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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:48:30 UTC

Update Date

2023-02-21 17:21:44 UTC

HMDB ID

HMDB0032210

Secondary Accession Numbers

HMDB32210

Metabolite Identification

Common Name

N-Cyclopropyl-trans-2-cis-6-nonadienamide

Description

N-Cyclopropyl-trans-2-cis-6-nonadienamide 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, N-cyclopropyl-trans-2-cis-6-nonadienamide is considered to be a fatty amide. Based on a literature review a small amount of articles have been published on N-Cyclopropyl-trans-2-cis-6-nonadienamide.

Structure

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

HMDB0032210
     RDKit          3D
N-Cyclopropyl-trans-2-cis-6-nonadienamide
 33 33  0  0  0  0  0  0  0  0999 V2000
    6.0593   -0.7484   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955    0.2494    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9527    0.3056   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6883    0.0107   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224   -0.4327    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    0.4833    1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066    0.6060    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3089    0.2487    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897    0.3354   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4059    0.7730   -1.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7366   -0.0654    0.1702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9682   -0.0128   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1673    0.5570    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1249   -0.8515   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5839   -1.2197    0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298   -0.2456   -0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5482   -1.4981   -1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5406    1.2309    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7029   -0.0738    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699    0.6289   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138    0.1005   -1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159   -1.4373    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8229   -0.5912    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7531    0.1051    2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408    1.5167    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310    0.9866   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047   -0.1299    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149   -0.4292    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8502    0.3810   -1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7518    1.3316   -0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0288    0.7007    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7740   -1.1499   -1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0703   -1.6661    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 12  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
M  END


  Mrv0541 02241220482D          

 14 14  0  0  0  0            999 V2000
   -0.4763    2.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053   -0.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197   -0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342   -0.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342    0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0487    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  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  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032210

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/CC\C=C\C(=O)NC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO/c1-2-3-4-5-6-7-8-12(14)13-11-9-10-11/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,13,14)/b4-3-,8-7+

> <INCHI_KEY>
BTSTZWOTLKSKHV-ODYTWBPASA-N

> <FORMULA>
C12H19NO

> <MOLECULAR_WEIGHT>
193.2854

> <EXACT_MASS>
193.146664235

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.11223289403503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,6Z)-N-cyclopropylnona-2,6-dienamide

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
2.6628019443333337

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.2726034310765

> <JCHEM_PKA_STRONGEST_BASIC>
1.9319431044756672

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
61.016600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6Z)-N-cyclopropylnona-2,6-dienamide

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032210
     RDKit          3D
N-Cyclopropyl-trans-2-cis-6-nonadienamide
 33 33  0  0  0  0  0  0  0  0999 V2000
    6.0593   -0.7484   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955    0.2494    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9527    0.3056   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6883    0.0107   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224   -0.4327    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    0.4833    1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066    0.6060    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3089    0.2487    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897    0.3354   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4059    0.7730   -1.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7366   -0.0654    0.1702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9682   -0.0128   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1673    0.5570    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1249   -0.8515   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5839   -1.2197    0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298   -0.2456   -0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5482   -1.4981   -1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5406    1.2309    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7029   -0.0738    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699    0.6289   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138    0.1005   -1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159   -1.4373    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8229   -0.5912    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7531    0.1051    2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408    1.5167    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310    0.9866   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047   -0.1299    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149   -0.4292    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8502    0.3810   -1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7518    1.3316   -0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0288    0.7007    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7740   -1.1499   -1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0703   -1.6661    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 12  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  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  O   UNK     0      -0.889   5.509   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.889   3.969   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.223   3.199   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.223   1.659   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.557   0.889   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.557  -0.651   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.890  -1.421   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.224  -0.651   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.224   0.889   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.558   1.659   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.445   3.199   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.445   1.659   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.215   0.325   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.325   0.325   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
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                                                            
CONECT   11    2   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   14                                                       
CONECT   14   13   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0032210
HETATM    1  C1  UNL     1       6.059  -0.748  -0.353  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.995   0.249   0.130  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.953   0.306  -0.902  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.688   0.011  -0.751  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.122  -0.433   0.518  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.032   0.483   1.040  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.107   0.606   0.127  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.309   0.249   0.516  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.490   0.335  -0.318  1.00  0.00           C  
HETATM   10  O1  UNL     1      -2.406   0.773  -1.492  1.00  0.00           O  
HETATM   11  N1  UNL     1      -3.737  -0.065   0.170  1.00  0.00           N  
HETATM   12  C10 UNL     1      -4.968  -0.013  -0.595  1.00  0.00           C  
HETATM   13  C11 UNL     1      -6.167   0.557   0.207  1.00  0.00           C  
HETATM   14  C12 UNL     1      -6.125  -0.851  -0.275  1.00  0.00           C  
HETATM   15  H1  UNL     1       6.584  -1.220   0.498  1.00  0.00           H  
HETATM   16  H2  UNL     1       6.830  -0.246  -0.971  1.00  0.00           H  
HETATM   17  H3  UNL     1       5.548  -1.498  -1.010  1.00  0.00           H  
HETATM   18  H4  UNL     1       5.541   1.231   0.141  1.00  0.00           H  
HETATM   19  H5  UNL     1       4.703  -0.074   1.122  1.00  0.00           H  
HETATM   20  H6  UNL     1       4.270   0.629  -1.902  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.014   0.101  -1.625  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.616  -1.437   0.380  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.823  -0.591   1.338  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.753   0.105   2.045  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.441   1.517   1.224  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.031   0.987  -0.862  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.405  -0.130   1.521  1.00  0.00           H  
HETATM   28  H14 UNL     1      -3.815  -0.429   1.142  1.00  0.00           H  
HETATM   29  H15 UNL     1      -4.850   0.381  -1.631  1.00  0.00           H  
HETATM   30  H16 UNL     1      -6.752   1.332  -0.316  1.00  0.00           H  
HETATM   31  H17 UNL     1      -6.029   0.701   1.285  1.00  0.00           H  
HETATM   32  H18 UNL     1      -6.774  -1.150  -1.148  1.00  0.00           H  
HETATM   33  H19 UNL     1      -6.070  -1.666   0.482  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4    4   20
CONECT    4    5   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8    8   26
CONECT    8    9   27
CONECT    9   10   10   11
CONECT   11   12   28
CONECT   12   13   14   29
CONECT   13   14   30   31
CONECT   14   32   33
END

HMDB0032210
     RDKit          3D
N-Cyclopropyl-trans-2-cis-6-nonadienamide
 33 33  0  0  0  0  0  0  0  0999 V2000
    6.0593   -0.7484   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955    0.2494    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9527    0.3056   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6883    0.0107   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224   -0.4327    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    0.4833    1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066    0.6060    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3089    0.2487    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897    0.3354   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4059    0.7730   -1.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7366   -0.0654    0.1702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9682   -0.0128   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1673    0.5570    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1249   -0.8515   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5839   -1.2197    0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298   -0.2456   -0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5482   -1.4981   -1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5406    1.2309    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7029   -0.0738    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699    0.6289   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138    0.1005   -1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159   -1.4373    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8229   -0.5912    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7531    0.1051    2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408    1.5167    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310    0.9866   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047   -0.1299    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149   -0.4292    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8502    0.3810   -1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7518    1.3316   -0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0288    0.7007    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7740   -1.1499   -1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0703   -1.6661    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 12  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2E,6Z)-N-Cyclopropylnona-2,6-dienamide	HMDB

Chemical Formula

C₁₂H₁₉NO

Average Molecular Weight

193.2854

Monoisotopic Molecular Weight

193.146664235

IUPAC Name

(2E,6Z)-N-cyclopropylnona-2,6-dienamide

Traditional Name

(2E,6Z)-N-cyclopropylnona-2,6-dienamide

CAS Registry Number

608514-55-2

SMILES

CC\C=C/CC\C=C\C(=O)NC1CC1

InChI Identifier

InChI=1S/C12H19NO/c1-2-3-4-5-6-7-8-12(14)13-11-9-10-11/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,13,14)/b4-3-,8-7+

InChI Key

BTSTZWOTLKSKHV-ODYTWBPASA-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 homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0032210)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032210)

Source

Endogenous

Endogenous (HMDB: HMDB0032210)

Animal

Animal (HMDB: HMDB0032210)

Exogenous

Food

Food (HMDB: HMDB0032210)

Exogenous (HMDB: HMDB0032210)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032210)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032210)

Lipid metabolism pathway (HMDB: HMDB0032210)

Cellular process

Cell signaling (HMDB: HMDB0032210)

Biochemical process

Lipid transport (HMDB: HMDB0032210)

Role

Biological role

Energy source (HMDB: HMDB0032210)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032210)

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	0.14 g/L	ALOGPS
logP	3.35	ALOGPS
logP	2.66	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	16.27	ChemAxon
pKa (Strongest Basic)	1.93	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	6	ChemAxon
Refractivity	61.02 m³·mol⁻¹	ChemAxon
Polarizability	23.11 Å³	ChemAxon
Number of Rings	1	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]+	151.323	30932474
DeepCCS	[M-H]-	148.965	30932474
DeepCCS	[M-2H]-	183.755	30932474
DeepCCS	[M+Na]+	159.054	30932474
AllCCS	[M+H]+	148.5	32859911
AllCCS	[M+H-H2O]+	144.7	32859911
AllCCS	[M+NH4]+	152.1	32859911
AllCCS	[M+Na]+	153.1	32859911
AllCCS	[M-H]-	151.7	32859911
AllCCS	[M+Na-2H]-	152.7	32859911
AllCCS	[M+HCOO]-	153.8	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.	6.65 minutes	32390414
Predicted by Siyang on May 30, 2022	15.4754 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.73 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2408.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	408.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	169.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	271.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	274.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	589.9 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	554.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	81.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1419.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	487.9 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	1326.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	411.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	381.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	354.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	353.4 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	7.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Cyclopropyl-trans-2-cis-6-nonadienamide	CC\C=C/CC\C=C\C(=O)NC1CC1	2538.0	Standard polar	33892256
N-Cyclopropyl-trans-2-cis-6-nonadienamide	CC\C=C/CC\C=C\C(=O)NC1CC1	1657.6	Standard non polar	33892256
N-Cyclopropyl-trans-2-cis-6-nonadienamide	CC\C=C/CC\C=C\C(=O)NC1CC1	1747.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Cyclopropyl-trans-2-cis-6-nonadienamide,1TMS,isomer #1	CC/C=C\CC/C=C/C(=O)N(C1CC1)[Si](C)(C)C	1690.2	Semi standard non polar	33892256
N-Cyclopropyl-trans-2-cis-6-nonadienamide,1TMS,isomer #1	CC/C=C\CC/C=C/C(=O)N(C1CC1)[Si](C)(C)C	1822.3	Standard non polar	33892256
N-Cyclopropyl-trans-2-cis-6-nonadienamide,1TBDMS,isomer #1	CC/C=C\CC/C=C/C(=O)N(C1CC1)[Si](C)(C)C(C)(C)C	1914.5	Semi standard non polar	33892256
N-Cyclopropyl-trans-2-cis-6-nonadienamide,1TBDMS,isomer #1	CC/C=C\CC/C=C/C(=O)N(C1CC1)[Si](C)(C)C(C)(C)C	2048.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Cyclopropyl-trans-2-cis-6-nonadienamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-9500000000-037fd6b505b892e8f34b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Cyclopropyl-trans-2-cis-6-nonadienamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Cyclopropyl-trans-2-cis-6-nonadienamide 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 - N-Cyclopropyl-trans-2-cis-6-nonadienamide 10V, Positive-QTOF	splash10-0a4l-9700000000-015f6be6a6f82c0151bf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Cyclopropyl-trans-2-cis-6-nonadienamide 20V, Positive-QTOF	splash10-0a4i-9200000000-60da0f3778b20d15b7e1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Cyclopropyl-trans-2-cis-6-nonadienamide 40V, Positive-QTOF	splash10-0a4r-9000000000-a611c6bd129199e05f68	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Cyclopropyl-trans-2-cis-6-nonadienamide 10V, Negative-QTOF	splash10-0006-1900000000-d7db19c21841a730a566	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Cyclopropyl-trans-2-cis-6-nonadienamide 20V, Negative-QTOF	splash10-0a4l-3900000000-8b7db91c1435f92aa7be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Cyclopropyl-trans-2-cis-6-nonadienamide 40V, Negative-QTOF	splash10-0a4l-9500000000-c57282704e63bd4d7c1c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Cyclopropyl-trans-2-cis-6-nonadienamide 10V, Negative-QTOF	splash10-0006-0900000000-ee3a22be439b00cb8558	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Cyclopropyl-trans-2-cis-6-nonadienamide 20V, Negative-QTOF	splash10-052f-3900000000-b12e5709c44220d200af	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Cyclopropyl-trans-2-cis-6-nonadienamide 40V, Negative-QTOF	splash10-0006-9000000000-1638e27f720832000941	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Cyclopropyl-trans-2-cis-6-nonadienamide 10V, Positive-QTOF	splash10-0006-9500000000-ea26a970f5ebb1fc8e5a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Cyclopropyl-trans-2-cis-6-nonadienamide 20V, Positive-QTOF	splash10-0a4i-9000000000-685f80927be8a5c85761	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Cyclopropyl-trans-2-cis-6-nonadienamide 40V, Positive-QTOF	splash10-0a4i-9000000000-261451f654118618ae6c	2021-09-23	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

FDB009258

KNApSAcK ID

Not Available

Chemspider ID

9644436

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11469606

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 ]
(). EAFUS: Everything Added to Food in the United States.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for N-Cyclopropyl-trans-2-cis-6-nonadienamide (HMDB0032210)

MOL for HMDB0032210 (N-Cyclopropyl-trans-2-cis-6-nonadienamide)

3D MOL for HMDB0032210 (N-Cyclopropyl-trans-2-cis-6-nonadienamide)

3D SDF for HMDB0032210 (N-Cyclopropyl-trans-2-cis-6-nonadienamide)

3D-SDF for HMDB0032210 (N-Cyclopropyl-trans-2-cis-6-nonadienamide)

PDB for HMDB0032210 (N-Cyclopropyl-trans-2-cis-6-nonadienamide)

3D PDB for HMDB0032210 (N-Cyclopropyl-trans-2-cis-6-nonadienamide)

SMILES for HMDB0032210 (N-Cyclopropyl-trans-2-cis-6-nonadienamide)

INCHI for HMDB0032210 (N-Cyclopropyl-trans-2-cis-6-nonadienamide)

Structure for HMDB0032210 (N-Cyclopropyl-trans-2-cis-6-nonadienamide)

3D Structure for HMDB0032210 (N-Cyclopropyl-trans-2-cis-6-nonadienamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra