NP-MRD: Showing NP-Card for Herculin (NP0336013)

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Record Information

Version

2.0

Created at

2024-09-11 04:19:37 UTC

Updated at

2024-09-11 04:19:38 UTC

NP-MRD ID

NP0336013

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Herculin

Description

Herculin, also known as MYF6 protein, rat or myf-6, 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. Thus, herculin is considered to be a fatty amide lipid molecule. Herculin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Herculin has been detected, but not quantified in, herbs and spices. This could make herculin a potential biomarker for the consumption of these foods. This gene is also known in the biomedical literature as MRF4 and herculin. Mutations in the mouse Myf6 gene typically exhibit reduced levels of Myf5. In mouse, Myf6/Mrf4 differs somewhat from the other MRF genes due to its two-phase expression. MYF6 is expressed exclusively in skeletal muscle, and it is expressed at a higher levels in adult skeletal muscle than all of the other MRF family genes. In zebrafish, Myf6/Mrf4 is expressed in all terminally differentiated muscle examined, but expression has not been reported in muscle precursor cells. The precise role(s) of Myf6/Mrf4 in myogenesis are unclear, although in mice it is able to initiate myogenesis in the absence of Myf5 and MyoD, two other MRFs.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061305072D          

 18 17  0  0  0  0            999 V2000
   -3.0493    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336013

> <DATABASE_NAME>
NP-MRD

> <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

> <FORMULA>
C16H29NO

> <MOLECULAR_WEIGHT>
251.4076

> <EXACT_MASS>
251.224914555

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.056888044419544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.85

> <JCHEM_LOGP>
5.594850705666667

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.688043318230791

> <JCHEM_PKA_STRONGEST_BASIC>
6.020043441775566

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
81.8743

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.50e-04 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -5.692   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.313   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.979  -0.206   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.358   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.025   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.691   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.646   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.979   1.334   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      10.312   1.334   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       8.978   3.644   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   15                                                            
CONECT    3   15                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   16                                                       
CONECT   14   15   17                                                       
CONECT   15    2    3   14                                                  
CONECT   16   13   17   18                                                  
CONECT   17   14   16                                                       
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₁₆H₂₉NO

Average Mass

251.4076 Da

Monoisotopic Mass

251.22491 Da

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

CAS Registry Number

Not Available

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

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
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	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0030275

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002108

KNApSAcK ID

Not Available

Chemspider ID

4476670

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

MYF6

METLIN ID

Not Available

PubChem Compound

5318023

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Herculin (NP0336013)

MOL for NP0336013 (Herculin)

3D MOL for NP0336013 (Herculin)

3D SDF for NP0336013 (Herculin)

3D-SDF for NP0336013 (Herculin)

PDB for NP0336013 (Herculin)

3D PDB for NP0336013 (Herculin)

SMILES for NP0336013 (Herculin)

INCHI for NP0336013 (Herculin)

Structure for NP0336013 (Herculin)

3D Structure for NP0336013 (Herculin)