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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 02:52:50 UTC

Update Date

2021-09-23 02:52:51 UTC

HMDB ID

HMDB0301831

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hentriacontane-14,16-dione

Description

Hentriacontane-14,16-dione is a member of the class of compounds known as beta-diketones. Beta-diketones are organic compounds containing two keto groups separated by a single carbon atom. Thus, hentriacontane-14,16-dione is considered to be an oxygenated hydrocarbon lipid molecule. Hentriacontane-14,16-dione is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Hentriacontane-14,16-dione can be found in common wheat, which makes hentriacontane-14,16-dione a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241221432D          

 33 32  0  0  0  0            999 V2000
   27.3276   -9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565   -9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9012  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

HMDB0301831
     RDKit          3D
Hentriacontane-14,16-dione
 93 92  0  0  0  0  0  0  0  0999 V2000
   11.0633   -3.2915   -1.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7314   -2.5787   -1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8436   -0.3185    1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8620    1.1495    1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4002    1.7446    0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0771    2.8664    1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1216    1.6398    2.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5019    1.1080    2.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5782    2.2898   -0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4111   -0.3125    0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -0.5334   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33 92  1  0
 33 93  1  0
M  END


  Mrv0541 02241221432D          

 33 32  0  0  0  0            999 V2000
   27.3276   -9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.7565   -9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9012  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301831

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C31H60O2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-31(33)29-30(32)27-25-23-21-19-17-14-12-10-8-6-4-2/h3-29H2,1-2H3

> <INCHI_KEY>
LZBJUTTUMRSJBP-UHFFFAOYSA-N

> <FORMULA>
C31H60O2

> <MOLECULAR_WEIGHT>
464.8069

> <EXACT_MASS>
464.459331164

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
64.28852787131162

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hentriacontane-14,16-dione

> <ALOGPS_LOGP>
9.99

> <JCHEM_LOGP>
12.398853431

> <ALOGPS_LOGS>
-7.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.785608846021204

> <JCHEM_PKA_STRONGEST_BASIC>
-7.189171717423145

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
145.7678

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hentriacontane-14,16-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301831
     RDKit          3D
Hentriacontane-14,16-dione
 93 92  0  0  0  0  0  0  0  0999 V2000
   11.0633   -3.2915   -1.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7314   -2.5787   -1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9024   -1.0795   -1.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7445   -0.6057   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2242   -0.9274    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8436   -0.3185    1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8620    1.1495    1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4002    1.7446    0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7411    0.4463    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4237    0.5759   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7300    3.4592    1.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0771    2.8664    1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3269    1.5849    2.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5782    2.2898   -0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5035   -0.1451    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6395    0.8511   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351   -0.4864   -0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718    1.0369    1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7691    2.4732    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780    1.8606   -1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874    2.2900   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111   -0.3125    0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -0.5334   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711   -0.8614   -1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414    0.5794   -2.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510    0.3128   -1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392    1.8733   -2.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971    3.1836    0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4545    1.7497    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8015    4.3745    0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3978    3.8425    2.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5297    2.7173    0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7122    3.6338    1.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4839    0.8194    1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7028    1.9210    3.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1472    1.8781    2.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33 91  1  0
 33 92  1  0
 33 93  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      51.012 -17.132   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      51.012 -18.672   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      49.678 -19.442   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      48.344 -18.672   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      47.011 -19.442   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      45.677 -18.672   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      44.343 -19.442   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      43.009 -18.672   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      41.676 -19.442   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      40.342 -18.672   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      39.008 -19.442   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      37.675 -18.672   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      36.341 -19.442   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      35.007 -18.672   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.674 -19.442   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.340 -18.672   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.006 -19.442   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      52.345 -19.442   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      53.679 -18.672   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      53.679 -17.132   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      55.013 -19.442   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      56.346 -18.672   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      57.680 -19.442   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      59.014 -18.672   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      60.347 -19.442   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      61.681 -18.672   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      63.015 -19.442   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      64.348 -18.672   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      65.682 -19.442   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      67.016 -18.672   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      68.349 -19.442   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      69.683 -18.672   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      71.017 -19.442   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18    2   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   64    0
END

COMPND    HMDB0301831
HETATM    1  C1  UNL     1      11.063  -3.291  -1.573  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.731  -2.579  -1.466  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.902  -1.079  -1.471  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.745  -0.606  -0.331  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.224  -0.927   1.028  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.844  -0.318   1.303  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.862   1.150   1.202  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.610   1.852   1.484  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.400   1.745   0.670  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.741   0.446   0.464  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.424   0.576  -0.352  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.416   1.438   0.314  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.165   1.502  -0.565  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.588   0.141  -0.751  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.344   0.160  -1.587  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.713   0.969  -0.890  1.00  0.00           C  
HETATM   17  O1  UNL     1      -0.478   1.329   0.227  1.00  0.00           O  
HETATM   18  C17 UNL     1      -1.981   1.291  -1.584  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.906   2.117  -0.821  1.00  0.00           C  
HETATM   20  O2  UNL     1      -3.965   2.432  -1.375  1.00  0.00           O  
HETATM   21  C19 UNL     1      -2.660   2.590   0.539  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.730   3.459   1.125  1.00  0.00           C  
HETATM   23  C21 UNL     1      -5.077   2.866   1.265  1.00  0.00           C  
HETATM   24  C22 UNL     1      -5.122   1.640   2.137  1.00  0.00           C  
HETATM   25  C23 UNL     1      -6.502   1.108   2.286  1.00  0.00           C  
HETATM   26  C24 UNL     1      -7.175   0.693   1.001  1.00  0.00           C  
HETATM   27  C25 UNL     1      -8.564   0.200   1.298  1.00  0.00           C  
HETATM   28  C26 UNL     1      -9.268  -0.205   0.043  1.00  0.00           C  
HETATM   29  C27 UNL     1      -8.631  -1.315  -0.723  1.00  0.00           C  
HETATM   30  C28 UNL     1      -8.488  -2.598  -0.008  1.00  0.00           C  
HETATM   31  C29 UNL     1      -9.680  -3.328   0.447  1.00  0.00           C  
HETATM   32  C30 UNL     1     -10.621  -3.877  -0.554  1.00  0.00           C  
HETATM   33  C31 UNL     1     -11.274  -2.919  -1.473  1.00  0.00           C  
HETATM   34  H1  UNL     1      11.696  -3.076  -0.678  1.00  0.00           H  
HETATM   35  H2  UNL     1      10.870  -4.378  -1.556  1.00  0.00           H  
HETATM   36  H3  UNL     1      11.595  -3.053  -2.513  1.00  0.00           H  
HETATM   37  H4  UNL     1       9.198  -2.970  -0.599  1.00  0.00           H  
HETATM   38  H5  UNL     1       9.160  -2.839  -2.385  1.00  0.00           H  
HETATM   39  H6  UNL     1       8.937  -0.582  -1.557  1.00  0.00           H  
HETATM   40  H7  UNL     1      10.482  -0.850  -2.406  1.00  0.00           H  
HETATM   41  H8  UNL     1      11.756  -1.051  -0.476  1.00  0.00           H  
HETATM   42  H9  UNL     1      10.894   0.483  -0.433  1.00  0.00           H  
HETATM   43  H10 UNL     1      10.142  -2.000   1.238  1.00  0.00           H  
HETATM   44  H11 UNL     1      10.931  -0.492   1.764  1.00  0.00           H  
HETATM   45  H12 UNL     1       8.149  -0.818   0.649  1.00  0.00           H  
HETATM   46  H13 UNL     1       8.625  -0.572   2.387  1.00  0.00           H  
HETATM   47  H14 UNL     1       9.223   1.469   0.174  1.00  0.00           H  
HETATM   48  H15 UNL     1       9.629   1.550   1.957  1.00  0.00           H  
HETATM   49  H16 UNL     1       7.327   1.585   2.577  1.00  0.00           H  
HETATM   50  H17 UNL     1       7.857   2.977   1.656  1.00  0.00           H  
HETATM   51  H18 UNL     1       6.578   2.290  -0.315  1.00  0.00           H  
HETATM   52  H19 UNL     1       5.606   2.430   1.140  1.00  0.00           H  
HETATM   53  H20 UNL     1       5.503  -0.145   1.339  1.00  0.00           H  
HETATM   54  H21 UNL     1       6.378  -0.130  -0.278  1.00  0.00           H  
HETATM   55  H22 UNL     1       4.640   0.851  -1.385  1.00  0.00           H  
HETATM   56  H23 UNL     1       4.035  -0.486  -0.328  1.00  0.00           H  
HETATM   57  H24 UNL     1       3.072   1.037   1.286  1.00  0.00           H  
HETATM   58  H25 UNL     1       3.769   2.473   0.504  1.00  0.00           H  
HETATM   59  H26 UNL     1       2.578   1.861  -1.566  1.00  0.00           H  
HETATM   60  H27 UNL     1       1.487   2.290  -0.246  1.00  0.00           H  
HETATM   61  H28 UNL     1       1.411  -0.312   0.256  1.00  0.00           H  
HETATM   62  H29 UNL     1       2.312  -0.533  -1.296  1.00  0.00           H  
HETATM   63  H30 UNL     1      -0.071  -0.861  -1.750  1.00  0.00           H  
HETATM   64  H31 UNL     1       0.541   0.579  -2.596  1.00  0.00           H  
HETATM   65  H32 UNL     1      -2.451   0.313  -1.908  1.00  0.00           H  
HETATM   66  H33 UNL     1      -1.739   1.873  -2.528  1.00  0.00           H  
HETATM   67  H34 UNL     1      -1.697   3.184   0.506  1.00  0.00           H  
HETATM   68  H35 UNL     1      -2.455   1.750   1.262  1.00  0.00           H  
HETATM   69  H36 UNL     1      -3.801   4.374   0.482  1.00  0.00           H  
HETATM   70  H37 UNL     1      -3.398   3.842   2.128  1.00  0.00           H  
HETATM   71  H38 UNL     1      -5.530   2.717   0.272  1.00  0.00           H  
HETATM   72  H39 UNL     1      -5.712   3.634   1.796  1.00  0.00           H  
HETATM   73  H40 UNL     1      -4.484   0.819   1.745  1.00  0.00           H  
HETATM   74  H41 UNL     1      -4.703   1.921   3.115  1.00  0.00           H  
HETATM   75  H42 UNL     1      -7.147   1.878   2.753  1.00  0.00           H  
HETATM   76  H43 UNL     1      -6.497   0.235   2.996  1.00  0.00           H  
HETATM   77  H44 UNL     1      -6.568  -0.116   0.536  1.00  0.00           H  
HETATM   78  H45 UNL     1      -7.172   1.553   0.304  1.00  0.00           H  
HETATM   79  H46 UNL     1      -8.495  -0.604   2.047  1.00  0.00           H  
HETATM   80  H47 UNL     1      -9.137   1.064   1.719  1.00  0.00           H  
HETATM   81  H48 UNL     1     -10.369  -0.300   0.193  1.00  0.00           H  
HETATM   82  H49 UNL     1      -9.194   0.706  -0.639  1.00  0.00           H  
HETATM   83  H50 UNL     1      -7.579  -0.960  -0.959  1.00  0.00           H  
HETATM   84  H51 UNL     1      -9.112  -1.358  -1.715  1.00  0.00           H  
HETATM   85  H52 UNL     1      -7.947  -3.298  -0.733  1.00  0.00           H  
HETATM   86  H53 UNL     1      -7.711  -2.502   0.816  1.00  0.00           H  
HETATM   87  H54 UNL     1     -10.297  -2.758   1.194  1.00  0.00           H  
HETATM   88  H55 UNL     1      -9.298  -4.224   1.040  1.00  0.00           H  
HETATM   89  H56 UNL     1     -10.157  -4.750  -1.104  1.00  0.00           H  
HETATM   90  H57 UNL     1     -11.466  -4.357   0.051  1.00  0.00           H  
HETATM   91  H58 UNL     1     -10.727  -2.899  -2.453  1.00  0.00           H  
HETATM   92  H59 UNL     1     -11.342  -1.897  -1.102  1.00  0.00           H  
HETATM   93  H60 UNL     1     -12.351  -3.225  -1.704  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   37   38
CONECT    3    4   39   40
CONECT    4    5   41   42
CONECT    5    6   43   44
CONECT    6    7   45   46
CONECT    7    8   47   48
CONECT    8    9   49   50
CONECT    9   10   51   52
CONECT   10   11   53   54
CONECT   11   12   55   56
CONECT   12   13   57   58
CONECT   13   14   59   60
CONECT   14   15   61   62
CONECT   15   16   63   64
CONECT   16   17   17   18
CONECT   18   19   65   66
CONECT   19   20   20   21
CONECT   21   22   67   68
CONECT   22   23   69   70
CONECT   23   24   71   72
CONECT   24   25   73   74
CONECT   25   26   75   76
CONECT   26   27   77   78
CONECT   27   28   79   80
CONECT   28   29   81   82
CONECT   29   30   83   84
CONECT   30   31   85   86
CONECT   31   32   87   88
CONECT   32   33   89   90
CONECT   33   91   92   93
END

HMDB0301831
     RDKit          3D
Hentriacontane-14,16-dione
 93 92  0  0  0  0  0  0  0  0999 V2000
   11.0633   -3.2915   -1.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7314   -2.5787   -1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9024   -1.0795   -1.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7445   -0.6057   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2242   -0.9274    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8436   -0.3185    1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8620    1.1495    1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6095    1.8518    1.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4002    1.7446    0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7411    0.4463    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4237    0.5759   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160    1.4376    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654    1.5021   -0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5885    0.1415   -0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439    0.1602   -1.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130    0.9686   -0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776    1.3291    0.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814    1.2906   -1.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9057    2.1170   -0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9649    2.4318   -1.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597    2.5897    0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7300    3.4592    1.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0771    2.8664    1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1216    1.6398    2.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5019    1.1080    2.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1748    0.6931    1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5639    0.1995    1.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2683   -0.2054    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6313   -1.3150   -0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4880   -2.5984   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6805   -3.3280    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6213   -3.8765   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2744   -2.9188   -1.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6955   -3.0759   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8702   -4.3783   -1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5948   -3.0534   -2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1978   -2.9696   -0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599   -2.8390   -2.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9374   -0.5824   -1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4825   -0.8500   -2.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7558   -1.0515   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    0.4826   -0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1416   -2.0000    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9311   -0.4916    1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1488   -0.8183    0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6251   -0.5720    2.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2230    1.4687    0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6294    1.5499    1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3269    1.5849    2.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8568    2.9774    1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5782    2.2898   -0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6063    2.4303    1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5035   -0.1451    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3780   -0.1295   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6395    0.8511   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351   -0.4864   -0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718    1.0369    1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7691    2.4732    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780    1.8606   -1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874    2.2900   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111   -0.3125    0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -0.5334   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711   -0.8614   -1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414    0.5794   -2.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510    0.3128   -1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392    1.8733   -2.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971    3.1836    0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4545    1.7497    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8015    4.3745    0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3978    3.8425    2.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5297    2.7173    0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7122    3.6338    1.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4839    0.8194    1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7028    1.9210    3.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1472    1.8781    2.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4974    0.2346    2.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5676   -0.1163    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1723    1.5533    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4946   -0.6039    2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1370    1.0643    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3688   -0.3003    0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1941    0.7056   -0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5789   -0.9604   -0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1121   -1.3575   -1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9467   -3.2984   -0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7107   -2.5015    0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2974   -2.7575    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2981   -4.2240    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1573   -4.7502   -1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4660   -4.3566    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7272   -2.8986   -2.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3416   -1.8968   -1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3506   -3.2251   -1.7040 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  2  0
 19 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
 32 33  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 14 62  1  0
 15 63  1  0
 15 64  1  0
 18 65  1  0
 18 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 24 74  1  0
 25 75  1  0
 25 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  0
 27 80  1  0
 28 81  1  0
 28 82  1  0
 29 83  1  0
 29 84  1  0
 30 85  1  0
 30 86  1  0
 31 87  1  0
 31 88  1  0
 32 89  1  0
 32 90  1  0
 33 91  1  0
 33 92  1  0
 33 93  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hentriacontane-14,16-dione	KEGG

Chemical Formula

C₃₁H₆₀O₂

Average Molecular Weight

464.8069

Monoisotopic Molecular Weight

464.459331164

IUPAC Name

hentriacontane-14,16-dione

Traditional Name

hentriacontane-14,16-dione

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C31H60O2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-31(33)29-30(32)27-25-23-21-19-17-14-12-10-8-6-4-2/h3-29H2,1-2H3

InChI Key

LZBJUTTUMRSJBP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Beta-diketones

Alternative Parents

Substituents

1,3-diketone
Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

beta-diketone (CHEBI:5660 )
Oxygenated hydrocarbons (LMFA12000006 )

Ontology

Not Available

Exogenous (HMDB: HMDB0301831)

Food

Cereal and cereal product

Cereal

Common wheat (FooDB: FOOD00187)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	9.99	ALOGPS
logP	12.4	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	7.79	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	145.77 m³·mol⁻¹	ChemAxon
Polarizability	64.29 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
AllCCS	[M+H]+	239.841	32859911
AllCCS	[M+H-H2O]+	238.183	32859911
AllCCS	[M+Na]+	241.799	32859911
AllCCS	[M+NH4]+	241.364	32859911
AllCCS	[M-H]-	218.707	32859911
AllCCS	[M+Na-2H]-	222.506	32859911
AllCCS	[M+HCOO]-	226.83	32859911
DeepCCS	[M+H]+	220.589	30932474
DeepCCS	[M-H]-	218.103	30932474
DeepCCS	[M-2H]-	251.241	30932474
DeepCCS	[M+Na]+	226.932	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	39.5706 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.51 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4670.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1176.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	440.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	600.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	910.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1721.6 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	1570.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	110.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3735.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	975.8 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	3064.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1305.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	834.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	996.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	922.9 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	9.2 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hentriacontane-14,16-dione,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C	3592.9	Semi standard non polar	33892256
Hentriacontane-14,16-dione,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C	3403.3	Standard non polar	33892256
Hentriacontane-14,16-dione,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C	3426.8	Standard polar	33892256
Hentriacontane-14,16-dione,1TMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C	3564.8	Semi standard non polar	33892256
Hentriacontane-14,16-dione,1TMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C	3434.9	Standard non polar	33892256
Hentriacontane-14,16-dione,1TMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C	3429.3	Standard polar	33892256
Hentriacontane-14,16-dione,1TMS,isomer #3	CCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCC)O[Si](C)(C)C	3564.8	Semi standard non polar	33892256
Hentriacontane-14,16-dione,1TMS,isomer #3	CCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCC)O[Si](C)(C)C	3434.9	Standard non polar	33892256
Hentriacontane-14,16-dione,1TMS,isomer #3	CCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCC)O[Si](C)(C)C	3429.3	Standard polar	33892256
Hentriacontane-14,16-dione,1TMS,isomer #4	CCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCCCCCC)O[Si](C)(C)C	3592.9	Semi standard non polar	33892256
Hentriacontane-14,16-dione,1TMS,isomer #4	CCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCCCCCC)O[Si](C)(C)C	3403.3	Standard non polar	33892256
Hentriacontane-14,16-dione,1TMS,isomer #4	CCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCCCCCC)O[Si](C)(C)C	3426.8	Standard polar	33892256
Hentriacontane-14,16-dione,2TMS,isomer #1	CCCCCCCCCCCCC=C(C=C(CCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3602.2	Semi standard non polar	33892256
Hentriacontane-14,16-dione,2TMS,isomer #1	CCCCCCCCCCCCC=C(C=C(CCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3458.1	Standard non polar	33892256
Hentriacontane-14,16-dione,2TMS,isomer #1	CCCCCCCCCCCCC=C(C=C(CCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3385.5	Standard polar	33892256
Hentriacontane-14,16-dione,2TMS,isomer #2	CCCCCCCCCCCCC=C(CC(=CCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3583.8	Semi standard non polar	33892256
Hentriacontane-14,16-dione,2TMS,isomer #2	CCCCCCCCCCCCC=C(CC(=CCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3437.5	Standard non polar	33892256
Hentriacontane-14,16-dione,2TMS,isomer #2	CCCCCCCCCCCCC=C(CC(=CCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3374.0	Standard polar	33892256
Hentriacontane-14,16-dione,2TMS,isomer #3	CCCCCCCCCCCCCCC=C(C=C(CCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3602.2	Semi standard non polar	33892256
Hentriacontane-14,16-dione,2TMS,isomer #3	CCCCCCCCCCCCCCC=C(C=C(CCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3458.2	Standard non polar	33892256
Hentriacontane-14,16-dione,2TMS,isomer #3	CCCCCCCCCCCCCCC=C(C=C(CCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3385.5	Standard polar	33892256
Hentriacontane-14,16-dione,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3852.3	Semi standard non polar	33892256
Hentriacontane-14,16-dione,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3515.0	Standard non polar	33892256
Hentriacontane-14,16-dione,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3524.5	Standard polar	33892256
Hentriacontane-14,16-dione,1TBDMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3815.7	Semi standard non polar	33892256
Hentriacontane-14,16-dione,1TBDMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3532.2	Standard non polar	33892256
Hentriacontane-14,16-dione,1TBDMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3532.9	Standard polar	33892256
Hentriacontane-14,16-dione,1TBDMS,isomer #3	CCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3815.7	Semi standard non polar	33892256
Hentriacontane-14,16-dione,1TBDMS,isomer #3	CCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3532.2	Standard non polar	33892256
Hentriacontane-14,16-dione,1TBDMS,isomer #3	CCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3532.9	Standard polar	33892256
Hentriacontane-14,16-dione,1TBDMS,isomer #4	CCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3852.3	Semi standard non polar	33892256
Hentriacontane-14,16-dione,1TBDMS,isomer #4	CCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3515.0	Standard non polar	33892256
Hentriacontane-14,16-dione,1TBDMS,isomer #4	CCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3524.5	Standard polar	33892256
Hentriacontane-14,16-dione,2TBDMS,isomer #1	CCCCCCCCCCCCC=C(C=C(CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4185.0	Semi standard non polar	33892256
Hentriacontane-14,16-dione,2TBDMS,isomer #1	CCCCCCCCCCCCC=C(C=C(CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3709.3	Standard non polar	33892256
Hentriacontane-14,16-dione,2TBDMS,isomer #1	CCCCCCCCCCCCC=C(C=C(CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3565.3	Standard polar	33892256
Hentriacontane-14,16-dione,2TBDMS,isomer #2	CCCCCCCCCCCCC=C(CC(=CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4103.1	Semi standard non polar	33892256
Hentriacontane-14,16-dione,2TBDMS,isomer #2	CCCCCCCCCCCCC=C(CC(=CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3655.3	Standard non polar	33892256
Hentriacontane-14,16-dione,2TBDMS,isomer #2	CCCCCCCCCCCCC=C(CC(=CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3550.1	Standard polar	33892256
Hentriacontane-14,16-dione,2TBDMS,isomer #3	CCCCCCCCCCCCCCC=C(C=C(CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4185.0	Semi standard non polar	33892256
Hentriacontane-14,16-dione,2TBDMS,isomer #3	CCCCCCCCCCCCCCC=C(C=C(CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3709.3	Standard non polar	33892256
Hentriacontane-14,16-dione,2TBDMS,isomer #3	CCCCCCCCCCCCCCC=C(C=C(CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3565.3	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hentriacontane-14,16-dione 10V, Positive-QTOF	splash10-014i-0031900000-7e23c07c10c4f30ee3bc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hentriacontane-14,16-dione 20V, Positive-QTOF	splash10-03ds-0594200000-e411b8c28bbb33fa8c99	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hentriacontane-14,16-dione 40V, Positive-QTOF	splash10-0a4i-4779300000-6c1262e78211667f4f01	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hentriacontane-14,16-dione 10V, Negative-QTOF	splash10-03di-0020900000-09949df7afee2911fbb3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hentriacontane-14,16-dione 20V, Negative-QTOF	splash10-03di-0090300000-199250bfc9fd1e08fba3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hentriacontane-14,16-dione 40V, Negative-QTOF	splash10-0a4l-9081100000-02b38c52750afda32f80	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hentriacontane-14,16-dione 10V, Positive-QTOF	splash10-014j-1000900000-bc10e0205654af04afa5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hentriacontane-14,16-dione 20V, Positive-QTOF	splash10-00mk-5311900000-069394fe74508b90945d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hentriacontane-14,16-dione 40V, Positive-QTOF	splash10-0a4i-9100000000-808bcd4f73165bc9a8a3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hentriacontane-14,16-dione 10V, Negative-QTOF	splash10-03di-0000900000-da9b29175ad8845ec720	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hentriacontane-14,16-dione 20V, Negative-QTOF	splash10-03dj-0030900000-0c42fc672a3e5674ab51	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hentriacontane-14,16-dione 40V, Negative-QTOF	splash10-0a4i-4169200000-8bf7b7ec7469933a0ad4	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

441489

PDB ID

Not Available

ChEBI ID

5660

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1814051

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Hentriacontane-14,16-dione (HMDB0301831)

MOL for HMDB0301831 (Hentriacontane-14,16-dione)

3D MOL for HMDB0301831 (Hentriacontane-14,16-dione)

3D SDF for HMDB0301831 (Hentriacontane-14,16-dione)

3D-SDF for HMDB0301831 (Hentriacontane-14,16-dione)

PDB for HMDB0301831 (Hentriacontane-14,16-dione)

3D PDB for HMDB0301831 (Hentriacontane-14,16-dione)

SMILES for HMDB0301831 (Hentriacontane-14,16-dione)

INCHI for HMDB0301831 (Hentriacontane-14,16-dione)

Structure for HMDB0301831 (Hentriacontane-14,16-dione)

3D Structure for HMDB0301831 (Hentriacontane-14,16-dione)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra