Hmdb loader

Showing metabocard for (9Z)-12-oxo-dodec-9-enoate (HMDB0303984)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 06:11:37 UTC
Update Date2021-09-24 06:11:37 UTC
HMDB IDHMDB0303984
Secondary Accession NumbersNone
Metabolite Identification
Common Name(9Z)-12-oxo-dodec-9-enoate
Description (9z)-12-oxo-dodec-9-enoate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). (9z)-12-oxo-dodec-9-enoate can be found in a number of food items such as abiyuch, butternut squash, prickly pear, and garden tomato (variety), which makes (9z)-12-oxo-dodec-9-enoate a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303984 ((9Z)-12-oxo-dodec-9-enoate)


  Mrv1533005141512232D          

 15 14  0  0  0  0            999 V2000
    0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.9993    1.3184    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  CHG  1  15  -1
M  END
Download

3D MOL for HMDB0303984 ((9Z)-12-oxo-dodec-9-enoate)

HMDB0303984
     RDKit          3D
(9Z)-12-oxo-dodec-9-enoate
 34 33  0  0  0  0  0  0  0  0999 V2000
    5.6309    0.7710    1.8530 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246    0.5923    0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2371   -0.5264   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8195   -0.3732   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772    0.6706   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452    0.7367   -0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177    0.8418    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6637    0.9173    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1257   -0.2965   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5894   -0.3386   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904   -0.2769    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9464   -0.3229    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3663   -1.5544   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5619   -2.4874   -0.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6709   -1.6679   -0.9182 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.4808    1.3358    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3778   -1.4718    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8381   -0.6338   -1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689   -1.2061   -1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941    1.4905    0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510    1.6453   -1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -0.1308   -1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647   -0.0638    1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907    1.7064    1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283    1.8593   -0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832    1.0092    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5907   -0.3300   -1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7888   -1.1938    0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8607    0.4925   -1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530   -1.2607   -1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532    0.7183    1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2801   -1.0233    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1798    0.5898   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6089   -0.2185    1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  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  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
M  CHG  1  15  -1
M  END
Download

3D SDF for HMDB0303984 ((9Z)-12-oxo-dodec-9-enoate)


  Mrv1533005141512232D          

 15 14  0  0  0  0            999 V2000
    0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.9993    1.3184    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  CHG  1  15  -1
M  END
> <DATABASE_ID>
HMDB0303984

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-]C(=O)CCCCCCCC=CCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h5,7,11H,1-4,6,8-10H2,(H,14,15)/p-1

> <INCHI_KEY>
KIHXTOVLSZRTHJ-UHFFFAOYSA-M

> <FORMULA>
C12H19O3

> <MOLECULAR_WEIGHT>
211.282

> <EXACT_MASS>
211.133968052

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.527760077449337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-oxododec-9-enoate

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
2.637528443666667

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.39079762680774

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283904201

> <JCHEM_PKA_STRONGEST_BASIC>
-7.036019798994997

> <JCHEM_POLAR_SURFACE_AREA>
57.2

> <JCHEM_REFRACTIVITY>
71.3733

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-oxododec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303984 ((9Z)-12-oxo-dodec-9-enoate)

HMDB0303984
     RDKit          3D
(9Z)-12-oxo-dodec-9-enoate
 34 33  0  0  0  0  0  0  0  0999 V2000
    5.6309    0.7710    1.8530 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246    0.5923    0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2371   -0.5264   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8195   -0.3732   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772    0.6706   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452    0.7367   -0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177    0.8418    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6637    0.9173    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1257   -0.2965   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5894   -0.3386   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904   -0.2769    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9464   -0.3229    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3663   -1.5544   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5619   -2.4874   -0.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6709   -1.6679   -0.9182 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.4808    1.3358    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3778   -1.4718    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8381   -0.6338   -1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689   -1.2061   -1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941    1.4905    0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510    1.6453   -1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -0.1308   -1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647   -0.0638    1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907    1.7064    1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283    1.8593   -0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832    1.0092    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5907   -0.3300   -1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7888   -1.1938    0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8607    0.4925   -1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530   -1.2607   -1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532    0.7183    1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2801   -1.0233    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1798    0.5898   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6089   -0.2185    1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  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  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
M  CHG  1  15  -1
M  END
Download

PDB for HMDB0303984 ((9Z)-12-oxo-dodec-9-enoate)

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0       0.262   4.771   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.072   4.001   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.595   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.929   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O-1
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1    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   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END
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3D PDB for HMDB0303984 ((9Z)-12-oxo-dodec-9-enoate)

COMPND    HMDB0303984
HETATM    1  O1  UNL     1       5.631   0.771   1.853  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.825   0.592   0.663  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.237  -0.526  -0.091  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.819  -0.373  -0.437  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.077   0.671  -0.116  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.645   0.737  -0.513  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.818   0.842   0.734  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.664   0.917   0.462  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.126  -0.296  -0.259  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.589  -0.339  -0.587  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.490  -0.277   0.580  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.946  -0.323   0.210  1.00  0.00           C  
HETATM   13  C12 UNL     1      -5.366  -1.554  -0.473  1.00  0.00           C  
HETATM   14  O2  UNL     1      -4.562  -2.487  -0.650  1.00  0.00           O  
HETATM   15  O3  UNL     1      -6.671  -1.668  -0.918  1.00  0.00           O1-
HETATM   16  H1  UNL     1       6.481   1.336   0.174  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.378  -1.472   0.505  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.838  -0.634  -1.039  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.369  -1.206  -1.007  1.00  0.00           H  
HETATM   20  H5  UNL     1       3.494   1.491   0.437  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.551   1.645  -1.151  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.423  -0.131  -1.133  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.065  -0.064   1.354  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.191   1.706   1.319  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.828   1.859  -0.106  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.183   1.009   1.425  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.591  -0.330  -1.251  1.00  0.00           H  
HETATM   28  H13 UNL     1      -0.789  -1.194   0.289  1.00  0.00           H  
HETATM   29  H14 UNL     1      -2.861   0.492  -1.289  1.00  0.00           H  
HETATM   30  H15 UNL     1      -2.753  -1.261  -1.169  1.00  0.00           H  
HETATM   31  H16 UNL     1      -3.353   0.718   1.097  1.00  0.00           H  
HETATM   32  H17 UNL     1      -3.280  -1.023   1.370  1.00  0.00           H  
HETATM   33  H18 UNL     1      -5.180   0.590  -0.409  1.00  0.00           H  
HETATM   34  H19 UNL     1      -5.609  -0.218   1.099  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   16
CONECT    3    4   17   18
CONECT    4    5    5   19
CONECT    5    6   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11   29   30
CONECT   11   12   31   32
CONECT   12   13   33   34
CONECT   13   14   14   15
END
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SMILES for HMDB0303984 ((9Z)-12-oxo-dodec-9-enoate)

[O-]C(=O)CCCCCCCC=CCC=O
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INCHI for HMDB0303984 ((9Z)-12-oxo-dodec-9-enoate)

InChI=1S/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h5,7,11H,1-4,6,8-10H2,(H,14,15)/p-1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
12-Oxododec-9-enoic acidGenerator
(9Z)-12-oxo-Dodec-9-enoic acidGenerator
Chemical FormulaC12H19O3
Average Molecular Weight211.282
Monoisotopic Molecular Weight211.133968052
IUPAC Name12-oxododec-9-enoate
Traditional Name12-oxododec-9-enoate
CAS Registry NumberNot Available
SMILES
[O-]C(=O)CCCCCCCC=CCC=O
InChI Identifier
InChI=1S/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h5,7,11H,1-4,6,8-10H2,(H,14,15)/p-1
InChI KeyKIHXTOVLSZRTHJ-UHFFFAOYSA-M
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Unsaturated fatty acid
  • Straight chain fatty acid
  • Alpha-hydrogen aldehyde
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.76ALOGPS
logP2.64ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)4.99ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area57.2 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity71.37 m³·mol⁻¹ChemAxon
Polarizability24.53 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+149.83132859911
AllCCS[M+H-H2O]+146.2532859911
AllCCS[M+Na]+154.11732859911
AllCCS[M+NH4]+153.15932859911
AllCCS[M-H]-152.4932859911
AllCCS[M+Na-2H]-153.48232859911
AllCCS[M+HCOO]-154.68132859911
DeepCCS[M+H]+149.85330932474
DeepCCS[M-H]-147.25830932474
DeepCCS[M-2H]-182.97530932474
DeepCCS[M+Na]+157.80130932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(9Z)-12-oxo-dodec-9-enoate,1TMS,isomer #1C[Si](C)(C)OC=CC=CCCCCCCCC(=O)[O-]1963.3Semi standard non polar33892256
(9Z)-12-oxo-dodec-9-enoate,1TMS,isomer #1C[Si](C)(C)OC=CC=CCCCCCCCC(=O)[O-]1825.2Standard non polar33892256
(9Z)-12-oxo-dodec-9-enoate,1TMS,isomer #1C[Si](C)(C)OC=CC=CCCCCCCCC(=O)[O-]2198.1Standard polar33892256
(9Z)-12-oxo-dodec-9-enoate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CC=CCCCCCCCC(=O)[O-]2187.4Semi standard non polar33892256
(9Z)-12-oxo-dodec-9-enoate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CC=CCCCCCCCC(=O)[O-]2028.3Standard non polar33892256
(9Z)-12-oxo-dodec-9-enoate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CC=CCCCCCCCC(=O)[O-]2305.9Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (9Z)-12-oxo-dodec-9-enoate 10V, Negative-QTOFsplash10-03di-0890000000-f3a3582faa81e5e2a3952019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (9Z)-12-oxo-dodec-9-enoate 20V, Negative-QTOFsplash10-029x-0930000000-c746632434b4b7fd9bc82019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (9Z)-12-oxo-dodec-9-enoate 40V, Negative-QTOFsplash10-0006-9400000000-04cd03b410c3ebdddd5c2019-02-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB030135
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available