ContaminantDB: N-Palmitoylsphingosine

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

Record Information

Version

1.0

Creation Date

2016-05-26 05:22:15 UTC

Update Date

2016-11-09 01:21:13 UTC

Accession Number

CHEM034960

Identification

Common Name

N-Palmitoylsphingosine

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
D-erythro-C16-Ceramide	HMDB
D-erythro-D4-Ceramide	HMDB
N-Palmitoyl 4-sphingenine	HMDB
N-Palmitoyl-D-sphingosine	HMDB
[R-[R,s-(e)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-hexadecanamide	HMDB
C(16)-Ceramide	MeSH
C16-Ceramide	MeSH
C16-Palmitoylceramide	MeSH
N-Palmitoylsphingosine, (r,s-(e))-(+-)	MeSH
N-Palmitoylsphingosine, R-(r,s-(e))	MeSH
NFA(C16)cer	MeSH
PCer CPD	MeSH
Palmitoylceramide	MeSH
N-(1,3-Dihydroxyoctadec-4-en-2-yl)hexadecanimidate	Generator
N-Palmitoylsphingosine	MeSH
C16-0(Palmitoyl)ceramide	MeSH
Ceramide-C16	MeSH

Chemical Formula

C₃₄H₆₇NO₃

Average Molecular Mass

537.901 g/mol

Monoisotopic Mass

537.512 g/mol

CAS Registry Number

24696-26-2

IUPAC Name

N-[(4E)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide

Traditional Name

N-[(4E)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide

SMILES

CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C\CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+

InChI Key

YDNKGFDKKRUKPY-ORIPQNMZSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as long-chain ceramides. These are ceramides bearing a long chain fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Ceramides

Direct Parent

Long-chain ceramides

Alternative Parents

Substituents

Long-chain ceramide
Fatty amide
N-acyl-amine
Fatty acyl
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
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	4.1e-05 g/L	ALOGPS
logP	9.49	ALOGPS
logP	10.87	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	0.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.56 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	165.78 m³·mol⁻¹	ChemAxon
Polarizability	73.2 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

Not Available

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

5353456

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

N-Palmitoylsphingosine (CHEM034960)

Structure for CHEM034960: N-Palmitoylsphingosine