ContaminantDB: Herculin

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:37:03 UTC

Update Date

2016-11-09 01:17:52 UTC

Accession Number

CHEM024300

Identification

Common Name

Herculin

Class

Small Molecule

Description

Herculin is found in herbs and spices. Herculin is isolated from Zanthoxylum clava-herculis (Hercules' club

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Human myogenic factor, myf-6	MeSH
Myogenic factor 6 (herculin) protein, human	MeSH
Myf6 protein, mouse	MeSH
Myogenic factor 6 protein, rat	MeSH
Myogenic factor, myf-6	MeSH
MRF4	MeSH
MYF6 protein, human	MeSH
Myf-6	MeSH
Herculin protein, mouse	MeSH
Herculin protein, rat	MeSH
Myogenic factor 6 protein, mouse	MeSH
Myf6 protein, rat	MeSH
Herculin protein, human	MeSH
Muscle regulatory factor 4	MeSH
Myogenic factor 6	MeSH
N-Isobutyl-2,8-dodecadienamide	HMDB

Chemical Formula

C₁₆H₂₉NO

Average Molecular Mass

251.408 g/mol

Monoisotopic Mass

251.225 g/mol

CAS Registry Number

Not Available

IUPAC Name

(Z,2E,8E)-N-(2-methylpropyl)dodeca-2,8-dienimidic acid

Traditional Name

(Z,2E,8E)-N-(2-methylpropyl)dodeca-2,8-dienimidic acid

SMILES

CCC\C=C\CCCC\C=C\C(\O)=N\CC(C)C

InChI Identifier

InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h6-7,12-13,15H,4-5,8-11,14H2,1-3H3,(H,17,18)/b7-6+,13-12+

InChI Key

JNPRQUIWDVDHIT-GYIPPJPDSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

N-acyl-amine
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	0.00085 g/L	ALOGPS
logP	5.85	ALOGPS
logP	5.59	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	8.69	ChemAxon
pKa (Strongest Basic)	6.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	32.59 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	81.87 m³·mol⁻¹	ChemAxon
Polarizability	33.06 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a7i-9830000000-9206ee1dac091652e086	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0a5i-7190000000-d9824eb9630827bd2827	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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	splash10-00di-9030000000-eb33cbe2ddc155ee56fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9100000000-b8d2ea1caf416fa9f2cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-8b2a626c52f62032eca0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-1390000000-f54cdd3e94001d15579d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-4940000000-b3b2861ab70dffb4c325	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9800000000-9e77db5127cc34df0571	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-49c3a4b603890cd50f05	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-4790000000-618279afb172ed07b378	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-8900000000-4313d7f416569ec7a8ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-2390000000-64cccd9bc174dc124f58	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9200000000-e794d75b301ffe838bd1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0avi-9000000000-3758f2178e8fd21d7562	Spectrum