ContaminantDB: Hexadecenic acid

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:33:47 UTC

Update Date

2016-11-09 01:18:08 UTC

Accession Number

CHEM025715

Identification

Common Name

Hexadecenic acid

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
trans-Hexa-dec-2-enoate	Generator
(2E)-Hexadecenoic acid	ChEBI
(e)-2-Hexadecenoic acid	ChEBI
2-Palmitoleic acid	ChEBI
2-trans-Hexadecenoic acid	ChEBI
Gaidic acid	ChEBI
t-16:1D2	ChEBI
t-2-Hexadecenoic acid	ChEBI
trans-2-Hexadecenoic acid	ChEBI
trans-Delta(2)-Hexadecenoic acid	ChEBI
trans-Hexadec-2-enoic acid	ChEBI
(2E)-Hexadecenoate	Generator
(e)-2-Hexadecenoate	Generator
2-Palmitoleate	Generator
2-trans-Hexadecenoate	Generator
Gaidate	Generator
t-2-Hexadecenoate	Generator
trans-2-Hexadecenoate	Generator
trans-delta(2)-Hexadecenoate	Generator
trans-δ(2)-hexadecenoate	Generator
trans-δ(2)-hexadecenoic acid	Generator
trans-Hexadec-2-enoate	Generator
Hexadecenoic acid, (e)-isomer	MeSH, HMDB
cis-Hexadecenoic acid	MeSH, HMDB
Hexadecenoic acid	MeSH, HMDB
Hexadecenoic acid, (Z)-isomer	MeSH, HMDB
trans-Hexadecenoic acid	MeSH, HMDB

Chemical Formula

C₁₆H₃₀O₂

Average Molecular Mass

254.408 g/mol

Monoisotopic Mass

254.225 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2E)-hexadec-2-enoic acid

Traditional Name

hexadecenoic acid

SMILES

CCCCCCCCCCCCC\C=C\C(O)=O

InChI Identifier

InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h14-15H,2-13H2,1H3,(H,17,18)/b15-14+

InChI Key

ZVRMGCSSSYZGSM-CCEZHUSRSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alpha,beta-unsaturated monocarboxylic acid (CHEBI:37252 )
hexadecenoic acid (CHEBI:37252 )
Unsaturated fatty acids (LMFA01030054 )

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
logP	6.25	ChemAxon
pKa (Strongest Acidic)	5.03	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	78.18 m³·mol⁻¹	ChemAxon
Polarizability	33.74 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
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-017j-5900000000-58442a5c08ea8c4926d0	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-017j-5900000000-58442a5c08ea8c4926d0	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01p6-9820000000-ca98f4a0dd8ff557bc6c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-022i-9551000000-39e4b8ad34555c61b4ad	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-0190000000-1228a4503bc27bed1ebf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-3960000000-1370ead704dcac4cec1f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9700000000-85e6708e40be2971ffc9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-bb3d892e7f48a711d0ce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zfr-0090000000-6a46dea6de3429b73374	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9440000000-668a65146f3042b031de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-37cfc189faecac3c9577	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0090000000-b570c7cdc86145fba021	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00n0-1960000000-8371cc75a9113569270b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-4490000000-61560c3648170efe9274	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-9520000000-26416932e2aa67751576	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aor-9100000000-9eed9d946622d4a4c83c	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

HMDB0010735

FooDB ID

FDB004789

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

5282743

Kegg Compound ID

Not Available

YMDB ID

YMDB16217

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Hexadecenic acid (CHEM025715)

Structure for CHEM025715: Hexadecenic acid