

(15E)-N-[(2S,3R,4E)-3-hydroxy-1-(phosphonooxy)octadec-4-en-2-yl]tetracos-15-enimidic acid

SMILES

[H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCCCCCC(O)=N[C@@]([H])(COP(O)(O)=O)[C@]([H])(O)C(\[H])=C(/[H])CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C42H82NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(45)43-40(39-49-50(46,47)48)41(44)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,40-41,44H,3-16,19-34,36,38-39H2,1-2H3,(H,43,45)(H2,46,47,48)/b18-17+,37-35+/t40-,41+/m0/s1

InChI Key

RURFWJXZZZCIOZ-IIJDMBFPSA-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
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Secondary alcohol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	7.5e-05 g/L	ALOGPS
logP	9.67	ALOGPS
logP	13.46	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	1.27	ChemAxon
pKa (Strongest Basic)	2.94	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	119.58 Å²	ChemAxon
Rotatable Bond Count	39	ChemAxon
Refractivity	215.09 m³·mol⁻¹	ChemAxon
Polarizability	93.28 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03e9-0013009400-7cd8b4cb9c19951b3402	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03e9-0045009000-9784934d51b8bd5de5eb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01x0-0296026000-5f0208ffc0ab2eb57e19	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9001000800-1dac0b483d98df69ae78	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-1dc79016ab4086c8e8d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-a8608bfd13df42725133	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

134765259

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

CerP(d18:1/24:1(15Z)) (CHEM039919)

Structure for CHEM039919: CerP(d18:1/24:1(15Z))