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Showing metabocard for 9-Undecenal (HMDB0037807)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:04:01 UTC
Update Date2023-02-21 17:26:04 UTC
HMDB IDHMDB0037807
Secondary Accession Numbers
  • HMDB37807
Metabolite Identification
Common Name9-Undecenal
Description9-Undecenal belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. 9-Undecenal is an aldehydic, citrus, and floral tasting compound. Based on a literature review very few articles have been published on 9-Undecenal.
Structure
Data?1677000364
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037807 (9-Undecenal)

  Mrv0541 05061310012D          

 12 11  0  0  0  0            999 V2000
    0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  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  2  0  0  0  0
M  END
Download

3D MOL for HMDB0037807 (9-Undecenal)

HMDB0037807
     RDKit          3D
9-Undecenal
 32 31  0  0  0  0  0  0  0  0999 V2000
    5.2649    1.4547   -0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8599    1.1032   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0674    0.5889   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6633    0.2543   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314   -1.2068   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354   -1.5981   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9529   -0.8342    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3343   -1.2949   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4167   -0.6163    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4214    0.8731    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5261    1.4420    1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2492    0.7198    1.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2954    2.5270   -0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8748    1.2589   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5920    0.8226    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079    1.2813   -2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4067    0.4020    0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644    0.8627    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5084    0.5760   -1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682   -1.8306   -0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368   -1.4648    0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170   -2.6893   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1434   -1.3146   -1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -1.0218    1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078    0.2509   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3820   -2.3846    0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612   -1.1162   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3869   -1.0577    0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270   -0.9082    1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    1.0906   -0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4444    1.3297    0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6845    2.5004    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
M  END
Download

3D SDF for HMDB0037807 (9-Undecenal)

  Mrv0541 05061310012D          

 12 11  0  0  0  0            999 V2000
    0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  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  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037807

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C\CCCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h2-3,11H,4-10H2,1H3/b3-2+

> <INCHI_KEY>
ZFMUIJVOIVHGCF-NSCUHMNNSA-N

> <FORMULA>
C11H20O

> <MOLECULAR_WEIGHT>
168.2759

> <EXACT_MASS>
168.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.118844640402774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9E)-undec-9-enal

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
3.513201543666667

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.555511835398057

> <JCHEM_PKA_STRONGEST_BASIC>
-6.94430599953159

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
54.2698

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9E)-undec-9-enal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037807 (9-Undecenal)

HMDB0037807
     RDKit          3D
9-Undecenal
 32 31  0  0  0  0  0  0  0  0999 V2000
    5.2649    1.4547   -0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8599    1.1032   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0674    0.5889   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6633    0.2543   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314   -1.2068   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354   -1.5981   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9529   -0.8342    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3343   -1.2949   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4167   -0.6163    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4214    0.8731    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5261    1.4420    1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2492    0.7198    1.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2954    2.5270   -0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8748    1.2589   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5920    0.8226    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079    1.2813   -2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4067    0.4020    0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644    0.8627    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5084    0.5760   -1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682   -1.8306   -0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368   -1.4648    0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170   -2.6893   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1434   -1.3146   -1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -1.0218    1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078    0.2509   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3820   -2.3846    0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612   -1.1162   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3869   -1.0577    0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270   -0.9082    1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    1.0906   -0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4444    1.3297    0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6845    2.5004    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
M  END
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PDB for HMDB0037807 (9-Undecenal)

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       1.595   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.929   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+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                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0037807 (9-Undecenal)

COMPND    HMDB0037807
HETATM    1  C1  UNL     1       5.265   1.455  -0.724  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.860   1.103  -1.039  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.067   0.589  -0.113  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.663   0.254  -0.487  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.431  -1.207  -0.276  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.035  -1.598  -0.655  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.953  -0.834   0.196  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.334  -1.295  -0.230  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.417  -0.616   0.552  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.421   0.873   0.404  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.526   1.442   1.204  1.00  0.00           C  
HETATM   12  O1  UNL     1      -5.249   0.720   1.839  1.00  0.00           O  
HETATM   13  H1  UNL     1       5.295   2.527  -0.450  1.00  0.00           H  
HETATM   14  H2  UNL     1       5.875   1.259  -1.627  1.00  0.00           H  
HETATM   15  H3  UNL     1       5.592   0.823   0.120  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.508   1.281  -2.049  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.407   0.402   0.913  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.964   0.863   0.159  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.508   0.576  -1.532  1.00  0.00           H  
HETATM   20  H8  UNL     1       2.168  -1.831  -0.847  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.537  -1.465   0.817  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.117  -2.689  -0.531  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.143  -1.315  -1.711  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.813  -1.022   1.279  1.00  0.00           H  
HETATM   25  H13 UNL     1      -0.908   0.251  -0.052  1.00  0.00           H  
HETATM   26  H14 UNL     1      -2.382  -2.385   0.030  1.00  0.00           H  
HETATM   27  H15 UNL     1      -2.461  -1.116  -1.308  1.00  0.00           H  
HETATM   28  H16 UNL     1      -4.387  -1.058   0.181  1.00  0.00           H  
HETATM   29  H17 UNL     1      -3.327  -0.908   1.636  1.00  0.00           H  
HETATM   30  H18 UNL     1      -3.609   1.091  -0.677  1.00  0.00           H  
HETATM   31  H19 UNL     1      -2.444   1.330   0.641  1.00  0.00           H  
HETATM   32  H20 UNL     1      -4.684   2.500   1.219  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3   16
CONECT    3    4   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8   24   25
CONECT    8    9   26   27
CONECT    9   10   28   29
CONECT   10   11   30   31
CONECT   11   12   12   32
END
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SMILES for HMDB0037807 (9-Undecenal)

C\C=C\CCCCCCCC=O
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INCHI for HMDB0037807 (9-Undecenal)

InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h2-3,11H,4-10H2,1H3/b3-2+
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Synonyms
ValueSource
9-HendecenalHMDB
Aldehyde C-11 undecylenicHMDB
FEMA 3094HMDB
Undec-9-en-1-alHMDB
Undecenoic aldehydeHMDB
Chemical FormulaC11H20O
Average Molecular Weight168.2759
Monoisotopic Molecular Weight168.151415262
IUPAC Name(9E)-undec-9-enal
Traditional Name(9E)-undec-9-enal
CAS Registry Number143-14-6
SMILES
C\C=C\CCCCCCCC=O
InChI Identifier
InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h2-3,11H,4-10H2,1H3/b3-2+
InChI KeyZFMUIJVOIVHGCF-NSCUHMNNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Alpha-hydrogen aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point239.00 to 240.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility22.27 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.107 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016952
KNApSAcK IDNot Available
Chemspider ID4936486
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6431148
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1035131
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .