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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:01:43 UTC

Update Date

2022-03-07 02:55:30 UTC

HMDB ID

HMDB0037770

Secondary Accession Numbers

HMDB37770

Metabolite Identification

Common Name

Neopellitorine A

Description

Neopellitorine A 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, neopellitorine a is considered to be a fatty amide. Based on a literature review a small amount of articles have been published on Neopellitorine A.

Structure

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

HMDB0037770
     RDKit          3D
Neopellitorine A
 36 35  0  0  0  0  0  0  0  0999 V2000
    8.0780    1.9727   -2.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1429    1.1887   -1.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3841    0.5408   -0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5073   -0.2001   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7733   -0.8330    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8625   -1.5948    1.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085   -1.6570    0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645   -1.1588    1.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1597   -1.2772    0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174   -0.7934    1.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471   -0.8871    0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317   -1.4275   -0.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3707   -0.3632    1.5444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7286   -0.3097    1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1322    0.4819   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5602    0.1035   -1.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9159    1.9936    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8736    3.0718   -2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9844    1.6503   -3.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1192    1.8339   -1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2984   -2.6177    1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800   -1.1132    2.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877   -2.1226    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447   -0.6927    2.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623   -1.7443   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044   -0.3318    2.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1738    0.0782    2.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1549   -1.3559    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3678    0.0357    2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2682    0.4234   -0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5665   -0.9718   -1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1903    0.5808   -2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5564    0.5336   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8464    2.2070    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5140    2.5065   -0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2844    2.2493    1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 16 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 17 36  1  0
M  END


  Mrv0541 02241209432D          

 17 16  0  0  0  0            999 V2000
   -4.6448   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037770

> <DATABASE_NAME>
hmdb

> <SMILES>
CC#CC#CC\C=C\C=C\C(=O)NCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H19NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h9-12,14H,8,13H2,1-3H3,(H,16,17)/b10-9+,12-11+

> <INCHI_KEY>
LFYBJVLJNNOYNG-HULFFUFUSA-N

> <FORMULA>
C15H19NO

> <MOLECULAR_WEIGHT>
229.3175

> <EXACT_MASS>
229.146664235

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.903642387636143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E)-N-(2-methylpropyl)undeca-2,4-dien-7,9-diynamide

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
3.500091243

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.601527695472768

> <JCHEM_PKA_STRONGEST_BASIC>
2.2452748303877477

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
75.4744

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-N-(2-methylpropyl)undeca-2,4-dien-7,9-diynamide

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037770
     RDKit          3D
Neopellitorine A
 36 35  0  0  0  0  0  0  0  0999 V2000
    8.0780    1.9727   -2.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1429    1.1887   -1.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3841    0.5408   -0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5073   -0.2001   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7733   -0.8330    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8625   -1.5948    1.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085   -1.6570    0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645   -1.1588    1.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1597   -1.2772    0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174   -0.7934    1.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471   -0.8871    0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317   -1.4275   -0.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3707   -0.3632    1.5444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7286   -0.3097    1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1322    0.4819   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5602    0.1035   -1.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9159    1.9936    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8736    3.0718   -2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9844    1.6503   -3.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1192    1.8339   -1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2984   -2.6177    1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800   -1.1132    2.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877   -2.1226    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447   -0.6927    2.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623   -1.7443   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044   -0.3318    2.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1738    0.0782    2.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1549   -1.3559    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3678    0.0357    2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2682    0.4234   -0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5665   -0.9718   -1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1903    0.5808   -2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5564    0.5336   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8464    2.2070    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5140    2.5065   -0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2844    2.2493    1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 16 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 17 36  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -8.670  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.333  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.004  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.666  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.999  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.667  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.670  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.999  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.337  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.666  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.004  -1.540   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       4.666   0.770   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       6.004   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.333   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.670   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.333  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    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   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0037770
HETATM    1  C1  UNL     1       8.078   1.973  -2.374  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.143   1.189  -1.556  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.384   0.541  -0.864  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.507  -0.200  -0.040  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.773  -0.833   0.678  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.862  -1.595   1.563  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.509  -1.657   0.974  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.465  -1.159   1.612  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.160  -1.277   0.928  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.917  -0.793   1.526  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.247  -0.887   0.882  1.00  0.00           C  
HETATM   12  O1  UNL     1      -2.332  -1.428  -0.228  1.00  0.00           O  
HETATM   13  N1  UNL     1      -3.371  -0.363   1.544  1.00  0.00           N  
HETATM   14  C12 UNL     1      -4.729  -0.310   1.156  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.132   0.482  -0.019  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.560   0.104  -1.336  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.916   1.994   0.214  1.00  0.00           C  
HETATM   18  H1  UNL     1       7.874   3.072  -2.293  1.00  0.00           H  
HETATM   19  H2  UNL     1       7.984   1.650  -3.414  1.00  0.00           H  
HETATM   20  H3  UNL     1       9.119   1.834  -1.986  1.00  0.00           H  
HETATM   21  H4  UNL     1       4.298  -2.618   1.628  1.00  0.00           H  
HETATM   22  H5  UNL     1       3.780  -1.113   2.555  1.00  0.00           H  
HETATM   23  H6  UNL     1       2.388  -2.123   0.001  1.00  0.00           H  
HETATM   24  H7  UNL     1       1.545  -0.693   2.572  1.00  0.00           H  
HETATM   25  H8  UNL     1       0.062  -1.744  -0.040  1.00  0.00           H  
HETATM   26  H9  UNL     1      -0.804  -0.332   2.488  1.00  0.00           H  
HETATM   27  H10 UNL     1      -3.174   0.078   2.518  1.00  0.00           H  
HETATM   28  H11 UNL     1      -5.155  -1.356   0.989  1.00  0.00           H  
HETATM   29  H12 UNL     1      -5.368   0.036   2.035  1.00  0.00           H  
HETATM   30  H13 UNL     1      -6.268   0.423  -0.128  1.00  0.00           H  
HETATM   31  H14 UNL     1      -4.566  -0.972  -1.546  1.00  0.00           H  
HETATM   32  H15 UNL     1      -5.190   0.581  -2.168  1.00  0.00           H  
HETATM   33  H16 UNL     1      -3.556   0.534  -1.507  1.00  0.00           H  
HETATM   34  H17 UNL     1      -3.846   2.207   0.040  1.00  0.00           H  
HETATM   35  H18 UNL     1      -5.514   2.506  -0.547  1.00  0.00           H  
HETATM   36  H19 UNL     1      -5.284   2.249   1.206  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3    3
CONECT    3    4
CONECT    4    5    5    5
CONECT    5    6
CONECT    6    7   21   22
CONECT    7    8    8   23
CONECT    8    9   24
CONECT    9   10   10   25
CONECT   10   11   26
CONECT   11   12   12   13
CONECT   13   14   27
CONECT   14   15   28   29
CONECT   15   16   17   30
CONECT   16   31   32   33
CONECT   17   34   35   36
END

HMDB0037770
     RDKit          3D
Neopellitorine A
 36 35  0  0  0  0  0  0  0  0999 V2000
    8.0780    1.9727   -2.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1429    1.1887   -1.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3841    0.5408   -0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5073   -0.2001   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7733   -0.8330    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8625   -1.5948    1.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085   -1.6570    0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645   -1.1588    1.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1597   -1.2772    0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174   -0.7934    1.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471   -0.8871    0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317   -1.4275   -0.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3707   -0.3632    1.5444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7286   -0.3097    1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1322    0.4819   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5602    0.1035   -1.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9159    1.9936    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8736    3.0718   -2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9844    1.6503   -3.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1192    1.8339   -1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2984   -2.6177    1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800   -1.1132    2.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877   -2.1226    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447   -0.6927    2.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623   -1.7443   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044   -0.3318    2.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1738    0.0782    2.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1549   -1.3559    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3678    0.0357    2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2682    0.4234   -0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5665   -0.9718   -1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1903    0.5808   -2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5564    0.5336   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8464    2.2070    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5140    2.5065   -0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2844    2.2493    1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 16 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 17 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,4-Undecadiene-7,9-diynoic acid isobutylamide	HMDB

Chemical Formula

C₁₅H₁₉NO

Average Molecular Weight

229.3175

Monoisotopic Molecular Weight

229.146664235

IUPAC Name

(2E,4E)-N-(2-methylpropyl)undeca-2,4-dien-7,9-diynamide

Traditional Name

(2E,4E)-N-(2-methylpropyl)undeca-2,4-dien-7,9-diynamide

CAS Registry Number

Not Available

SMILES

CC#CC#CC\C=C\C=C\C(=O)NCC(C)C

InChI Identifier

InChI=1S/C15H19NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h9-12,14H,8,13H2,1-3H3,(H,16,17)/b10-9+,12-11+

InChI Key

LFYBJVLJNNOYNG-HULFFUFUSA-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

Not Available

Urine (HMDB: HMDB0037770)

Cytoplasm (HMDB: HMDB0037770)
Cell membrane (HMDB: HMDB0037770)

Cellular substructure

Membrane (HMDB: HMDB0037770)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037770)

Source

Endogenous

Endogenous (HMDB: HMDB0037770)

Plant

Plant (HMDB: HMDB0037770)

Animal

Animal (HMDB: HMDB0037770)

Exogenous

Food

Food (HMDB: HMDB0037770)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0037770)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0037770)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0037770)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0037770)

Nutrient

Nutrient (HMDB: HMDB0037770)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037770)

Emulsifier (HMDB: HMDB0037770)

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0091 g/L	ALOGPS
logP	4.04	ALOGPS
logP	3.5	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	15.6	ChemAxon
pKa (Strongest Basic)	2.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.1 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	75.47 m³·mol⁻¹	ChemAxon
Polarizability	28.9 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	152.976	30932474
DeepCCS	[M-H]-	150.58	30932474
DeepCCS	[M-2H]-	183.809	30932474
DeepCCS	[M+Na]+	158.892	30932474
AllCCS	[M+H]+	156.7	32859911
AllCCS	[M+H-H2O]+	153.1	32859911
AllCCS	[M+NH4]+	160.0	32859911
AllCCS	[M+Na]+	161.0	32859911
AllCCS	[M-H]-	158.3	32859911
AllCCS	[M+Na-2H]-	159.0	32859911
AllCCS	[M+HCOO]-	159.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neopellitorine A	CC#CC#CC\C=C\C=C\C(=O)NCC(C)C	3352.8	Standard polar	33892256
Neopellitorine A	CC#CC#CC\C=C\C=C\C(=O)NCC(C)C	2090.7	Standard non polar	33892256
Neopellitorine A	CC#CC#CC\C=C\C=C\C(=O)NCC(C)C	2207.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Neopellitorine A,1TMS,isomer #1	CC#CC#CC/C=C/C=C/C(=O)N(CC(C)C)[Si](C)(C)C	2145.8	Semi standard non polar	33892256
Neopellitorine A,1TMS,isomer #1	CC#CC#CC/C=C/C=C/C(=O)N(CC(C)C)[Si](C)(C)C	2214.7	Standard non polar	33892256
Neopellitorine A,1TBDMS,isomer #1	CC#CC#CC/C=C/C=C/C(=O)N(CC(C)C)[Si](C)(C)C(C)(C)C	2363.6	Semi standard non polar	33892256
Neopellitorine A,1TBDMS,isomer #1	CC#CC#CC/C=C/C=C/C(=O)N(CC(C)C)[Si](C)(C)C(C)(C)C	2437.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Neopellitorine A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a70-6910000000-3763547cb43ddaaf4ebd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neopellitorine A 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 - Neopellitorine A 10V, Negative-QTOF	splash10-004i-1390000000-739a1513b0fcf9ac4eba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neopellitorine A 20V, Negative-QTOF	splash10-00b9-4940000000-9d0e4378f6e6430ba51d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neopellitorine A 40V, Negative-QTOF	splash10-00fu-9500000000-b4306ff748b309e31c8e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neopellitorine A 10V, Negative-QTOF	splash10-004i-0690000000-ef5cf0ffeaf1e62c449e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neopellitorine A 20V, Negative-QTOF	splash10-004i-5940000000-f8c750746519d38e109d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neopellitorine A 40V, Negative-QTOF	splash10-01pc-9400000000-0f894f4f99dda32a8ba5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neopellitorine A 10V, Positive-QTOF	splash10-00di-9130000000-57a46faf418c38edfb6d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neopellitorine A 20V, Positive-QTOF	splash10-00di-9100000000-412a2c5481baee6e47c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neopellitorine A 40V, Positive-QTOF	splash10-0a4i-9000000000-3c4cf73148a8ed404aaa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neopellitorine A 10V, Positive-QTOF	splash10-001i-5690000000-77f2a1a96d49a1fe1770	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neopellitorine A 20V, Positive-QTOF	splash10-00or-9200000000-871d43bdcb3734f7808f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neopellitorine A 40V, Positive-QTOF	splash10-004r-9100000000-56a9221073391baddd52	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB016912

KNApSAcK ID

C00037546

Chemspider ID

552316

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

636555

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 Neopellitorine A (HMDB0037770)

MOL for HMDB0037770 (Neopellitorine A)

3D MOL for HMDB0037770 (Neopellitorine A)

3D SDF for HMDB0037770 (Neopellitorine A)

3D-SDF for HMDB0037770 (Neopellitorine A)

PDB for HMDB0037770 (Neopellitorine A)

3D PDB for HMDB0037770 (Neopellitorine A)

SMILES for HMDB0037770 (Neopellitorine A)

INCHI for HMDB0037770 (Neopellitorine A)

Structure for HMDB0037770 (Neopellitorine A)

3D Structure for HMDB0037770 (Neopellitorine A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra