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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:04 UTC

Update Date

2022-03-07 02:52:23 UTC

HMDB ID

HMDB0029996

Secondary Accession Numbers

HMDB29996

Metabolite Identification

Common Name

9-Hentriacontanone

Description

9-Hentriacontanone belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Based on a literature review very few articles have been published on 9-Hentriacontanone.

Structure

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


  Mrv0541 05061304572D          

 32 31  0  0  0  0            999 V2000
   12.4855   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9197   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2052   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9145   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4907   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6289   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7762   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3434   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0618   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0579   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7724   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4868   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2013   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9158   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6302   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3447   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0592   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7737   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4881   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2026   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9171   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6315   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3460   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3473   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0605   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6328   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7749   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9184   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4894   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2039   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2039   -5.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 10  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
M  END

HMDB0029996
     RDKit          3D
9-Hentriacontanone
 94 93  0  0  0  0  0  0  0  0999 V2000
  -13.6659    1.9905    1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6178    2.8713    1.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  3  4  1  0
  4  5  1  0
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  6  7  1  0
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 32 92  1  0
 32 93  1  0
 32 94  1  0
M  END


  Mrv0541 05061304572D          

 32 31  0  0  0  0            999 V2000
   12.4855   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9197   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.4907   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.7762   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.7749   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9184   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4894   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2039   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2039   -5.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 10  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029996

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C31H62O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-31(32)29-27-25-10-8-6-4-2/h3-30H2,1-2H3

> <INCHI_KEY>
FDAMWNSHPQTDNC-UHFFFAOYSA-N

> <FORMULA>
C31H62O

> <MOLECULAR_WEIGHT>
450.8234

> <EXACT_MASS>
450.480066606

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
65.2163979054254

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hentriacontan-9-one

> <ALOGPS_LOGP>
10.69

> <JCHEM_LOGP>
13.066136792333332

> <ALOGPS_LOGS>
-7.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.346983285909678

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
145.07460000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hentriacontan-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029996
     RDKit          3D
9-Hentriacontanone
 94 93  0  0  0  0  0  0  0  0999 V2000
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 32 93  1  0
 32 94  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      23.306 -12.567   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      63.317 -12.567   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.640 -13.337   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      61.983 -13.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.974 -12.567   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      60.649 -12.567   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.307 -13.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      59.316 -13.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.641 -12.567   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      57.982 -12.567   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.975 -13.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.308 -12.567   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.642 -13.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.976 -12.567   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.309 -13.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.643 -12.567   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.977 -13.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.311 -12.567   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      40.644 -13.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      41.978 -12.567   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      43.312 -13.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      44.645 -12.567   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      45.979 -13.337   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      47.313 -12.567   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      56.648 -13.337   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      48.646 -13.337   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      55.315 -12.567   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      49.980 -12.567   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      53.981 -13.337   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      51.314 -13.337   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      52.647 -12.567   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      52.647 -11.027   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   25                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   26                                                       
CONECT   25   10   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   31                                                       
CONECT   31   29   30   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   62    0
END

COMPND    HMDB0029996
HETATM    1  C1  UNL     1     -13.666   1.990   1.032  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.618   2.871   1.638  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.231   2.307   1.555  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.736   2.066   0.166  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.329   1.494   0.285  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.715   1.217  -1.074  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.341   0.646  -0.802  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.581   0.334  -2.096  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.241  -0.270  -1.758  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.357   0.624  -0.950  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.052  -0.169  -0.652  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.147   0.683   0.134  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.916   0.180   0.732  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.183  -0.463  -0.042  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.209  -1.739  -0.644  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.736  -2.514  -1.488  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.019  -2.981  -0.912  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.063  -2.007  -0.583  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.287  -2.661   0.097  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.953  -3.676  -0.731  1.00  0.00           C  
HETATM   21  C21 UNL     1       6.076  -4.459  -0.220  1.00  0.00           C  
HETATM   22  C22 UNL     1       7.326  -3.880   0.258  1.00  0.00           C  
HETATM   23  C23 UNL     1       7.360  -3.032   1.437  1.00  0.00           C  
HETATM   24  O1  UNL     1       6.436  -2.725   2.118  1.00  0.00           O  
HETATM   25  C24 UNL     1       8.715  -2.490   1.834  1.00  0.00           C  
HETATM   26  C25 UNL     1       9.073  -1.376   0.918  1.00  0.00           C  
HETATM   27  C26 UNL     1       8.135  -0.213   0.890  1.00  0.00           C  
HETATM   28  C27 UNL     1       8.717   0.788  -0.097  1.00  0.00           C  
HETATM   29  C28 UNL     1       7.866   2.006  -0.248  1.00  0.00           C  
HETATM   30  C29 UNL     1       7.659   2.785   1.029  1.00  0.00           C  
HETATM   31  C30 UNL     1       6.767   3.975   0.653  1.00  0.00           C  
HETATM   32  C31 UNL     1       7.514   4.779  -0.386  1.00  0.00           C  
HETATM   33  H1  UNL     1     -14.162   1.412   1.843  1.00  0.00           H  
HETATM   34  H2  UNL     1     -14.461   2.677   0.624  1.00  0.00           H  
HETATM   35  H3  UNL     1     -13.280   1.367   0.226  1.00  0.00           H  
HETATM   36  H4  UNL     1     -12.864   3.029   2.706  1.00  0.00           H  
HETATM   37  H5  UNL     1     -12.598   3.887   1.170  1.00  0.00           H  
HETATM   38  H6  UNL     1     -10.542   3.028   2.050  1.00  0.00           H  
HETATM   39  H7  UNL     1     -11.137   1.344   2.102  1.00  0.00           H  
HETATM   40  H8  UNL     1     -10.687   2.996  -0.451  1.00  0.00           H  
HETATM   41  H9  UNL     1     -11.356   1.354  -0.412  1.00  0.00           H  
HETATM   42  H10 UNL     1      -8.716   2.266   0.812  1.00  0.00           H  
HETATM   43  H11 UNL     1      -9.405   0.550   0.845  1.00  0.00           H  
HETATM   44  H12 UNL     1      -8.607   2.120  -1.670  1.00  0.00           H  
HETATM   45  H13 UNL     1      -9.315   0.404  -1.544  1.00  0.00           H  
HETATM   46  H14 UNL     1      -7.398  -0.235  -0.134  1.00  0.00           H  
HETATM   47  H15 UNL     1      -6.706   1.409  -0.261  1.00  0.00           H  
HETATM   48  H16 UNL     1      -6.427   1.355  -2.555  1.00  0.00           H  
HETATM   49  H17 UNL     1      -7.147  -0.335  -2.757  1.00  0.00           H  
HETATM   50  H18 UNL     1      -4.753  -0.504  -2.748  1.00  0.00           H  
HETATM   51  H19 UNL     1      -5.408  -1.258  -1.284  1.00  0.00           H  
HETATM   52  H20 UNL     1      -4.779   0.910   0.015  1.00  0.00           H  
HETATM   53  H21 UNL     1      -4.052   1.519  -1.505  1.00  0.00           H  
HETATM   54  H22 UNL     1      -2.656  -0.277  -1.721  1.00  0.00           H  
HETATM   55  H23 UNL     1      -3.315  -1.121  -0.211  1.00  0.00           H  
HETATM   56  H24 UNL     1      -2.785   1.139   0.981  1.00  0.00           H  
HETATM   57  H25 UNL     1      -1.889   1.640  -0.445  1.00  0.00           H  
HETATM   58  H26 UNL     1      -1.168  -0.581   1.556  1.00  0.00           H  
HETATM   59  H27 UNL     1      -0.400   1.040   1.309  1.00  0.00           H  
HETATM   60  H28 UNL     1       0.988  -0.625   0.763  1.00  0.00           H  
HETATM   61  H29 UNL     1       0.669   0.239  -0.745  1.00  0.00           H  
HETATM   62  H30 UNL     1      -0.522  -2.417   0.259  1.00  0.00           H  
HETATM   63  H31 UNL     1      -1.155  -1.608  -1.233  1.00  0.00           H  
HETATM   64  H32 UNL     1       0.161  -3.399  -1.946  1.00  0.00           H  
HETATM   65  H33 UNL     1       0.963  -1.864  -2.398  1.00  0.00           H  
HETATM   66  H34 UNL     1       2.403  -3.844  -1.537  1.00  0.00           H  
HETATM   67  H35 UNL     1       1.770  -3.524   0.069  1.00  0.00           H  
HETATM   68  H36 UNL     1       3.497  -1.666  -1.607  1.00  0.00           H  
HETATM   69  H37 UNL     1       2.855  -1.096  -0.084  1.00  0.00           H  
HETATM   70  H38 UNL     1       3.957  -3.057   1.069  1.00  0.00           H  
HETATM   71  H39 UNL     1       4.926  -1.763   0.308  1.00  0.00           H  
HETATM   72  H40 UNL     1       4.149  -4.437  -1.022  1.00  0.00           H  
HETATM   73  H41 UNL     1       5.223  -3.207  -1.740  1.00  0.00           H  
HETATM   74  H42 UNL     1       6.373  -5.201  -1.052  1.00  0.00           H  
HETATM   75  H43 UNL     1       5.720  -5.204   0.573  1.00  0.00           H  
HETATM   76  H44 UNL     1       7.938  -3.396  -0.573  1.00  0.00           H  
HETATM   77  H45 UNL     1       8.009  -4.770   0.511  1.00  0.00           H  
HETATM   78  H46 UNL     1       9.426  -3.347   1.778  1.00  0.00           H  
HETATM   79  H47 UNL     1       8.644  -2.166   2.880  1.00  0.00           H  
HETATM   80  H48 UNL     1      10.085  -1.008   1.199  1.00  0.00           H  
HETATM   81  H49 UNL     1       9.177  -1.717  -0.153  1.00  0.00           H  
HETATM   82  H50 UNL     1       7.952   0.248   1.869  1.00  0.00           H  
HETATM   83  H51 UNL     1       7.128  -0.487   0.471  1.00  0.00           H  
HETATM   84  H52 UNL     1       9.738   1.113   0.251  1.00  0.00           H  
HETATM   85  H53 UNL     1       8.856   0.340  -1.088  1.00  0.00           H  
HETATM   86  H54 UNL     1       6.878   1.666  -0.649  1.00  0.00           H  
HETATM   87  H55 UNL     1       8.295   2.655  -1.024  1.00  0.00           H  
HETATM   88  H56 UNL     1       7.189   2.223   1.836  1.00  0.00           H  
HETATM   89  H57 UNL     1       8.613   3.189   1.426  1.00  0.00           H  
HETATM   90  H58 UNL     1       6.425   4.543   1.517  1.00  0.00           H  
HETATM   91  H59 UNL     1       5.848   3.518   0.183  1.00  0.00           H  
HETATM   92  H60 UNL     1       7.220   5.852  -0.341  1.00  0.00           H  
HETATM   93  H61 UNL     1       8.591   4.633  -0.221  1.00  0.00           H  
HETATM   94  H62 UNL     1       7.276   4.357  -1.382  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6   42   43
CONECT    6    7   44   45
CONECT    7    8   46   47
CONECT    8    9   48   49
CONECT    9   10   50   51
CONECT   10   11   52   53
CONECT   11   12   54   55
CONECT   12   13   56   57
CONECT   13   14   58   59
CONECT   14   15   60   61
CONECT   15   16   62   63
CONECT   16   17   64   65
CONECT   17   18   66   67
CONECT   18   19   68   69
CONECT   19   20   70   71
CONECT   20   21   72   73
CONECT   21   22   74   75
CONECT   22   23   76   77
CONECT   23   24   24   25
CONECT   25   26   78   79
CONECT   26   27   80   81
CONECT   27   28   82   83
CONECT   28   29   84   85
CONECT   29   30   86   87
CONECT   30   31   88   89
CONECT   31   32   90   91
CONECT   32   92   93   94
END

HMDB0029996
     RDKit          3D
9-Hentriacontanone
 94 93  0  0  0  0  0  0  0  0999 V2000
  -13.6659    1.9905    1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6178    2.8713    1.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2315    2.3073    1.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7359    2.0663    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3291    1.4939    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7149    1.2174   -1.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3414    0.6462   -0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5815    0.3340   -2.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2406   -0.2703   -1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3571    0.6240   -0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0523   -0.1689   -0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471    0.6830    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160    0.1803    0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830   -0.4628   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092   -1.7392   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362   -2.5140   -1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194   -2.9808   -0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -2.0070   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875   -2.6611    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9527   -3.6758   -0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759   -4.4595   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3260   -3.8797    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3598   -3.0325    1.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4365   -2.7253    2.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7153   -2.4900    1.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0731   -1.3764    0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1353   -0.2133    0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7174    0.7884   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660    2.0064   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6592    2.7852    1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7668    3.9751    0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5138    4.7795   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1621    1.4118    1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4614    2.6768    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2798    1.3666    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8638    3.0285    2.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5978    3.8867    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5425    3.0280    2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1365    1.3440    2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6872    2.9958   -0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3560    1.3540   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7163    2.2661    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4048    0.5498    0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6067    2.1197   -1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3147    0.4042   -1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3983   -0.2355   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7060    1.4086   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4265    1.3548   -2.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1474   -0.3346   -2.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7533   -0.5036   -2.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4075   -1.2580   -1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7793    0.9100    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0521    1.5193   -1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6564   -0.2771   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3146   -1.1209   -0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7853    1.1390    0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8889    1.6403   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675   -0.5814    1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005    1.0398    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9877   -0.6252    0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    0.2390   -0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222   -2.4165    0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1553   -1.6081   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609   -3.3990   -1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633   -1.8636   -2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028   -3.8440   -1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703   -3.5238    0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974   -1.6662   -1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -1.0961   -0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9568   -3.0575    1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9264   -1.7625    0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485   -4.4374   -1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2233   -3.2072   -1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3735   -5.2009   -1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201   -5.2039    0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9383   -3.3960   -0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0090   -4.7700    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4265   -3.3465    1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6437   -2.1657    2.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0851   -1.0082    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1773   -1.7167   -0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9523    0.2483    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1283   -0.4866    0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7379    1.1133    0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8557    0.3399   -1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8784    1.6664   -0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2951    2.6553   -1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1887    2.2226    1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6129    3.1887    1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4252    4.5431    1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8476    3.5182    0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2204    5.8522   -0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5908    4.6328   -0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    4.3569   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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 32 94  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₆₂O

Average Molecular Weight

450.8234

Monoisotopic Molecular Weight

450.480066606

IUPAC Name

hentriacontan-9-one

Traditional Name

hentriacontan-9-one

CAS Registry Number

34136-52-2

SMILES

CCCCCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCC

InChI Identifier

InChI=1S/C31H62O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-31(32)29-27-25-10-8-6-4-2/h3-30H2,1-2H3

InChI Key

FDAMWNSHPQTDNC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ketones

Alternative Parents

Substituents

Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0029996)

Cellular substructure

Membrane (HMDB: HMDB0029996)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029996)

Source

Endogenous

Endogenous (HMDB: HMDB0029996)

Plant

Coffea (HMDB: HMDB0029996)

Exogenous

Food

Food (HMDB: HMDB0029996)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Process

Not Available

Role

Not Available

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	4.2e-09 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.1e-05 g/L	ALOGPS
logP	10.69	ALOGPS
logP	13.07	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	145.07 m³·mol⁻¹	ChemAxon
Polarizability	65.22 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	222.901	31661259
DarkChem	[M-H]-	223.571	31661259
DeepCCS	[M+H]+	219.872	30932474
DeepCCS	[M-H]-	217.322	30932474
DeepCCS	[M-2H]-	250.524	30932474
DeepCCS	[M+Na]+	226.215	30932474
AllCCS	[M+H]+	239.5	32859911
AllCCS	[M+H-H2O]+	237.8	32859911
AllCCS	[M+NH4]+	241.0	32859911
AllCCS	[M+Na]+	241.5	32859911
AllCCS	[M-H]-	217.8	32859911
AllCCS	[M+Na-2H]-	221.4	32859911
AllCCS	[M+HCOO]-	225.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
9-Hentriacontanone	CCCCCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCC	3631.6	Standard polar	33892256
9-Hentriacontanone	CCCCCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCC	3278.1	Standard non polar	33892256
9-Hentriacontanone	CCCCCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCC	3301.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
9-Hentriacontanone,1TMS,isomer #1	CCCCCCCC=C(CCCCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C	3397.2	Semi standard non polar	33892256
9-Hentriacontanone,1TMS,isomer #1	CCCCCCCC=C(CCCCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C	3353.0	Standard non polar	33892256
9-Hentriacontanone,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCC=C(CCCCCCCC)O[Si](C)(C)C	3401.3	Semi standard non polar	33892256
9-Hentriacontanone,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCC=C(CCCCCCCC)O[Si](C)(C)C	3353.7	Standard non polar	33892256
9-Hentriacontanone,1TBDMS,isomer #1	CCCCCCCC=C(CCCCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3689.3	Semi standard non polar	33892256
9-Hentriacontanone,1TBDMS,isomer #1	CCCCCCCC=C(CCCCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3441.5	Standard non polar	33892256
9-Hentriacontanone,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCC=C(CCCCCCCC)O[Si](C)(C)C(C)(C)C	3689.1	Semi standard non polar	33892256
9-Hentriacontanone,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCC=C(CCCCCCCC)O[Si](C)(C)C(C)(C)C	3440.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Hentriacontanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-2539100000-f830428a74ef04958469	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Hentriacontanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Hentriacontanone 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 - 9-Hentriacontanone 10V, Positive-QTOF	splash10-0udi-0010900000-3398c2ebd7ad535b060f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hentriacontanone 20V, Positive-QTOF	splash10-0k9g-3596400000-4a9b9898d0c5c2f52180	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hentriacontanone 40V, Positive-QTOF	splash10-0a4l-5498100000-67f8fba91ab7e2f1ae63	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hentriacontanone 10V, Negative-QTOF	splash10-0002-0000900000-786b93533ab82cb855de	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hentriacontanone 20V, Negative-QTOF	splash10-0002-0305900000-9f6f162dcfb70b8c68a1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hentriacontanone 40V, Negative-QTOF	splash10-0a4i-8519300000-f187e62964f4af3549ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hentriacontanone 10V, Positive-QTOF	splash10-0f89-2000900000-2e31b831b5000898e767	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hentriacontanone 20V, Positive-QTOF	splash10-053r-9103700000-1a68f6a06c03585dc98d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hentriacontanone 40V, Positive-QTOF	splash10-0a4l-9000000000-85c55723729564dcaccc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hentriacontanone 10V, Negative-QTOF	splash10-0002-0000900000-6424f2dca2c5a93457b9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hentriacontanone 20V, Negative-QTOF	splash10-0002-0100900000-8bce0b73c0ce8978662f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hentriacontanone 40V, Negative-QTOF	splash10-05oy-2219700000-46bccc285f71b407df21	2021-09-25	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

FDB001284

KNApSAcK ID

Not Available

Chemspider ID

30776803

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129820665

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1812881

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 9-Hentriacontanone (HMDB0029996)

MOL for HMDB0029996 (9-Hentriacontanone)

3D MOL for HMDB0029996 (9-Hentriacontanone)

3D SDF for HMDB0029996 (9-Hentriacontanone)

3D-SDF for HMDB0029996 (9-Hentriacontanone)

PDB for HMDB0029996 (9-Hentriacontanone)

3D PDB for HMDB0029996 (9-Hentriacontanone)

SMILES for HMDB0029996 (9-Hentriacontanone)

INCHI for HMDB0029996 (9-Hentriacontanone)

Structure for HMDB0029996 (9-Hentriacontanone)

3D Structure for HMDB0029996 (9-Hentriacontanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra