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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-10-11 02:01:43 UTC

Update Date

2021-09-14 15:47:40 UTC

HMDB ID

HMDB0061936

Secondary Accession Numbers

HMDB61936

Metabolite Identification

Common Name

Isooctanedioldibutyrate

Description

Isooctanedioldibutyrate belongs to the class of organic compounds known as fatty acid esters. These compounds are carboxylic ester derivatives of a fatty acid. Isooctanedioldibutyrate is an extremely weak basic (essentially neutral) compound (based on its pKa). Isooctanedioldibutyrate has been detected in human saliva.

Structure

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

HMDB0061936
     RDKit          3D
Isooctanedioldibutyrate
 50 49  0  0  0  0  0  0  0  0999 V2000
    6.5272    1.8980    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641    2.5998    0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    1.9364    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9643    0.5147    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8174    0.0116    1.3889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357   -0.2557    0.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -1.6063    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403   -2.0410   -0.3004 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7710   -1.7930   -1.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794   -1.2847    0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466   -1.3995   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -1.0177   -1.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6285   -2.7731    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759   -0.4504    0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1110   -0.3187    0.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0269    0.1900    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6849    0.7541   -1.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5153    0.1398    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9333    1.5348    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6208    2.5453   -0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    2.6834    0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3374    1.2628   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9110    1.2599    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2779    3.6738    0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1242    2.5020    1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1613    2.5042    0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1827    2.0649   -0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799   -2.2415    0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538   -1.6852    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015   -3.1418   -0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930   -0.7471   -2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -1.8887   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4153   -2.5604   -2.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580   -0.1776    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   -1.4795    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5978   -1.5043   -2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423   -1.3173   -1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1930    0.0597   -1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2774   -3.0423   -0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712   -2.7636    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517   -3.5307    0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2124    0.5398    0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235   -0.8416    1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9941   -0.0935   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7367   -0.6109    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3973    1.8363    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0198    1.5766    0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5674    2.0874   -1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4333    3.3295   -0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6831    3.0615   -0.1352 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  6
  9 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
M  END


  Mrv1652301272018082D          

 20 19  0  0  0  0            999 V2000
 9995.8257 9996.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1113 9995.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3959 9996.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6824 9995.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9670 9996.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2515 9995.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5382 9996.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8207 9995.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9670 9996.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6968 9994.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5236 9994.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5403 9995.6088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.2549 9996.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9697 9995.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6843 9996.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3989 9995.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.1135 9996.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.8283 9995.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6843 9996.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5403 9994.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  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
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061936

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(=O)OC[C@H](C)CC(C)(C)COC(=O)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O4/c1-6-8-14(17)19-11-13(3)10-16(4,5)12-20-15(18)9-7-2/h13H,6-12H2,1-5H3/t13-/m1/s1

> <INCHI_KEY>
AOINFOWSJNYENI-CYBMUJFWSA-N

> <FORMULA>
C16H30O4

> <MOLECULAR_WEIGHT>
286.412

> <EXACT_MASS>
286.214409446

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
33.915685014788565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-5-(butanoyloxy)-2,4,4-trimethylpentyl butanoate

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
4.093618341666666

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.732472577263666

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
78.76469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-5-(butanoyloxy)-2,4,4-trimethylpentyl butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061936
     RDKit          3D
Isooctanedioldibutyrate
 50 49  0  0  0  0  0  0  0  0999 V2000
    6.5272    1.8980    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641    2.5998    0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    1.9364    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9643    0.5147    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8174    0.0116    1.3889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357   -0.2557    0.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -1.6063    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403   -2.0410   -0.3004 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7710   -1.7930   -1.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794   -1.2847    0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466   -1.3995   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -1.0177   -1.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6285   -2.7731    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759   -0.4504    0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1110   -0.3187    0.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0269    0.1900    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6849    0.7541   -1.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5153    0.1398    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9333    1.5348    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6208    2.5453   -0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    2.6834    0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3374    1.2628   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9110    1.2599    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2779    3.6738    0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1242    2.5020    1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1613    2.5042    0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1827    2.0649   -0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799   -2.2415    0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538   -1.6852    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015   -3.1418   -0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930   -0.7471   -2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -1.8887   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4153   -2.5604   -2.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580   -0.1776    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   -1.4795    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5978   -1.5043   -2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423   -1.3173   -1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1930    0.0597   -1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2774   -3.0423   -0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712   -2.7636    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517   -3.5307    0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2124    0.5398    0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235   -0.8416    1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9941   -0.0935   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7367   -0.6109    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3973    1.8363    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0198    1.5766    0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5674    2.0874   -1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4333    3.3295   -0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6831    3.0615   -0.1352 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  6
  9 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
M  END

HEADER    PROTEIN                                 27-JAN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-JAN-20         0                                  
HETATM    1  C   UNK     0    8658.8758659.239   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8657.5418658.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8656.2068659.239   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8654.8748658.470   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    8653.5388659.239   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8652.2038658.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8650.8718659.239   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8649.5328658.470   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0    8653.5388660.778   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0    8656.7678657.136   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8658.3118657.136   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8660.2088658.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8661.5428659.239   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0    8662.8778658.470   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0    8664.2118659.239   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8665.5458658.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8666.8788659.239   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8668.2138658.470   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0    8664.2118660.778   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0    8660.2088656.929   0.000  0.00  0.00           C+0
CONECT    1    2   12                                                       
CONECT    2    1    3   10   11                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5                                                            
CONECT   10    2                                                            
CONECT   11    2                                                            
CONECT   12    1   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   15                                                            
CONECT   20   12                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0061936
HETATM    1  C1  UNL     1       6.527   1.898   0.443  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.264   2.600   0.880  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.058   1.936   0.236  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.964   0.515   0.630  1.00  0.00           C  
HETATM    5  O1  UNL     1       4.817   0.012   1.389  1.00  0.00           O  
HETATM    6  O2  UNL     1       2.936  -0.256   0.161  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.742  -1.606   0.463  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.440  -2.041  -0.300  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.771  -1.793  -1.726  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.379  -1.285   0.346  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.047  -1.399  -0.019  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.298  -1.018  -1.436  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.628  -2.773   0.294  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.776  -0.450   0.916  1.00  0.00           C  
HETATM   15  O3  UNL     1      -3.111  -0.319   0.855  1.00  0.00           O  
HETATM   16  C13 UNL     1      -4.027   0.190   0.032  1.00  0.00           C  
HETATM   17  O4  UNL     1      -3.685   0.754  -1.025  1.00  0.00           O  
HETATM   18  C14 UNL     1      -5.515   0.140   0.280  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.933   1.535   0.708  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.621   2.545  -0.374  1.00  0.00           C  
HETATM   21  H1  UNL     1       7.271   2.683   0.202  1.00  0.00           H  
HETATM   22  H2  UNL     1       6.337   1.263  -0.460  1.00  0.00           H  
HETATM   23  H3  UNL     1       6.911   1.260   1.260  1.00  0.00           H  
HETATM   24  H4  UNL     1       5.278   3.674   0.619  1.00  0.00           H  
HETATM   25  H5  UNL     1       5.124   2.502   1.983  1.00  0.00           H  
HETATM   26  H6  UNL     1       3.161   2.504   0.523  1.00  0.00           H  
HETATM   27  H7  UNL     1       4.183   2.065  -0.858  1.00  0.00           H  
HETATM   28  H8  UNL     1       3.580  -2.242   0.160  1.00  0.00           H  
HETATM   29  H9  UNL     1       2.554  -1.685   1.556  1.00  0.00           H  
HETATM   30  H10 UNL     1       1.401  -3.142  -0.084  1.00  0.00           H  
HETATM   31  H11 UNL     1       1.593  -0.747  -2.042  1.00  0.00           H  
HETATM   32  H12 UNL     1       2.907  -1.889  -1.830  1.00  0.00           H  
HETATM   33  H13 UNL     1       1.415  -2.560  -2.447  1.00  0.00           H  
HETATM   34  H14 UNL     1       0.658  -0.178   0.300  1.00  0.00           H  
HETATM   35  H15 UNL     1       0.470  -1.479   1.465  1.00  0.00           H  
HETATM   36  H16 UNL     1      -0.598  -1.504  -2.166  1.00  0.00           H  
HETATM   37  H17 UNL     1      -2.342  -1.317  -1.734  1.00  0.00           H  
HETATM   38  H18 UNL     1      -1.193   0.060  -1.635  1.00  0.00           H  
HETATM   39  H19 UNL     1      -2.277  -3.042  -0.563  1.00  0.00           H  
HETATM   40  H20 UNL     1      -2.271  -2.764   1.195  1.00  0.00           H  
HETATM   41  H21 UNL     1      -0.852  -3.531   0.461  1.00  0.00           H  
HETATM   42  H22 UNL     1      -1.212   0.540   0.925  1.00  0.00           H  
HETATM   43  H23 UNL     1      -1.523  -0.842   1.961  1.00  0.00           H  
HETATM   44  H24 UNL     1      -5.994  -0.093  -0.688  1.00  0.00           H  
HETATM   45  H25 UNL     1      -5.737  -0.611   1.047  1.00  0.00           H  
HETATM   46  H26 UNL     1      -5.397   1.836   1.629  1.00  0.00           H  
HETATM   47  H27 UNL     1      -7.020   1.577   0.943  1.00  0.00           H  
HETATM   48  H28 UNL     1      -5.567   2.087  -1.385  1.00  0.00           H  
HETATM   49  H29 UNL     1      -6.433   3.330  -0.386  1.00  0.00           H  
HETATM   50  H30 UNL     1      -4.683   3.062  -0.135  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   28   29
CONECT    8    9   10   30
CONECT    9   31   32   33
CONECT   10   11   34   35
CONECT   11   12   13   14
CONECT   12   36   37   38
CONECT   13   39   40   41
CONECT   14   15   42   43
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19   44   45
CONECT   19   20   46   47
CONECT   20   48   49   50
END

HMDB0061936
     RDKit          3D
Isooctanedioldibutyrate
 50 49  0  0  0  0  0  0  0  0999 V2000
    6.5272    1.8980    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641    2.5998    0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    1.9364    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9643    0.5147    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8174    0.0116    1.3889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357   -0.2557    0.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -1.6063    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403   -2.0410   -0.3004 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7710   -1.7930   -1.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794   -1.2847    0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466   -1.3995   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -1.0177   -1.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6285   -2.7731    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759   -0.4504    0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1110   -0.3187    0.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0269    0.1900    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6849    0.7541   -1.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5153    0.1398    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9333    1.5348    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6208    2.5453   -0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    2.6834    0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3374    1.2628   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9110    1.2599    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2779    3.6738    0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1242    2.5020    1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1613    2.5042    0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1827    2.0649   -0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799   -2.2415    0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538   -1.6852    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015   -3.1418   -0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930   -0.7471   -2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -1.8887   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4153   -2.5604   -2.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580   -0.1776    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   -1.4795    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5978   -1.5043   -2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423   -1.3173   -1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1930    0.0597   -1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2774   -3.0423   -0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712   -2.7636    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517   -3.5307    0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2124    0.5398    0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235   -0.8416    1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9941   -0.0935   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7367   -0.6109    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3973    1.8363    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0198    1.5766    0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5674    2.0874   -1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4333    3.3295   -0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6831    3.0615   -0.1352 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  6
  9 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isooctanedioldibutyric acid	Generator
(2R)-5-(Butanoyloxy)-2,4,4-trimethylpentyl butanoic acid	HMDB
(R)-Isooctanedioldibutyrate	HMDB
2,2,4-Trimethylpentanediyl dibutanoate	HMDB
2,2,4-Trimethylpentanediyl dibutyrate	HMDB
Isooctanediol dibutyrate	HMDB
Isooctanediyl dibutanoate	HMDB
Isooctanediyl dibutyrate	HMDB
Isooctanedioldibutyrate	HMDB

Chemical Formula

C₁₆H₃₀O₄

Average Molecular Weight

286.412

Monoisotopic Molecular Weight

286.214409446

IUPAC Name

(2R)-5-(butanoyloxy)-2,4,4-trimethylpentyl butanoate

Traditional Name

(2R)-5-(butanoyloxy)-2,4,4-trimethylpentyl butanoate

CAS Registry Number

345288-81-5

SMILES

CCCC(=O)OC[C@H](C)CC(C)(C)COC(=O)CCC

InChI Identifier

InChI=1S/C16H30O4/c1-6-8-14(17)19-11-13(3)10-16(4,5)12-20-15(18)9-7-2/h13H,6-12H2,1-5H3/t13-/m1/s1

InChI Key

AOINFOWSJNYENI-CYBMUJFWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 20809147)

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
Water Solubility	5.4 g/L	ALOGPS
logP	4.39	ALOGPS
logP	4.09	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	78.76 m³·mol⁻¹	ChemAxon
Polarizability	33.92 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	170.098	30932474
DeepCCS	[M-H]-	167.74	30932474
DeepCCS	[M-2H]-	200.626	30932474
DeepCCS	[M+Na]+	176.191	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isooctanedioldibutyrate	CCCC(=O)OC[C@H](C)CC(C)(C)COC(=O)CCC	2201.2	Standard polar	33892256
Isooctanedioldibutyrate	CCCC(=O)OC[C@H](C)CC(C)(C)COC(=O)CCC	1665.5	Standard non polar	33892256
Isooctanedioldibutyrate	CCCC(=O)OC[C@H](C)CC(C)(C)COC(=O)CCC	1817.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isooctanedioldibutyrate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isooctanedioldibutyrate 10V, Negative-QTOF	splash10-00kr-0290000000-11aa666ad4c19986d303	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isooctanedioldibutyrate 20V, Negative-QTOF	splash10-014r-5970000000-3edbe66d8fe85eac52f6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isooctanedioldibutyrate 40V, Negative-QTOF	splash10-00kr-9200000000-9eb112a43ad476e1553d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isooctanedioldibutyrate 10V, Positive-QTOF	splash10-01pa-4960000000-015133d5ee37dbd17db1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isooctanedioldibutyrate 20V, Positive-QTOF	splash10-08mj-7900000000-48f08fc354c0e042034c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isooctanedioldibutyrate 40V, Positive-QTOF	splash10-05fu-9100000000-caa23f58457caa16cf32	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	20809147	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

88828

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Isooctanedioldibutyrate (HMDB0061936)

MOL for HMDB0061936 (Isooctanedioldibutyrate)

3D MOL for HMDB0061936 (Isooctanedioldibutyrate)

3D SDF for HMDB0061936 (Isooctanedioldibutyrate)

3D-SDF for HMDB0061936 (Isooctanedioldibutyrate)

PDB for HMDB0061936 (Isooctanedioldibutyrate)

3D PDB for HMDB0061936 (Isooctanedioldibutyrate)

SMILES for HMDB0061936 (Isooctanedioldibutyrate)

INCHI for HMDB0061936 (Isooctanedioldibutyrate)

Structure for HMDB0061936 (Isooctanedioldibutyrate)

3D Structure for HMDB0061936 (Isooctanedioldibutyrate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra