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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:14:03 UTC

Update Date

2022-03-07 02:54:26 UTC

HMDB ID

HMDB0035278

Secondary Accession Numbers

HMDB35278

Metabolite Identification

Common Name

28-Hydroxy-6-methyl-5-tritriacontanone

Description

28-Hydroxy-6-methyl-5-tritriacontanone belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review a small amount of articles have been published on 28-Hydroxy-6-methyl-5-tritriacontanone.

Structure

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


  Mrv0541 05061308212D          

 36 35  0  0  0  0            999 V2000
   16.1980   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0611   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4887  -10.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3466   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6270   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6322   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6296   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3440   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9151   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0585   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2006   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7730   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4862   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4874   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7717   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2019   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0572   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9164   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3427   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6309   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6283   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3453   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9138   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3414   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0598   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1993   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7743   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0559   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4849   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9177   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4887   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7704   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2032   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7704  -10.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.2032   -8.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  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  6  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 26  1  0  0  0  0
 29 25  1  0  0  0  0
 30 27  1  0  0  0  0
 31  7  1  0  0  0  0
 32  3  1  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  2  0  0  0  0
M  END

HMDB0035278
     RDKit          3D
28-Hydroxy-6-methyl-5-tritriacontanone
104103  0  0  0  0  0  0  0  0999 V2000
   14.0897   -2.1288   -2.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7988   -1.3377   -1.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7058   -2.2866   -1.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3751   -1.5295   -1.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5027   -0.5939   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4446    0.3151    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3468   -0.6239   -0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0166   -1.2057   -0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9258   -0.4218   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736   -0.0489    1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8317    0.7919    1.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532    0.3447    1.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6679   -0.0866    0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065    0.7850   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9937    2.1371   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.4928    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412    2.2733    1.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482    2.7667    1.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1965    2.1094    0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3047    0.6211    1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5987    0.0909    2.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3015    1.2820   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7465    0.9590   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1495    1.6723   -1.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9754   -0.5143   -0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7881   -0.9853    0.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2838   -2.4189   -3.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9271   -1.4375   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1322   -2.5146   -3.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8676   -2.8275   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
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 36104  1  0
M  END


  Mrv0541 05061308212D          

 36 35  0  0  0  0            999 V2000
   16.1980   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0611   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4887  -10.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3466   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6270   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6322   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6296   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3440   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.0585   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.7717   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2019   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0572   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.2032   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7704  -10.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.2032   -8.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
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 25  6  1  0  0  0  0
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 31  7  1  0  0  0  0
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 34 31  1  0  0  0  0
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 35 33  1  0  0  0  0
 36 34  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035278

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(O)CCCCCCCCCCCCCCCCCCCCCC(C)C(=O)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C34H68O2/c1-4-6-25-29-33(35)30-27-24-22-20-18-16-14-12-10-8-9-11-13-15-17-19-21-23-26-28-32(3)34(36)31-7-5-2/h32-33,35H,4-31H2,1-3H3

> <INCHI_KEY>
CWAFOZKQAVUFRD-UHFFFAOYSA-N

> <FORMULA>
C34H68O2

> <MOLECULAR_WEIGHT>
508.9025

> <EXACT_MASS>
508.52193142

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
71.72969554041454

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
28-hydroxy-6-methyltritriacontan-5-one

> <ALOGPS_LOGP>
10.47

> <JCHEM_LOGP>
13.111541873666665

> <ALOGPS_LOGS>
-7.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.48417303718234

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748223924776032

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
160.5206

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
28-hydroxy-6-methyltritriacontan-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035278
     RDKit          3D
28-Hydroxy-6-methyl-5-tritriacontanone
104103  0  0  0  0  0  0  0  0999 V2000
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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      30.236 -16.568   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      72.914 -16.568   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      66.246 -18.878   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.570 -17.338   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      71.580 -17.338   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      32.904 -16.568   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      70.247 -16.568   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      51.575 -16.568   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      52.909 -17.338   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      50.242 -17.338   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      54.243 -16.568   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      48.908 -16.568   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      55.576 -17.338   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      47.574 -17.338   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      56.910 -16.568   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      46.241 -16.568   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      58.244 -17.338   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      44.907 -17.338   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      59.577 -16.568   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      43.573 -16.568   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      60.911 -17.338   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      42.239 -17.338   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      62.245 -16.568   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      40.906 -16.568   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.237 -17.338   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      63.578 -17.338   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      39.572 -17.338   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      64.912 -16.568   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      35.571 -16.568   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      38.238 -16.568   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      68.913 -17.338   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      66.246 -17.338   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      36.905 -17.338   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      67.579 -16.568   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      36.905 -18.878   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      67.579 -15.028   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   32                                                            
CONECT    4    1    6                                                       
CONECT    5    2    7                                                       
CONECT    6    4   25                                                       
CONECT    7    5   31                                                       
CONECT    8    9   10                                                       
CONECT    9    8   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   26                                                       
CONECT   24   22   27                                                       
CONECT   25    6   29                                                       
CONECT   26   23   28                                                       
CONECT   27   24   30                                                       
CONECT   28   26   32                                                       
CONECT   29   25   33                                                       
CONECT   30   27   33                                                       
CONECT   31    7   34                                                       
CONECT   32    3   28   34                                                  
CONECT   33   29   30   35                                                  
CONECT   34   31   32   36                                                  
CONECT   35   33                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   70    0
END

COMPND    HMDB0035278
HETATM    1  C1  UNL     1      14.090  -2.129  -2.174  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.799  -1.338  -1.944  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.706  -2.287  -1.643  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.375  -1.530  -1.458  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.503  -0.594  -0.338  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.445   0.315   0.078  1.00  0.00           C  
HETATM    7  O1  UNL     1       9.902   1.052   1.207  1.00  0.00           O  
HETATM    8  C7  UNL     1       8.052  -0.111   0.340  1.00  0.00           C  
HETATM    9  C8  UNL     1       7.347  -0.624  -0.828  1.00  0.00           C  
HETATM   10  C9  UNL     1       6.017  -1.206  -0.627  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.926  -0.422  -0.028  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.974  -0.049   1.389  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.832   0.792   1.850  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.453   0.345   1.884  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.668  -0.087   0.739  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.506   0.785  -0.410  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.994   2.137  -0.387  1.00  0.00           C  
HETATM   18  C17 UNL     1      -0.357   2.493   0.082  1.00  0.00           C  
HETATM   19  C18 UNL     1      -0.741   2.273   1.491  1.00  0.00           C  
HETATM   20  C19 UNL     1      -2.148   2.767   1.792  1.00  0.00           C  
HETATM   21  C20 UNL     1      -3.197   2.109   0.979  1.00  0.00           C  
HETATM   22  C21 UNL     1      -3.305   0.621   1.115  1.00  0.00           C  
HETATM   23  C22 UNL     1      -3.599   0.091   2.450  1.00  0.00           C  
HETATM   24  C23 UNL     1      -4.773   0.478   3.218  1.00  0.00           C  
HETATM   25  C24 UNL     1      -6.131   0.214   2.693  1.00  0.00           C  
HETATM   26  C25 UNL     1      -6.478   0.913   1.433  1.00  0.00           C  
HETATM   27  C26 UNL     1      -7.957   0.554   1.105  1.00  0.00           C  
HETATM   28  C27 UNL     1      -8.302   1.282  -0.179  1.00  0.00           C  
HETATM   29  C28 UNL     1      -9.747   0.959  -0.509  1.00  0.00           C  
HETATM   30  C29 UNL     1     -10.150   1.672  -1.793  1.00  0.00           C  
HETATM   31  C30 UNL     1      -9.975  -0.514  -0.607  1.00  0.00           C  
HETATM   32  O2  UNL     1     -10.788  -0.985   0.169  1.00  0.00           O  
HETATM   33  C31 UNL     1      -9.254  -1.342  -1.590  1.00  0.00           C  
HETATM   34  C32 UNL     1      -9.629  -2.786  -1.613  1.00  0.00           C  
HETATM   35  C33 UNL     1     -11.068  -3.019  -1.965  1.00  0.00           C  
HETATM   36  C34 UNL     1     -11.284  -2.419  -3.355  1.00  0.00           C  
HETATM   37  H1  UNL     1      14.137  -2.905  -1.405  1.00  0.00           H  
HETATM   38  H2  UNL     1      14.927  -1.437  -2.046  1.00  0.00           H  
HETATM   39  H3  UNL     1      14.132  -2.515  -3.212  1.00  0.00           H  
HETATM   40  H4  UNL     1      12.541  -0.687  -2.778  1.00  0.00           H  
HETATM   41  H5  UNL     1      13.038  -0.698  -1.065  1.00  0.00           H  
HETATM   42  H6  UNL     1      11.568  -3.079  -2.407  1.00  0.00           H  
HETATM   43  H7  UNL     1      11.868  -2.828  -0.673  1.00  0.00           H  
HETATM   44  H8  UNL     1       9.674  -2.396  -1.234  1.00  0.00           H  
HETATM   45  H9  UNL     1      10.154  -1.116  -2.447  1.00  0.00           H  
HETATM   46  H10 UNL     1      10.803  -1.200   0.582  1.00  0.00           H  
HETATM   47  H11 UNL     1      11.397   0.086  -0.580  1.00  0.00           H  
HETATM   48  H12 UNL     1       9.358   1.175  -0.712  1.00  0.00           H  
HETATM   49  H13 UNL     1       9.169   1.674   1.447  1.00  0.00           H  
HETATM   50  H14 UNL     1       7.516   0.897   0.599  1.00  0.00           H  
HETATM   51  H15 UNL     1       7.927  -0.717   1.260  1.00  0.00           H  
HETATM   52  H16 UNL     1       7.951  -1.193  -1.585  1.00  0.00           H  
HETATM   53  H17 UNL     1       7.150   0.345  -1.485  1.00  0.00           H  
HETATM   54  H18 UNL     1       5.689  -1.639  -1.638  1.00  0.00           H  
HETATM   55  H19 UNL     1       6.081  -2.166  -0.014  1.00  0.00           H  
HETATM   56  H20 UNL     1       4.827   0.557  -0.608  1.00  0.00           H  
HETATM   57  H21 UNL     1       3.996  -1.025  -0.192  1.00  0.00           H  
HETATM   58  H22 UNL     1       5.888   0.475   1.716  1.00  0.00           H  
HETATM   59  H23 UNL     1       4.933  -1.008   2.052  1.00  0.00           H  
HETATM   60  H24 UNL     1       3.936   1.814   1.328  1.00  0.00           H  
HETATM   61  H25 UNL     1       4.126   1.053   2.941  1.00  0.00           H  
HETATM   62  H26 UNL     1       2.456  -0.575   2.601  1.00  0.00           H  
HETATM   63  H27 UNL     1       1.798   1.038   2.531  1.00  0.00           H  
HETATM   64  H28 UNL     1       0.626  -0.354   1.145  1.00  0.00           H  
HETATM   65  H29 UNL     1       1.958  -1.127   0.374  1.00  0.00           H  
HETATM   66  H30 UNL     1       2.500   0.824  -0.996  1.00  0.00           H  
HETATM   67  H31 UNL     1       0.875   0.222  -1.206  1.00  0.00           H  
HETATM   68  H32 UNL     1       1.048   2.594  -1.457  1.00  0.00           H  
HETATM   69  H33 UNL     1       1.695   2.872   0.140  1.00  0.00           H  
HETATM   70  H34 UNL     1      -0.519   3.579  -0.230  1.00  0.00           H  
HETATM   71  H35 UNL     1      -1.108   1.972  -0.622  1.00  0.00           H  
HETATM   72  H36 UNL     1      -0.083   2.906   2.164  1.00  0.00           H  
HETATM   73  H37 UNL     1      -0.593   1.259   1.817  1.00  0.00           H  
HETATM   74  H38 UNL     1      -2.288   2.743   2.867  1.00  0.00           H  
HETATM   75  H39 UNL     1      -2.143   3.852   1.495  1.00  0.00           H  
HETATM   76  H40 UNL     1      -4.173   2.623   1.160  1.00  0.00           H  
HETATM   77  H41 UNL     1      -2.999   2.324  -0.104  1.00  0.00           H  
HETATM   78  H42 UNL     1      -3.790   0.200   0.241  1.00  0.00           H  
HETATM   79  H43 UNL     1      -2.192   0.283   0.924  1.00  0.00           H  
HETATM   80  H44 UNL     1      -2.669   0.153   3.116  1.00  0.00           H  
HETATM   81  H45 UNL     1      -3.663  -1.050   2.318  1.00  0.00           H  
HETATM   82  H46 UNL     1      -4.701   1.533   3.642  1.00  0.00           H  
HETATM   83  H47 UNL     1      -4.721  -0.126   4.203  1.00  0.00           H  
HETATM   84  H48 UNL     1      -6.187  -0.916   2.538  1.00  0.00           H  
HETATM   85  H49 UNL     1      -6.908   0.368   3.495  1.00  0.00           H  
HETATM   86  H50 UNL     1      -5.918   0.494   0.589  1.00  0.00           H  
HETATM   87  H51 UNL     1      -6.468   2.000   1.495  1.00  0.00           H  
HETATM   88  H52 UNL     1      -7.959  -0.518   0.917  1.00  0.00           H  
HETATM   89  H53 UNL     1      -8.605   0.846   1.937  1.00  0.00           H  
HETATM   90  H54 UNL     1      -7.610   0.918  -0.974  1.00  0.00           H  
HETATM   91  H55 UNL     1      -8.161   2.350   0.006  1.00  0.00           H  
HETATM   92  H56 UNL     1     -10.352   1.402   0.305  1.00  0.00           H  
HETATM   93  H57 UNL     1     -11.099   2.250  -1.639  1.00  0.00           H  
HETATM   94  H58 UNL     1     -10.334   0.959  -2.610  1.00  0.00           H  
HETATM   95  H59 UNL     1      -9.383   2.401  -2.125  1.00  0.00           H  
HETATM   96  H60 UNL     1      -9.454  -0.879  -2.598  1.00  0.00           H  
HETATM   97  H61 UNL     1      -8.160  -1.265  -1.348  1.00  0.00           H  
HETATM   98  H62 UNL     1      -9.386  -3.285  -0.632  1.00  0.00           H  
HETATM   99  H63 UNL     1      -8.955  -3.325  -2.341  1.00  0.00           H  
HETATM  100  H64 UNL     1     -11.257  -4.117  -2.006  1.00  0.00           H  
HETATM  101  H65 UNL     1     -11.709  -2.545  -1.209  1.00  0.00           H  
HETATM  102  H66 UNL     1     -10.343  -2.578  -3.914  1.00  0.00           H  
HETATM  103  H67 UNL     1     -12.154  -2.865  -3.842  1.00  0.00           H  
HETATM  104  H68 UNL     1     -11.402  -1.321  -3.209  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   40   41
CONECT    3    4   42   43
CONECT    4    5   44   45
CONECT    5    6   46   47
CONECT    6    7    8   48
CONECT    7   49
CONECT    8    9   50   51
CONECT    9   10   52   53
CONECT   10   11   54   55
CONECT   11   12   56   57
CONECT   12   13   58   59
CONECT   13   14   60   61
CONECT   14   15   62   63
CONECT   15   16   64   65
CONECT   16   17   66   67
CONECT   17   18   68   69
CONECT   18   19   70   71
CONECT   19   20   72   73
CONECT   20   21   74   75
CONECT   21   22   76   77
CONECT   22   23   78   79
CONECT   23   24   80   81
CONECT   24   25   82   83
CONECT   25   26   84   85
CONECT   26   27   86   87
CONECT   27   28   88   89
CONECT   28   29   90   91
CONECT   29   30   31   92
CONECT   30   93   94   95
CONECT   31   32   32   33
CONECT   33   34   96   97
CONECT   34   35   98   99
CONECT   35   36  100  101
CONECT   36  102  103  104
END

HMDB0035278
     RDKit          3D
28-Hydroxy-6-methyl-5-tritriacontanone
104103  0  0  0  0  0  0  0  0999 V2000
   14.0897   -2.1288   -2.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7988   -1.3377   -1.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7058   -2.2866   -1.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3751   -1.5295   -1.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5027   -0.5939   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4446    0.3151    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9015    1.0521    1.2067 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0522   -0.1108    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3468   -0.6239   -0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0166   -1.2057   -0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9258   -0.4218   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736   -0.0489    1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8317    0.7919    1.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532    0.3447    1.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6679   -0.0866    0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065    0.7850   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9937    2.1371   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.4928    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412    2.2733    1.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482    2.7667    1.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1965    2.1094    0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3047    0.6211    1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5987    0.0909    2.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7725    0.4780    3.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1311    0.2142    2.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4778    0.9133    1.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9566    0.5543    1.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3015    1.2820   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7465    0.9590   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1495    1.6723   -1.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9754   -0.5143   -0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7881   -0.9853    0.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2540   -1.3419   -1.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6290   -2.7860   -1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0678   -3.0189   -1.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2838   -2.4189   -3.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1365   -2.9047   -1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9271   -1.4375   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1322   -2.5146   -3.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5412   -0.6873   -2.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0381   -0.6979   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5676   -3.0789   -2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8676   -2.8275   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6744   -2.3959   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1539   -1.1157   -2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8029   -1.2004    0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3968    0.0863   -0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3579    1.1750   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1689    1.6741    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5159    0.8969    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9272   -0.7171    1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9511   -1.1925   -1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1504    0.3452   -1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6891   -1.6390   -1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0814   -2.1657   -0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8270    0.5570   -0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9962   -1.0249   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    0.4752    1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9329   -1.0084    2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    1.8139    1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1258    1.0534    2.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559   -0.5745    2.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7981    1.0376    2.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256   -0.3543    1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584   -1.1272    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    0.8245   -0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746    0.2220   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0477    2.5939   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951    2.8721    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5186    3.5785   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082    1.9723   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0834    2.9059    2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929    1.2586    1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2881    2.7431    2.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428    3.8524    1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1731    2.6230    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990    2.3240   -0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900    0.1999    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1920    0.2830    0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6686    0.1529    3.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6631   -1.0503    2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7009    1.5328    3.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7214   -0.1256    4.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1867   -0.9160    2.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9081    0.3676    3.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9184    0.4943    0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4684    2.0000    1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9593   -0.5179    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6053    0.8461    1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6097    0.9184   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1608    2.3503    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3519    1.4016    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0991    2.2497   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3342    0.9585   -2.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3828    2.4013   -2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4541   -0.8786   -2.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1597   -1.2648   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3860   -3.2851   -0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9548   -3.3254   -2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2573   -4.1174   -2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7093   -2.5453   -1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3427   -2.5784   -3.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1542   -2.8651   -3.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4021   -1.3211   -3.2092 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
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 36104  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₄H₆₈O₂

Average Molecular Weight

508.9025

Monoisotopic Molecular Weight

508.52193142

IUPAC Name

28-hydroxy-6-methyltritriacontan-5-one

Traditional Name

28-hydroxy-6-methyltritriacontan-5-one

CAS Registry Number

239091-54-4

SMILES

CCCCCC(O)CCCCCCCCCCCCCCCCCCCCCC(C)C(=O)CCCC

InChI Identifier

InChI=1S/C34H68O2/c1-4-6-25-29-33(35)30-27-24-22-20-18-16-14-12-10-8-9-11-13-15-17-19-21-23-26-28-32(3)34(36)31-7-5-2/h32-33,35H,4-31H2,1-3H3

InChI Key

CWAFOZKQAVUFRD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0035278)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035278)

Source

Endogenous

Endogenous (HMDB: HMDB0035278)

Animal

Animal (HMDB: HMDB0035278)

Exogenous

Food

Food (HMDB: HMDB0035278)

Exogenous (HMDB: HMDB0035278)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035278)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035278)

Lipid metabolism pathway (HMDB: HMDB0035278)

Biochemical process

Lipid transport (HMDB: HMDB0035278)

Role

Biological role

Energy source (HMDB: HMDB0035278)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035278)

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	7.6e-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	1.6e-05 g/L	ALOGPS
logP	10.47	ALOGPS
logP	13.11	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	18.48	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	160.52 m³·mol⁻¹	ChemAxon
Polarizability	71.73 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]+	237.13	31661259
DarkChem	[M-H]-	235.574	31661259
DeepCCS	[M+H]+	233.983	30932474
DeepCCS	[M-H]-	231.133	30932474
DeepCCS	[M-2H]-	266.32	30932474
DeepCCS	[M+Na]+	242.61	30932474
AllCCS	[M+H]+	249.2	32859911
AllCCS	[M+H-H2O]+	247.9	32859911
AllCCS	[M+NH4]+	250.5	32859911
AllCCS	[M+Na]+	250.9	32859911
AllCCS	[M-H]-	229.4	32859911
AllCCS	[M+Na-2H]-	233.9	32859911
AllCCS	[M+HCOO]-	239.0	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.	10.01 minutes	32390414
Predicted by Siyang on May 30, 2022	40.3316 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.03 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	61.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4997.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1147.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	441.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	531.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	921.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1821.0 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	1547.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	116.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3746.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1000.7 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	3260.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1298.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	806.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	822.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	855.0 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	9.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
28-Hydroxy-6-methyl-5-tritriacontanone	CCCCCC(O)CCCCCCCCCCCCCCCCCCCCCC(C)C(=O)CCCC	3579.7	Standard polar	33892256
28-Hydroxy-6-methyl-5-tritriacontanone	CCCCCC(O)CCCCCCCCCCCCCCCCCCCCCC(C)C(=O)CCCC	3768.6	Standard non polar	33892256
28-Hydroxy-6-methyl-5-tritriacontanone	CCCCCC(O)CCCCCCCCCCCCCCCCCCCCCC(C)C(=O)CCCC	3737.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
28-Hydroxy-6-methyl-5-tritriacontanone,1TMS,isomer #1	CCCCCC(CCCCCCCCCCCCCCCCCCCCCC(C)C(=O)CCCC)O[Si](C)(C)C	3787.3	Semi standard non polar	33892256
28-Hydroxy-6-methyl-5-tritriacontanone,1TMS,isomer #2	CCCCCC(O)CCCCCCCCCCCCCCCCCCCCCC(C)=C(CCCC)O[Si](C)(C)C	3794.0	Semi standard non polar	33892256
28-Hydroxy-6-methyl-5-tritriacontanone,1TMS,isomer #3	CCCC=C(O[Si](C)(C)C)C(C)CCCCCCCCCCCCCCCCCCCCCC(O)CCCCC	3742.8	Semi standard non polar	33892256
28-Hydroxy-6-methyl-5-tritriacontanone,2TMS,isomer #1	CCCCCC(CCCCCCCCCCCCCCCCCCCCCC(C)=C(CCCC)O[Si](C)(C)C)O[Si](C)(C)C	3787.8	Semi standard non polar	33892256
28-Hydroxy-6-methyl-5-tritriacontanone,2TMS,isomer #1	CCCCCC(CCCCCCCCCCCCCCCCCCCCCC(C)=C(CCCC)O[Si](C)(C)C)O[Si](C)(C)C	3599.8	Standard non polar	33892256
28-Hydroxy-6-methyl-5-tritriacontanone,2TMS,isomer #2	CCCC=C(O[Si](C)(C)C)C(C)CCCCCCCCCCCCCCCCCCCCCC(CCCCC)O[Si](C)(C)C	3753.0	Semi standard non polar	33892256
28-Hydroxy-6-methyl-5-tritriacontanone,2TMS,isomer #2	CCCC=C(O[Si](C)(C)C)C(C)CCCCCCCCCCCCCCCCCCCCCC(CCCCC)O[Si](C)(C)C	3587.1	Standard non polar	33892256
28-Hydroxy-6-methyl-5-tritriacontanone,1TBDMS,isomer #1	CCCCCC(CCCCCCCCCCCCCCCCCCCCCC(C)C(=O)CCCC)O[Si](C)(C)C(C)(C)C	4010.2	Semi standard non polar	33892256
28-Hydroxy-6-methyl-5-tritriacontanone,1TBDMS,isomer #2	CCCCCC(O)CCCCCCCCCCCCCCCCCCCCCC(C)=C(CCCC)O[Si](C)(C)C(C)(C)C	4099.8	Semi standard non polar	33892256
28-Hydroxy-6-methyl-5-tritriacontanone,1TBDMS,isomer #3	CCCC=C(O[Si](C)(C)C(C)(C)C)C(C)CCCCCCCCCCCCCCCCCCCCCC(O)CCCCC	4058.0	Semi standard non polar	33892256
28-Hydroxy-6-methyl-5-tritriacontanone,2TBDMS,isomer #1	CCCCCC(CCCCCCCCCCCCCCCCCCCCCC(C)=C(CCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4371.0	Semi standard non polar	33892256
28-Hydroxy-6-methyl-5-tritriacontanone,2TBDMS,isomer #1	CCCCCC(CCCCCCCCCCCCCCCCCCCCCC(C)=C(CCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3849.5	Standard non polar	33892256
28-Hydroxy-6-methyl-5-tritriacontanone,2TBDMS,isomer #2	CCCC=C(O[Si](C)(C)C(C)(C)C)C(C)CCCCCCCCCCCCCCCCCCCCCC(CCCCC)O[Si](C)(C)C(C)(C)C	4316.6	Semi standard non polar	33892256
28-Hydroxy-6-methyl-5-tritriacontanone,2TBDMS,isomer #2	CCCC=C(O[Si](C)(C)C(C)(C)C)C(C)CCCCCCCCCCCCCCCCCCCCCC(CCCCC)O[Si](C)(C)C(C)(C)C	3817.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Hydroxy-6-methyl-5-tritriacontanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f79-8976700000-ca05985ac65a8523ea25	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Hydroxy-6-methyl-5-tritriacontanone GC-MS (1 TMS) - 70eV, Positive	splash10-0079-9220150000-0f59fb56a65e6e8dfb93	2017-10-06	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 - 28-Hydroxy-6-methyl-5-tritriacontanone 10V, Positive-QTOF	splash10-052f-0001950000-657234ccbb2f1900ecfc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxy-6-methyl-5-tritriacontanone 20V, Positive-QTOF	splash10-0pc3-4127910000-57b560093da3822f0c9a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxy-6-methyl-5-tritriacontanone 40V, Positive-QTOF	splash10-0pi0-8229400000-67682d343c1995bc7a0a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxy-6-methyl-5-tritriacontanone 10V, Negative-QTOF	splash10-0a4i-0000390000-a60345bc3bda628af016	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxy-6-methyl-5-tritriacontanone 20V, Negative-QTOF	splash10-0a4i-2100960000-c1d5b2b306e458a1b192	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxy-6-methyl-5-tritriacontanone 40V, Negative-QTOF	splash10-022c-9201600000-09ee6b03e9bea9ea05fa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxy-6-methyl-5-tritriacontanone 10V, Positive-QTOF	splash10-006x-1000910000-8a7c668b9fe900682564	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxy-6-methyl-5-tritriacontanone 20V, Positive-QTOF	splash10-00di-1000900000-0a353f4f83119bec3943	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxy-6-methyl-5-tritriacontanone 40V, Positive-QTOF	splash10-0abc-9402000000-edb6775cf0820c65f97b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxy-6-methyl-5-tritriacontanone 10V, Negative-QTOF	splash10-0a4i-0000090000-83626dc5d98dd48a345e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxy-6-methyl-5-tritriacontanone 20V, Negative-QTOF	splash10-0a4i-2400980000-16f954f0815a9b2c3861	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxy-6-methyl-5-tritriacontanone 40V, Negative-QTOF	splash10-0bti-9300400000-70a9234746eb6eab2e42	2021-09-22	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

FDB013940

KNApSAcK ID

Not Available

Chemspider ID

35013894

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15872108

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1848771

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 28-Hydroxy-6-methyl-5-tritriacontanone (HMDB0035278)

MOL for HMDB0035278 (28-Hydroxy-6-methyl-5-tritriacontanone)

3D MOL for HMDB0035278 (28-Hydroxy-6-methyl-5-tritriacontanone)

3D SDF for HMDB0035278 (28-Hydroxy-6-methyl-5-tritriacontanone)

3D-SDF for HMDB0035278 (28-Hydroxy-6-methyl-5-tritriacontanone)

PDB for HMDB0035278 (28-Hydroxy-6-methyl-5-tritriacontanone)

3D PDB for HMDB0035278 (28-Hydroxy-6-methyl-5-tritriacontanone)

SMILES for HMDB0035278 (28-Hydroxy-6-methyl-5-tritriacontanone)

INCHI for HMDB0035278 (28-Hydroxy-6-methyl-5-tritriacontanone)

Structure for HMDB0035278 (28-Hydroxy-6-methyl-5-tritriacontanone)

3D Structure for HMDB0035278 (28-Hydroxy-6-methyl-5-tritriacontanone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra