ContaminantDB: LIPASE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:12:32 UTC

Update Date

2016-11-09 01:09:43 UTC

Accession Number

CHEM006331

Identification

Common Name

LIPASE

Class

Small Molecule

Description

A palmitate ester obtained by condensation of the carboxy group of palmitic acid with the phenolic hydroxy group of p-nitrophenol.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(4-Nitrophenyl) hexadecanoate	ChEBI
4-Nitrophenyl palmitate	ChEBI
Hexadecanoic acid 4-nitrophenyl ester	ChEBI
p-Nitrophenyl hexadecanoate	ChEBI
Para-nitrophenyl palmitate	ChEBI
Paranitrophenyl palmitate	ChEBI
(4-Nitrophenyl) hexadecanoic acid	Generator
4-Nitrophenyl palmitic acid	Generator
Hexadecanoate 4-nitrophenyl ester	Generator
p-Nitrophenyl hexadecanoic acid	Generator
Para-nitrophenyl palmitic acid	Generator
Paranitrophenyl palmitic acid	Generator
p-Nitrophenyl palmitic acid	Generator

Chemical Formula

C₂₂H₃₅NO₄

Average Molecular Mass

377.525 g/mol

Monoisotopic Mass

377.257 g/mol

CAS Registry Number

9001-62-1

IUPAC Name

4-nitrophenyl hexadecanoate

Traditional Name

4-nitrophenyl hexadecanoate

SMILES

CCCCCCCCCCCCCCCC(=O)OC1=CC=C(C=C1)N(=O)=O

InChI Identifier

InChI=1S/C22H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(24)27-21-18-16-20(17-19-21)23(25)26/h16-19H,2-15H2,1H3

InChI Key

LVZSQWIWCANHPF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol esters

Sub Class

Not Available

Direct Parent

Phenol esters

Alternative Parents

Substituents

Phenol ester
Nitrobenzene
Phenoxy compound
Nitroaromatic compound
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Carboxylic acid ester
C-nitro compound
Organic nitro compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxoazanium
Organic 1,3-dipolar compound
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:85645 )
palmitate ester (CHEBI:85645 )

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	3.8e-05 g/L	ALOGPS
logP	8.15	ALOGPS
logP	8	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	72.12 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	108.96 m³·mol⁻¹	ChemAxon
Polarizability	46.12 Å³	ChemAxon
Number of Rings	1	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	splash10-004i-0109000000-ee70914ab792ffaeac97	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-3539000000-d1d6dd0be86fdc472844	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9310000000-23944efe7b0dcded6ac5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0009000000-05acfea625c2e0b4502c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0159000000-c2083fae63755d0dbf75	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4u-3490000000-1ed6e6a8dfe7b996d7f9	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

85645

PubChem Compound ID

73891

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=24879090

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=25388475

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=25643732

4. https://www.ncbi.nlm.nih.gov/pubmed/?term=25765304

LIPASE (CHEM006331)

Structure for CHEM006331: LIPASE