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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:51 UTC

Update Date

2022-03-07 02:52:29 UTC

HMDB ID

HMDB0030275

Secondary Accession Numbers

HMDB30275

Metabolite Identification

Common Name

Herculin

Description

Herculin, also known as MRF4 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. Based on a literature review a small amount of articles have been published on Herculin.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0030275
     RDKit          3D
Herculin
 47 46  0  0  0  0  0  0  0  0999 V2000
   -6.7126   -0.8489   -1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3452   -1.7838   -0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3869   -1.1344    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1227   -0.7204   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7768    0.5591   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189    1.0600   -0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185    1.7336    0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    0.7555    1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181   -0.4592    1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233   -0.3088    0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5631    0.7719    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9258    0.7204   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    1.9097   -0.2460 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599   -0.3568   -0.5749 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941   -0.4397   -1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8720   -0.2560   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7688   -1.3092    0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2055   -0.3605   -0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7623   -1.0917   -1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7031    0.1799   -1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0783   -0.9747   -2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2680   -2.0271    0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9509   -2.7402   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1294   -1.9362    1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8833   -0.3413    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4973   -1.4639   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4453    1.2534    0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    1.8396   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9639    0.2318   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490    2.5371    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7948    2.1874   -0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    1.2676    2.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422    0.3845    1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460   -0.9873    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632   -1.1762    1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458   -1.2223    0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793    1.7032    0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896    2.6479    0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392   -1.4251   -1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8562    0.3213   -1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7772    0.7326    0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -1.8345    0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5663   -2.0924    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7615   -0.8340    1.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3432   -1.3537   -1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2352    0.3800   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9882   -0.1479   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
M  END


  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>
HMDB0030275

> <DATABASE_NAME>
hmdb

> <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

$$$$

HMDB0030275
     RDKit          3D
Herculin
 47 46  0  0  0  0  0  0  0  0999 V2000
   -6.7126   -0.8489   -1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3452   -1.7838   -0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3869   -1.1344    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1227   -0.7204   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7768    0.5591   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189    1.0600   -0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185    1.7336    0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    0.7555    1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181   -0.4592    1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233   -0.3088    0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5631    0.7719    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9258    0.7204   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    1.9097   -0.2460 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599   -0.3568   -0.5749 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941   -0.4397   -1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8720   -0.2560   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7688   -1.3092    0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2055   -0.3605   -0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7623   -1.0917   -1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7031    0.1799   -1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0783   -0.9747   -2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2680   -2.0271    0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9509   -2.7402   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1294   -1.9362    1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8833   -0.3413    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4973   -1.4639   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4453    1.2534    0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    1.8396   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9639    0.2318   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490    2.5371    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7948    2.1874   -0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    1.2676    2.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422    0.3845    1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460   -0.9873    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632   -1.1762    1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458   -1.2223    0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793    1.7032    0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896    2.6479    0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392   -1.4251   -1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8562    0.3213   -1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7772    0.7326    0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -1.8345    0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5663   -2.0924    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7615   -0.8340    1.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3432   -1.3537   -1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2352    0.3800   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9882   -0.1479   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
M  END

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

COMPND    HMDB0030275
HETATM    1  C1  UNL     1      -6.713  -0.849  -1.494  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.345  -1.784  -0.373  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.387  -1.134   0.599  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.123  -0.720  -0.043  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.777   0.559  -0.023  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.519   1.060  -0.647  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.619   1.734   0.410  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.264   0.756   1.479  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.518  -0.459   1.050  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.823  -0.309   0.525  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.563   0.772   0.410  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.926   0.720  -0.164  1.00  0.00           C  
HETATM   13  O1  UNL     1       3.631   1.910  -0.246  1.00  0.00           O  
HETATM   14  N1  UNL     1       3.460  -0.357  -0.575  1.00  0.00           N  
HETATM   15  C13 UNL     1       4.794  -0.440  -1.142  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.872  -0.256  -0.097  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.769  -1.309   0.961  1.00  0.00           C  
HETATM   18  C16 UNL     1       7.206  -0.360  -0.800  1.00  0.00           C  
HETATM   19  H1  UNL     1      -7.762  -1.092  -1.808  1.00  0.00           H  
HETATM   20  H2  UNL     1      -6.703   0.180  -1.095  1.00  0.00           H  
HETATM   21  H3  UNL     1      -6.078  -0.975  -2.396  1.00  0.00           H  
HETATM   22  H4  UNL     1      -7.268  -2.027   0.183  1.00  0.00           H  
HETATM   23  H5  UNL     1      -5.951  -2.740  -0.770  1.00  0.00           H  
HETATM   24  H6  UNL     1      -5.129  -1.936   1.351  1.00  0.00           H  
HETATM   25  H7  UNL     1      -5.883  -0.341   1.155  1.00  0.00           H  
HETATM   26  H8  UNL     1      -3.497  -1.464  -0.520  1.00  0.00           H  
HETATM   27  H9  UNL     1      -4.445   1.253   0.470  1.00  0.00           H  
HETATM   28  H10 UNL     1      -2.711   1.840  -1.405  1.00  0.00           H  
HETATM   29  H11 UNL     1      -1.964   0.232  -1.125  1.00  0.00           H  
HETATM   30  H12 UNL     1      -2.249   2.537   0.883  1.00  0.00           H  
HETATM   31  H13 UNL     1      -0.795   2.187  -0.102  1.00  0.00           H  
HETATM   32  H14 UNL     1      -0.774   1.268   2.345  1.00  0.00           H  
HETATM   33  H15 UNL     1      -2.242   0.385   1.911  1.00  0.00           H  
HETATM   34  H16 UNL     1      -1.146  -0.987   0.285  1.00  0.00           H  
HETATM   35  H17 UNL     1      -0.563  -1.176   1.930  1.00  0.00           H  
HETATM   36  H18 UNL     1       1.346  -1.222   0.151  1.00  0.00           H  
HETATM   37  H19 UNL     1       1.179   1.703   0.763  1.00  0.00           H  
HETATM   38  H20 UNL     1       3.590   2.648   0.432  1.00  0.00           H  
HETATM   39  H21 UNL     1       4.939  -1.425  -1.630  1.00  0.00           H  
HETATM   40  H22 UNL     1       4.856   0.321  -1.940  1.00  0.00           H  
HETATM   41  H23 UNL     1       5.777   0.733   0.350  1.00  0.00           H  
HETATM   42  H24 UNL     1       4.800  -1.835   0.844  1.00  0.00           H  
HETATM   43  H25 UNL     1       6.566  -2.092   0.885  1.00  0.00           H  
HETATM   44  H26 UNL     1       5.761  -0.834   1.972  1.00  0.00           H  
HETATM   45  H27 UNL     1       7.343  -1.354  -1.278  1.00  0.00           H  
HETATM   46  H28 UNL     1       7.235   0.380  -1.631  1.00  0.00           H  
HETATM   47  H29 UNL     1       7.988  -0.148  -0.044  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4   24   25
CONECT    4    5    5   26
CONECT    5    6   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   34   35
CONECT   10   11   11   36
CONECT   11   12   37
CONECT   12   13   14   14
CONECT   13   38
CONECT   14   15
CONECT   15   16   39   40
CONECT   16   17   18   41
CONECT   17   42   43   44
CONECT   18   45   46   47
END

HMDB0030275
     RDKit          3D
Herculin
 47 46  0  0  0  0  0  0  0  0999 V2000
   -6.7126   -0.8489   -1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3452   -1.7838   -0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3869   -1.1344    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1227   -0.7204   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7768    0.5591   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189    1.0600   -0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185    1.7336    0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    0.7555    1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181   -0.4592    1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233   -0.3088    0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5631    0.7719    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9258    0.7204   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    1.9097   -0.2460 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599   -0.3568   -0.5749 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941   -0.4397   -1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8720   -0.2560   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7688   -1.3092    0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2055   -0.3605   -0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7623   -1.0917   -1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7031    0.1799   -1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0783   -0.9747   -2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2680   -2.0271    0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9509   -2.7402   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1294   -1.9362    1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8833   -0.3413    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4973   -1.4639   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4453    1.2534    0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    1.8396   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9639    0.2318   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490    2.5371    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7948    2.1874   -0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    1.2676    2.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422    0.3845    1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460   -0.9873    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632   -1.1762    1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458   -1.2223    0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793    1.7032    0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896    2.6479    0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392   -1.4251   -1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8562    0.3213   -1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7772    0.7326    0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -1.8345    0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5663   -2.0924    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7615   -0.8340    1.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3432   -1.3537   -1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2352    0.3800   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9882   -0.1479   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
M  END

View in JSmol View Stereo Labels

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 Weight

251.4076

Monoisotopic Molecular Weight

251.224914555

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

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

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0030275)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030275)

Source

Endogenous

Endogenous (HMDB: HMDB0030275)

Plant

Plant (HMDB: HMDB0030275)

Animal

Animal (HMDB: HMDB0030275)

Exogenous

Food

Food (HMDB: HMDB0030275)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0030275)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0030275)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0030275)

Lipid metabolism pathway (HMDB: HMDB0030275)

Cellular process

Cell signaling (HMDB: HMDB0030275)

Biochemical process

Lipid transport (HMDB: HMDB0030275)

Role

Biological role

Energy source (HMDB: HMDB0030275)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030275)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	59 - 60 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular 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	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	174.667	30932474
DeepCCS	[M-H]-	172.309	30932474
DeepCCS	[M-2H]-	205.195	30932474
DeepCCS	[M+Na]+	180.76	30932474
AllCCS	[M+H]+	168.8	32859911
AllCCS	[M+H-H2O]+	165.5	32859911
AllCCS	[M+NH4]+	171.7	32859911
AllCCS	[M+Na]+	172.6	32859911
AllCCS	[M-H]-	168.9	32859911
AllCCS	[M+Na-2H]-	170.3	32859911
AllCCS	[M+HCOO]-	171.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.11 minutes	32390414
Predicted by Siyang on May 30, 2022	19.7159 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.7 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	28.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2742.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	530.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	213.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	313.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	469.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	889.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	683.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	81.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1734.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	621.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1641.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	588.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	436.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	405.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	494.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Herculin	CCC\C=C\CCCC\C=C\C(\O)=N\CC(C)C	2715.0	Standard polar	33892256
Herculin	CCC\C=C\CCCC\C=C\C(\O)=N\CC(C)C	1833.9	Standard non polar	33892256
Herculin	CCC\C=C\CCCC\C=C\C(\O)=N\CC(C)C	1908.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Herculin,1TMS,isomer #1	CCC/C=C/CCCC/C=C/C(=N/CC(C)C)O[Si](C)(C)C	1974.8	Semi standard non polar	33892256
Herculin,1TBDMS,isomer #1	CCC/C=C/CCCC/C=C/C(=N/CC(C)C)O[Si](C)(C)C(C)(C)C	2177.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Herculin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a7i-9830000000-9206ee1dac091652e086	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Herculin GC-MS (1 TMS) - 70eV, Positive	splash10-0a5i-7190000000-d9824eb9630827bd2827	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Herculin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Herculin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Herculin 10V, Positive-QTOF	splash10-00di-9030000000-eb33cbe2ddc155ee56fb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Herculin 20V, Positive-QTOF	splash10-00di-9100000000-b8d2ea1caf416fa9f2cc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Herculin 40V, Positive-QTOF	splash10-0a4i-9000000000-8b2a626c52f62032eca0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Herculin 10V, Negative-QTOF	splash10-0udi-1390000000-f54cdd3e94001d15579d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Herculin 20V, Negative-QTOF	splash10-0udi-4940000000-b3b2861ab70dffb4c325	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Herculin 40V, Negative-QTOF	splash10-0006-9800000000-9e77db5127cc34df0571	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Herculin 10V, Negative-QTOF	splash10-0udi-0090000000-49c3a4b603890cd50f05	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Herculin 20V, Negative-QTOF	splash10-0udi-4790000000-618279afb172ed07b378	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Herculin 40V, Negative-QTOF	splash10-00di-8900000000-4313d7f416569ec7a8ca	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Herculin 10V, Positive-QTOF	splash10-0udi-2390000000-64cccd9bc174dc124f58	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Herculin 20V, Positive-QTOF	splash10-00di-9200000000-e794d75b301ffe838bd1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Herculin 40V, Positive-QTOF	splash10-0avi-9000000000-3758f2178e8fd21d7562	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB 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

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Herculin (HMDB0030275)

MOL for HMDB0030275 (Herculin)

3D MOL for HMDB0030275 (Herculin)

3D SDF for HMDB0030275 (Herculin)

3D-SDF for HMDB0030275 (Herculin)

PDB for HMDB0030275 (Herculin)

3D PDB for HMDB0030275 (Herculin)

SMILES for HMDB0030275 (Herculin)

INCHI for HMDB0030275 (Herculin)

Structure for HMDB0030275 (Herculin)

3D Structure for HMDB0030275 (Herculin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra