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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:24:19 UTC

Update Date

2021-09-26 23:06:56 UTC

HMDB ID

HMDB0253608

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isobutyl 4-hydroxybenzoate

Description

Isobutyl 4-hydroxybenzoate, also known as I-BHB, belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group. Based on a literature review a significant number of articles have been published on Isobutyl 4-hydroxybenzoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Isobutyl 4-hydroxybenzoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Isobutyl 4-hydroxybenzoate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0253608
     RDKit          3D
Isobutyl 4-hydroxybenzoate
 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.0006    1.6049   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0351    0.2322    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3767   -0.4278    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9714   -0.6755   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792   -0.2084    0.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851   -0.9534   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319   -2.0268   -1.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720   -0.5555   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    0.6280    0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138    1.0342    0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4395    0.2508    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7817    0.5872    0.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1334   -0.9287   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8194   -1.3143   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0081    1.8543   -0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7624    2.3624    0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938    1.6902   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9069    0.3116    1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9198    0.1567   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0138   -0.4484    0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2827   -1.4479   -0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121   -0.9149   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0733   -1.6505    0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975    1.2388    0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855    1.9493    1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0134    1.4522    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436   -1.5615   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6099   -2.2392   -1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
M  END


  Mrv1572004221603042D          

 14 14  0  0  0  0            999 V2000
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  7  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253608

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)COC(=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O3/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9/h3-6,8,12H,7H2,1-2H3

> <INCHI_KEY>
XPJVKCRENWUEJH-UHFFFAOYSA-N

> <FORMULA>
C11H14O3

> <MOLECULAR_WEIGHT>
194.23

> <EXACT_MASS>
194.094294311

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.182475223863783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methylpropyl 4-hydroxybenzoate

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.9174606343333336

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.499807413436306

> <JCHEM_PKA_STRONGEST_BASIC>
-6.0644213660896975

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
53.808400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isobutyl-4-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253608
     RDKit          3D
Isobutyl 4-hydroxybenzoate
 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.0006    1.6049   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0351    0.2322    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3767   -0.4278    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9714   -0.6755   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792   -0.2084    0.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851   -0.9534   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319   -2.0268   -1.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720   -0.5555   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    0.6280    0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138    1.0342    0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4395    0.2508    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7817    0.5872    0.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1334   -0.9287   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8194   -1.3143   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0081    1.8543   -0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7624    2.3624    0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938    1.6902   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9069    0.3116    1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9198    0.1567   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0138   -0.4484    0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2827   -1.4479   -0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121   -0.9149   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0733   -1.6505    0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975    1.2388    0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855    1.9493    1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0134    1.4522    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436   -1.5615   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6099   -2.2392   -1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335   7.700   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   3.080   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    5    9                                                       
CONECT    4    6    9                                                       
CONECT    5    3   10                                                       
CONECT    6    4   10                                                       
CONECT    7    8   14                                                       
CONECT    8    1    2    7                                                  
CONECT    9    3    4   11                                                  
CONECT   10    5    6   12                                                  
CONECT   11    9   13   14                                                  
CONECT   12   10                                                            
CONECT   13   11                                                            
CONECT   14    7   11                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0253608
HETATM    1  C1  UNL     1      -3.001   1.605  -0.253  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.035   0.232   0.357  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.377  -0.428   0.073  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.971  -0.676  -0.196  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.679  -0.208   0.010  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.385  -0.953  -0.452  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.132  -2.027  -1.042  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.772  -0.555  -0.289  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.109   0.628   0.359  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.414   1.034   0.531  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.440   0.251   0.049  1.00  0.00           C  
HETATM   12  O3  UNL     1       5.782   0.587   0.180  1.00  0.00           O  
HETATM   13  C10 UNL     1       4.133  -0.929  -0.598  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.819  -1.314  -0.758  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.008   1.854  -0.653  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.762   2.362   0.532  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.294   1.690  -1.103  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.907   0.312   1.462  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.920   0.157  -0.714  1.00  0.00           H  
HETATM   20  H6  UNL     1      -5.014  -0.448   0.994  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.283  -1.448  -0.304  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.212  -0.915  -1.249  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.073  -1.651   0.359  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.298   1.239   0.736  1.00  0.00           H  
HETATM   25  H11 UNL     1       3.685   1.949   1.031  1.00  0.00           H  
HETATM   26  H12 UNL     1       6.013   1.452   0.654  1.00  0.00           H  
HETATM   27  H13 UNL     1       4.944  -1.561  -0.987  1.00  0.00           H  
HETATM   28  H14 UNL     1       2.610  -2.239  -1.267  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4   18
CONECT    3   19   20   21
CONECT    4    5   22   23
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9    9   14
CONECT    9   10   24
CONECT   10   11   11   25
CONECT   11   12   13
CONECT   12   26
CONECT   13   14   14   27
CONECT   14   28
END

HMDB0253608
     RDKit          3D
Isobutyl 4-hydroxybenzoate
 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.0006    1.6049   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0351    0.2322    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3767   -0.4278    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9714   -0.6755   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792   -0.2084    0.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851   -0.9534   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319   -2.0268   -1.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720   -0.5555   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    0.6280    0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138    1.0342    0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4395    0.2508    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7817    0.5872    0.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1334   -0.9287   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8194   -1.3143   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0081    1.8543   -0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7624    2.3624    0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938    1.6902   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9069    0.3116    1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9198    0.1567   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0138   -0.4484    0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2827   -1.4479   -0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121   -0.9149   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0733   -1.6505    0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975    1.2388    0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855    1.9493    1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0134    1.4522    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436   -1.5615   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6099   -2.2392   -1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isobutyl parahydroxybenzoate	Kegg
Isobutyl parahydroxybenzoic acid	Generator
Isobutyl 4-hydroxybenzoic acid	Generator
I-BHB	MeSH
Isobutyl-4-hydroxybenzoate	MeSH
Isobutyl-p-hydroxybenzoate	MeSH
2-Methylpropyl 4-hydroxybenzoic acid	Generator

Chemical Formula

C₁₁H₁₄O₃

Average Molecular Weight

194.23

Monoisotopic Molecular Weight

194.094294311

IUPAC Name

2-methylpropyl 4-hydroxybenzoate

Traditional Name

isobutyl-4-hydroxybenzoate

CAS Registry Number

Not Available

SMILES

CC(C)COC(=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C11H14O3/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9/h3-6,8,12H,7H2,1-2H3

InChI Key

XPJVKCRENWUEJH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

p-Hydroxybenzoic acid alkyl esters

Alternative Parents

Substituents

P-hydroxybenzoic acid alkyl ester
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	3.21	ALOGPS
logP	2.92	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	53.81 m³·mol⁻¹	ChemAxon
Polarizability	21.18 Å³	ChemAxon
Number of Rings	1	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]+	142.613	30932474
DeepCCS	[M-H]-	140.255	30932474
DeepCCS	[M-2H]-	175.5	30932474
DeepCCS	[M+Na]+	150.665	30932474
AllCCS	[M+H]+	142.4	32859911
AllCCS	[M+H-H2O]+	138.4	32859911
AllCCS	[M+NH4]+	146.2	32859911
AllCCS	[M+Na]+	147.2	32859911
AllCCS	[M-H]-	145.5	32859911
AllCCS	[M+Na-2H]-	146.3	32859911
AllCCS	[M+HCOO]-	147.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	14.2631 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.8 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2147.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	426.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	168.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	249.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	296.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	654.5 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	627.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	71.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1137.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	439.7 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	1385.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	391.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	457.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	391.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	307.1 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	47.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isobutyl 4-hydroxybenzoate	CC(C)COC(=O)C1=CC=C(O)C=C1	2279.9	Standard polar	33892256
Isobutyl 4-hydroxybenzoate	CC(C)COC(=O)C1=CC=C(O)C=C1	1654.1	Standard non polar	33892256
Isobutyl 4-hydroxybenzoate	CC(C)COC(=O)C1=CC=C(O)C=C1	1704.7	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 - Isobutyl 4-hydroxybenzoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-5900000000-f35850d7ea46aad2f28b	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isobutyl 4-hydroxybenzoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isobutyl 4-hydroxybenzoate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isobutyl 4-hydroxybenzoate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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 - Isobutyl 4-hydroxybenzoate 10V, Positive-QTOF	splash10-052b-5900000000-48b2bef9ac9b6051a795	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl 4-hydroxybenzoate 20V, Positive-QTOF	splash10-0a4i-9400000000-97235bee5e649a6a7be7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl 4-hydroxybenzoate 40V, Positive-QTOF	splash10-0a4i-9100000000-5f58ed5384943b54e009	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl 4-hydroxybenzoate 10V, Negative-QTOF	splash10-0006-1900000000-8fad15cedc83ed8059b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl 4-hydroxybenzoate 20V, Negative-QTOF	splash10-000f-4900000000-cf673e499695f7e0f317	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl 4-hydroxybenzoate 40V, Negative-QTOF	splash10-00kf-9400000000-6e07ecdff3960b76e8b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl 4-hydroxybenzoate 10V, Positive-QTOF	splash10-0002-0900000000-5920b794095dc8d9798c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl 4-hydroxybenzoate 20V, Positive-QTOF	splash10-00dj-7900000000-9f796e48c5d7ba50ce6c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl 4-hydroxybenzoate 40V, Positive-QTOF	splash10-006x-9600000000-0ae608693869c154f341	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl 4-hydroxybenzoate 10V, Negative-QTOF	splash10-0006-2900000000-24a0af5158cca12538e5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl 4-hydroxybenzoate 20V, Negative-QTOF	splash10-0006-6900000000-d2b5d354d57f2cbc71e1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl 4-hydroxybenzoate 40V, Negative-QTOF	splash10-0006-9100000000-cc0f40383184f7e69867	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

19066

KEGG Compound ID

C20342

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20240

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1300661

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Isobutyl 4-hydroxybenzoate (HMDB0253608)

MOL for HMDB0253608 (Isobutyl 4-hydroxybenzoate)

3D MOL for HMDB0253608 (Isobutyl 4-hydroxybenzoate)

3D SDF for HMDB0253608 (Isobutyl 4-hydroxybenzoate)

3D-SDF for HMDB0253608 (Isobutyl 4-hydroxybenzoate)

PDB for HMDB0253608 (Isobutyl 4-hydroxybenzoate)

3D PDB for HMDB0253608 (Isobutyl 4-hydroxybenzoate)

SMILES for HMDB0253608 (Isobutyl 4-hydroxybenzoate)

INCHI for HMDB0253608 (Isobutyl 4-hydroxybenzoate)

Structure for HMDB0253608 (Isobutyl 4-hydroxybenzoate)

3D Structure for HMDB0253608 (Isobutyl 4-hydroxybenzoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra