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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:34 UTC

Update Date

2022-03-07 02:52:48 UTC

HMDB ID

HMDB0031036

Secondary Accession Numbers

HMDB31036

Metabolite Identification

Common Name

Palmitone

Description

Palmitone, also known as 16-hentriacontane, 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. Thus, palmitone is considered to be an oxygenated hydrocarbon. Palmitone has been detected, but not quantified in, a few different foods, such as herbs and spices, pepper (spice), and potatos (Solanum tuberosum). This could make palmitone a potential biomarker for the consumption of these foods. Palmitone is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Palmitone.

Structure

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


  Mrv0541 05061305412D          

 32 31  0  0  0  0            999 V2000
   -9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0572    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3427    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6282    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9137    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4848    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3401    4.1763    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
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 31 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
M  END

HMDB0031036
     RDKit          3D
Palmitone
 94 93  0  0  0  0  0  0  0  0999 V2000
  -10.6146   -0.8061   -3.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6532   -0.2954   -2.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 94  1  0
M  END


  Mrv0541 05061305412D          

 32 31  0  0  0  0            999 V2000
   -9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0572    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0888    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401    4.1763    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 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  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>
HMDB0031036

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC

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

> <INCHI_KEY>
UNRFDARCMOHDBJ-UHFFFAOYSA-N

> <FORMULA>
C31H62O

> <MOLECULAR_WEIGHT>
450.8234

> <EXACT_MASS>
450.480066606

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
65.06365634463029

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hentriacontan-16-one

> <ALOGPS_LOGP>
10.68

> <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>
palmitone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031036
     RDKit          3D
Palmitone
 94 93  0  0  0  0  0  0  0  0999 V2000
  -10.6146   -0.8061   -3.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6532   -0.2954   -2.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0504    0.5728   -1.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0238   -0.1991   -0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5767    0.7339    1.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231    1.1763    0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8992    1.7876    1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9031   -1.4688    0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403   -2.6236    1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984   -1.0888    2.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323   -1.8185   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357   -0.1874   -0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780   -2.9459    2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803   -1.2636    2.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659   -2.9197    2.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731   -3.5064    1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245   -1.2003    0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8086   -1.8959    1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7348   -0.5333    3.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5569    0.1168    2.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640    1.5779    2.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5784    0.2217    2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5366    0.4049   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4246    1.6466    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2848    2.6348   -0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2052    3.0632    1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5209    2.6746    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0564    1.5097    1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1713    0.1896   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4389   -0.2121   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    1.9026   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304    1.3262   -2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9358    0.1976   -3.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2871    0.3166   -3.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8146   -1.3684   -3.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9335    1.1774   -0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2161    1.1141   -2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1158   -0.8418    0.1007 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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  1 33  1  0
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 31 90  1  0
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 32 92  1  0
 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     -17.504  10.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.507  10.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.170   9.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.173   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.836  10.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.839  10.106   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.503   9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.506   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.169  10.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.172  10.106   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.835   9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.838   9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.502  10.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.505  10.106   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.168   9.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.171   9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.834  10.106   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.837  10.106   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.501   9.336   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.504   9.336   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.167  10.106   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.170  10.106   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.833   9.336   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.836   9.336   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.499  10.106   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.503  10.106   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.166   9.336   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.169   9.336   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.168  10.106   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.835  10.106   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.502   9.336   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.502   7.796   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   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   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    HMDB0031036
HETATM    1  C1  UNL     1     -10.615  -0.806  -3.610  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.653  -0.295  -2.651  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.050   0.573  -1.572  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.024  -0.199  -0.755  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.501   0.765   0.277  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.476   0.127   1.174  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.310  -0.357   0.401  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.232  -0.991   1.243  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.651  -0.074   2.261  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.024   1.144   1.712  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.962   1.110   0.722  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.658   0.466   0.975  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.634  -0.988   1.190  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.207  -1.513   1.426  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.394  -1.230   0.204  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.003  -1.779   0.437  1.00  0.00           C  
HETATM   17  O1  UNL     1       1.696  -1.872  -0.551  1.00  0.00           O  
HETATM   18  C17 UNL     1       1.373  -2.135   1.815  1.00  0.00           C  
HETATM   19  C18 UNL     1       2.789  -2.603   1.894  1.00  0.00           C  
HETATM   20  C19 UNL     1       3.746  -1.529   1.476  1.00  0.00           C  
HETATM   21  C20 UNL     1       3.574  -0.330   2.367  1.00  0.00           C  
HETATM   22  C21 UNL     1       4.577   0.734   1.955  1.00  0.00           C  
HETATM   23  C22 UNL     1       4.423   1.176   0.538  1.00  0.00           C  
HETATM   24  C23 UNL     1       5.460   2.249   0.255  1.00  0.00           C  
HETATM   25  C24 UNL     1       6.855   1.798   0.465  1.00  0.00           C  
HETATM   26  C25 UNL     1       7.215   0.629  -0.388  1.00  0.00           C  
HETATM   27  C26 UNL     1       7.079   0.965  -1.843  1.00  0.00           C  
HETATM   28  C27 UNL     1       7.501  -0.067  -2.797  1.00  0.00           C  
HETATM   29  C28 UNL     1       8.877  -0.398  -3.127  1.00  0.00           C  
HETATM   30  C29 UNL     1       9.960  -0.651  -2.185  1.00  0.00           C  
HETATM   31  C30 UNL     1      10.566   0.496  -1.454  1.00  0.00           C  
HETATM   32  C31 UNL     1      11.631  -0.076  -0.504  1.00  0.00           C  
HETATM   33  H1  UNL     1      -9.656  -0.245  -3.566  1.00  0.00           H  
HETATM   34  H2  UNL     1     -11.071  -0.726  -4.639  1.00  0.00           H  
HETATM   35  H3  UNL     1     -10.405  -1.884  -3.433  1.00  0.00           H  
HETATM   36  H4  UNL     1     -12.132  -1.162  -2.154  1.00  0.00           H  
HETATM   37  H5  UNL     1     -12.410   0.342  -3.177  1.00  0.00           H  
HETATM   38  H6  UNL     1     -11.847   0.918  -0.891  1.00  0.00           H  
HETATM   39  H7  UNL     1     -10.579   1.432  -2.084  1.00  0.00           H  
HETATM   40  H8  UNL     1     -10.488  -1.055  -0.232  1.00  0.00           H  
HETATM   41  H9  UNL     1      -9.249  -0.606  -1.431  1.00  0.00           H  
HETATM   42  H10 UNL     1      -8.955   1.603  -0.252  1.00  0.00           H  
HETATM   43  H11 UNL     1     -10.358   1.184   0.840  1.00  0.00           H  
HETATM   44  H12 UNL     1      -8.231   0.869   1.959  1.00  0.00           H  
HETATM   45  H13 UNL     1      -9.009  -0.719   1.700  1.00  0.00           H  
HETATM   46  H14 UNL     1      -6.839   0.455  -0.189  1.00  0.00           H  
HETATM   47  H15 UNL     1      -7.669  -1.116  -0.345  1.00  0.00           H  
HETATM   48  H16 UNL     1      -5.430  -1.399   0.602  1.00  0.00           H  
HETATM   49  H17 UNL     1      -6.691  -1.878   1.749  1.00  0.00           H  
HETATM   50  H18 UNL     1      -6.521   0.267   2.977  1.00  0.00           H  
HETATM   51  H19 UNL     1      -5.011  -0.598   2.959  1.00  0.00           H  
HETATM   52  H20 UNL     1      -5.899   1.788   1.321  1.00  0.00           H  
HETATM   53  H21 UNL     1      -4.637   1.813   2.574  1.00  0.00           H  
HETATM   54  H22 UNL     1      -3.698   2.219   0.505  1.00  0.00           H  
HETATM   55  H23 UNL     1      -4.339   0.779  -0.310  1.00  0.00           H  
HETATM   56  H24 UNL     1      -1.986   0.784   0.123  1.00  0.00           H  
HETATM   57  H25 UNL     1      -2.153   0.991   1.858  1.00  0.00           H  
HETATM   58  H26 UNL     1      -3.291  -1.329   1.974  1.00  0.00           H  
HETATM   59  H27 UNL     1      -2.903  -1.469   0.189  1.00  0.00           H  
HETATM   60  H28 UNL     1      -1.340  -2.624   1.560  1.00  0.00           H  
HETATM   61  H29 UNL     1      -0.798  -1.089   2.363  1.00  0.00           H  
HETATM   62  H30 UNL     1      -0.832  -1.818  -0.645  1.00  0.00           H  
HETATM   63  H31 UNL     1      -0.336  -0.187  -0.109  1.00  0.00           H  
HETATM   64  H32 UNL     1       0.678  -2.946   2.179  1.00  0.00           H  
HETATM   65  H33 UNL     1       1.180  -1.264   2.486  1.00  0.00           H  
HETATM   66  H34 UNL     1       2.966  -2.920   2.960  1.00  0.00           H  
HETATM   67  H35 UNL     1       2.873  -3.506   1.240  1.00  0.00           H  
HETATM   68  H36 UNL     1       3.524  -1.200   0.449  1.00  0.00           H  
HETATM   69  H37 UNL     1       4.809  -1.896   1.494  1.00  0.00           H  
HETATM   70  H38 UNL     1       3.735  -0.533   3.441  1.00  0.00           H  
HETATM   71  H39 UNL     1       2.557   0.117   2.260  1.00  0.00           H  
HETATM   72  H40 UNL     1       4.464   1.578   2.644  1.00  0.00           H  
HETATM   73  H41 UNL     1       5.578   0.222   2.041  1.00  0.00           H  
HETATM   74  H42 UNL     1       4.537   0.405  -0.221  1.00  0.00           H  
HETATM   75  H43 UNL     1       3.425   1.647   0.348  1.00  0.00           H  
HETATM   76  H44 UNL     1       5.285   2.635  -0.760  1.00  0.00           H  
HETATM   77  H45 UNL     1       5.205   3.063   1.019  1.00  0.00           H  
HETATM   78  H46 UNL     1       7.521   2.675   0.283  1.00  0.00           H  
HETATM   79  H47 UNL     1       7.056   1.510   1.523  1.00  0.00           H  
HETATM   80  H48 UNL     1       8.171   0.190  -0.141  1.00  0.00           H  
HETATM   81  H49 UNL     1       6.439  -0.212  -0.155  1.00  0.00           H  
HETATM   82  H50 UNL     1       7.696   1.903  -2.010  1.00  0.00           H  
HETATM   83  H51 UNL     1       6.030   1.326  -2.029  1.00  0.00           H  
HETATM   84  H52 UNL     1       6.970  -1.062  -2.561  1.00  0.00           H  
HETATM   85  H53 UNL     1       6.936   0.198  -3.782  1.00  0.00           H  
HETATM   86  H54 UNL     1       9.287   0.317  -3.945  1.00  0.00           H  
HETATM   87  H55 UNL     1       8.815  -1.368  -3.777  1.00  0.00           H  
HETATM   88  H56 UNL     1      10.776  -1.248  -2.689  1.00  0.00           H  
HETATM   89  H57 UNL     1       9.606  -1.377  -1.383  1.00  0.00           H  
HETATM   90  H58 UNL     1       9.934   1.177  -0.921  1.00  0.00           H  
HETATM   91  H59 UNL     1      11.216   1.114  -2.178  1.00  0.00           H  
HETATM   92  H60 UNL     1      12.058   0.739   0.090  1.00  0.00           H  
HETATM   93  H61 UNL     1      12.387  -0.594  -1.148  1.00  0.00           H  
HETATM   94  H62 UNL     1      11.116  -0.842   0.101  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   17   18
CONECT   18   19   64   65
CONECT   19   20   66   67
CONECT   20   21   68   69
CONECT   21   22   70   71
CONECT   22   23   72   73
CONECT   23   24   74   75
CONECT   24   25   76   77
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

HMDB0031036
     RDKit          3D
Palmitone
 94 93  0  0  0  0  0  0  0  0999 V2000
  -10.6146   -0.8061   -3.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6532   -0.2954   -2.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0504    0.5728   -1.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0238   -0.1991   -0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5005    0.7647    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4756    0.1270    1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3102   -0.3568    0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2322   -0.9913    1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6511   -0.0740    2.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0239    1.1444    1.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9618    1.1102    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580    0.4665    0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6335   -0.9884    1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070   -1.5135    1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3935   -1.2298    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034   -1.7787    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6958   -1.8719   -0.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728   -2.1354    1.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891   -2.6029    1.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7460   -1.5288    1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744   -0.3298    2.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5767    0.7339    1.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231    1.1763    0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4597    2.2486    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8545    1.7976    0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2147    0.6293   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787    0.9648   -1.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5014   -0.0666   -2.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8770   -0.3980   -3.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9597   -0.6513   -2.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5656    0.4957   -1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6314   -0.0763   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6558   -0.2451   -3.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0713   -0.7260   -4.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4053   -1.8841   -3.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1322   -1.1625   -2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4101    0.3422   -3.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8474    0.9179   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5795    1.4323   -2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4880   -1.0552   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2487   -0.6058   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9548    1.6028   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3584    1.1842    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2308    0.8687    1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0094   -0.7187    1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8388    0.4548   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6686   -1.1164   -0.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4298   -1.3993    0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6910   -1.8783    1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5205    0.2669    2.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0108   -0.5984    2.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8992    1.7876    1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6372    1.8126    2.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6979    2.2188    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3388    0.7794   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9858    0.7839    0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526    0.9907    1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912   -1.3286    1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9031   -1.4688    0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403   -2.6236    1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984   -1.0888    2.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323   -1.8185   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357   -0.1874   -0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780   -2.9459    2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803   -1.2636    2.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659   -2.9197    2.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731   -3.5064    1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245   -1.2003    0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8086   -1.8959    1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7348   -0.5333    3.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5569    0.1168    2.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640    1.5779    2.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5784    0.2217    2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5366    0.4049   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4246    1.6466    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2848    2.6348   -0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2052    3.0632    1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5209    2.6746    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0564    1.5097    1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1713    0.1896   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4389   -0.2121   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    1.9026   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304    1.3262   -2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9704   -1.0622   -2.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9358    0.1976   -3.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2871    0.3166   -3.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8146   -1.3684   -3.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7755   -1.2484   -2.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6059   -1.3769   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9335    1.1774   -0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2161    1.1141   -2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0578    0.7388    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3872   -0.5940   -1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -0.8418    0.1007 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
  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  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  0
 25 79  1  0
 26 80  1  0
 26 81  1  0
 27 82  1  0
 27 83  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  0
 29 87  1  0
 30 88  1  0
 30 89  1  0
 31 90  1  0
 31 91  1  0
 32 92  1  0
 32 93  1  0
 32 94  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
16-Hentriacontanone	ChEBI
Dipentadecyl ketone	ChEBI
16-Hentriacontane	MeSH
Palmitone	ChEBI
16-HEBTRIACONTANONE	HMDB
Hebtriacontanone	HMDB
Hentricontan-16-one	HMDB
Pentadecyl ketone	HMDB

Chemical Formula

C₃₁H₆₂O

Average Molecular Weight

450.8234

Monoisotopic Molecular Weight

450.480066606

IUPAC Name

hentriacontan-16-one

Traditional Name

palmitone

CAS Registry Number

502-73-8

SMILES

CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC

InChI Identifier

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

InChI Key

UNRFDARCMOHDBJ-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

dialkyl ketone (CHEBI:5658 )
Oxygenated hydrocarbons (LMFA12000005 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0031036)
Cell membrane (HMDB: HMDB0031036)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031036)

Source

Endogenous

Endogenous (HMDB: HMDB0031036)

Plant

Plant (HMDB: HMDB0031036)

Exogenous

Food

Food (HMDB: HMDB0031036)

Herb and spice

Spice

Pepper (Spice) (FooDB: FOOD00139)

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Exogenous (HMDB: HMDB0031036)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

Anticonvulsant (HMDB: HMDB0031036)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	82 - 83 °C	Not Available
Boiling Point	499.46 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	4.2e-09 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	14.224 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.1e-05 g/L	ALOGPS
logP	10.68	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	65.06 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]+	222.032	31661259
DarkChem	[M-H]-	222.616	31661259
DeepCCS	[M+H]+	221.17	30932474
DeepCCS	[M-H]-	218.651	30932474
DeepCCS	[M-2H]-	251.822	30932474
DeepCCS	[M+Na]+	227.513	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 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.	10.44 minutes	32390414
Predicted by Siyang on May 30, 2022	42.4577 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.9 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4876.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1335.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	488.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	720.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	939.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1829.8 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	1717.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	121.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3974.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1042.1 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	3234.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1442.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	935.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1155.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1024.3 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	9.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Palmitone	CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC	3631.4	Standard polar	33892256
Palmitone	CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC	3276.0	Standard non polar	33892256
Palmitone	CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC	3301.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Palmitone,1TMS,isomer #1	CCCCCCCCCCCCCCC=C(CCCCCCCCCCCCCCC)O[Si](C)(C)C	3401.8	Semi standard non polar	33892256
Palmitone,1TMS,isomer #1	CCCCCCCCCCCCCCC=C(CCCCCCCCCCCCCCC)O[Si](C)(C)C	3354.8	Standard non polar	33892256
Palmitone,1TBDMS,isomer #1	CCCCCCCCCCCCCCC=C(CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3689.9	Semi standard non polar	33892256
Palmitone,1TBDMS,isomer #1	CCCCCCCCCCCCCCC=C(CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3442.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Palmitone GC-MS (Non-derivatized) - 70eV, Positive	splash10-03ds-9554000000-11ff8692d59f1674bcdb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palmitone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-052r-9240000000-721035e9568448ca266e	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitone 10V, Positive-QTOF	splash10-0udi-0000900000-e9951956523d50cf4e47	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitone 20V, Positive-QTOF	splash10-0w2j-3985600000-c8da9a620ea0130c93a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitone 40V, Positive-QTOF	splash10-01ox-6986100000-a71ccaba205656bd260c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitone 10V, Negative-QTOF	splash10-0002-0000900000-698acfbde2bf92f655ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitone 20V, Negative-QTOF	splash10-0002-0040900000-1f7dfb57547056f0bd2d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitone 40V, Negative-QTOF	splash10-0zfu-5391200000-9a6eb8bc11f493b1c112	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitone 10V, Positive-QTOF	splash10-0f89-3000900000-8ba1589cbd0f60f9bbaf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitone 20V, Positive-QTOF	splash10-053r-9220500000-3f4843ed362ec266e7a2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitone 40V, Positive-QTOF	splash10-0a4l-9000000000-f85400a71e0261d62ff9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitone 10V, Negative-QTOF	splash10-0002-0000900000-6424f2dca2c5a93457b9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitone 20V, Negative-QTOF	splash10-0002-0010900000-e357d2fb362d47109ce0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitone 40V, Negative-QTOF	splash10-000j-0149300000-611300a598e811c23691	2021-09-24	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

94741

PDB ID

Not Available

ChEBI ID

5658

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1456561

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Shanker KS, Kanjilal S, Rao BV, Kishore KH, Misra S, Prasad RB: Isolation and antimicrobial evaluation of isomeric hydroxy ketones in leaf cuticular waxes of Annona squamosa. Phytochem Anal. 2007 Jan-Feb;18(1):7-12. [PubMed:17260693 ]
Gonzalez-Trujano ME, Lopez-Meraz L, Reyes-Ramirez A, Aguillon M, Martinez A: Effect of repeated administration of Annona diversifolia Saff. (ilama) extracts and palmitone on rat amygdala kindling. Epilepsy Behav. 2009 Dec;16(4):590-5. doi: 10.1016/j.yebeh.2009.09.018. [PubMed:19836312 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Palmitone (HMDB0031036)

MOL for HMDB0031036 (Palmitone)

3D MOL for HMDB0031036 (Palmitone)

3D SDF for HMDB0031036 (Palmitone)

3D-SDF for HMDB0031036 (Palmitone)

PDB for HMDB0031036 (Palmitone)

3D PDB for HMDB0031036 (Palmitone)

SMILES for HMDB0031036 (Palmitone)

INCHI for HMDB0031036 (Palmitone)

Structure for HMDB0031036 (Palmitone)

3D Structure for HMDB0031036 (Palmitone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra