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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:23:07 UTC

Update Date

2021-09-26 22:59:28 UTC

HMDB ID

HMDB0248922

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Beclobrate

Description

Beclobrate, also known as beclobric acid, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on Beclobrate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Beclobrate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Beclobrate 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

HMDB0248922
     RDKit          3D
Beclobrate
 47 48  0  0  0  0  0  0  0  0999 V2000
   -6.6282   -0.5443   -0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9986   -1.3294    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6041   -1.3700    0.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7827   -0.2629    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    0.8775    0.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918   -0.4104    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419   -1.1246   -1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8582   -1.3525    1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301   -0.8348    2.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    0.8518    0.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751    1.1560    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2657    1.3938   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    1.6994   -1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3753    1.7835   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8052    2.1144   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6681    0.9124   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932    0.3915   -1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7995   -0.7313   -1.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3054   -1.3674   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3318   -2.7958   -0.6864 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9868   -0.8552    0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847    0.2609    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336    1.5454    1.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684    1.2346    1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8732   -0.2218   -1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4666   -1.0805   -1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0491    0.3892   -0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3558   -2.3939    0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3897   -1.0019    1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9725   -0.4262   -2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490   -1.5957   -1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7090   -1.9114   -1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -1.5771    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4347   -2.2965    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0064   -1.4600    2.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500   -0.7775    3.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5884    0.2287    2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349    1.3286   -2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757    1.8792   -2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0327    2.7934   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1780    2.6630    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6328    0.8388   -2.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526   -1.1379   -2.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3888   -1.3612    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418    0.6535    1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102    1.6056    2.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    1.0602    2.1634 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
  6  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 14 23  1  0
 23 24  2  0
 24 11  1  0
 22 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 12 38  1  0
 13 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 18 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
M  END


  Mrv1652309112105232D          

 24 25  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
   -0.7145   -2.8875    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
   -1.4289   -1.6500    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
   -0.0000   -4.1250    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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248922

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C(C)(CC)OC1=CC=C(CC2=CC=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23ClO3/c1-4-20(3,19(22)23-5-2)24-18-12-8-16(9-13-18)14-15-6-10-17(21)11-7-15/h6-13H,4-5,14H2,1-3H3

> <INCHI_KEY>
YWQGBCXVCXMSLJ-UHFFFAOYSA-N

> <FORMULA>
C20H23ClO3

> <MOLECULAR_WEIGHT>
346.85

> <EXACT_MASS>
346.1335723

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.80957729904177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2-{4-[(4-chlorophenyl)methyl]phenoxy}-2-methylbutanoate

> <ALOGPS_LOGP>
5.91

> <JCHEM_LOGP>
6.016151096

> <ALOGPS_LOGS>
-6.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.913129100807953

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
96.39670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
beclobrate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0248922
     RDKit          3D
Beclobrate
 47 48  0  0  0  0  0  0  0  0999 V2000
   -6.6282   -0.5443   -0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9986   -1.3294    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6041   -1.3700    0.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7827   -0.2629    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    0.8775    0.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918   -0.4104    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419   -1.1246   -1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8582   -1.3525    1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301   -0.8348    2.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    0.8518    0.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751    1.1560    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2657    1.3938   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    1.6994   -1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3753    1.7835   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8052    2.1144   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6681    0.9124   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932    0.3915   -1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7995   -0.7313   -1.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3054   -1.3674   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3318   -2.7958   -0.6864 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9868   -0.8552    0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847    0.2609    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336    1.5454    1.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684    1.2346    1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8732   -0.2218   -1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4666   -1.0805   -1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0491    0.3892   -0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3558   -2.3939    0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3897   -1.0019    1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9725   -0.4262   -2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490   -1.5957   -1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7090   -1.9114   -1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -1.5771    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4347   -2.2965    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0064   -1.4600    2.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500   -0.7775    3.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5884    0.2287    2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349    1.3286   -2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757    1.8792   -2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0327    2.7934   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1780    2.6630    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6328    0.8388   -2.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526   -1.1379   -2.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3888   -1.3612    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418    0.6535    1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102    1.6056    2.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    1.0602    2.1634 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
  6  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 14 23  1  0
 23 24  2  0
 24 11  1  0
 22 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 12 38  1  0
 13 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 18 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.897   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   24 Cl   UNK     0       4.001 -10.010   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   10                                             
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    3   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0248922
HETATM    1  C1  UNL     1      -6.628  -0.544  -0.980  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.999  -1.329   0.133  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.604  -1.370   0.065  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.783  -0.263   0.102  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.296   0.878   0.204  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.292  -0.410   0.021  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.942  -1.125  -1.290  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.858  -1.353   1.123  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.230  -0.835   2.495  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.706   0.852   0.080  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.375   1.156   0.035  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.266   1.394  -1.161  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.611   1.699  -1.181  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.375   1.783  -0.040  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.805   2.114  -0.140  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.668   0.912  -0.283  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.993   0.392  -1.524  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.799  -0.731  -1.651  1.00  0.00           C  
HETATM   19  C16 UNL     1       6.305  -1.367  -0.539  1.00  0.00           C  
HETATM   20 CL1  UNL     1       7.332  -2.796  -0.686  1.00  0.00          CL  
HETATM   21  C17 UNL     1       5.987  -0.855   0.704  1.00  0.00           C  
HETATM   22  C18 UNL     1       5.185   0.261   0.818  1.00  0.00           C  
HETATM   23  C19 UNL     1       1.734   1.545   1.158  1.00  0.00           C  
HETATM   24  C20 UNL     1       0.368   1.235   1.188  1.00  0.00           C  
HETATM   25  H1  UNL     1      -5.873  -0.222  -1.748  1.00  0.00           H  
HETATM   26  H2  UNL     1      -7.467  -1.081  -1.453  1.00  0.00           H  
HETATM   27  H3  UNL     1      -7.049   0.389  -0.540  1.00  0.00           H  
HETATM   28  H4  UNL     1      -6.356  -2.394   0.011  1.00  0.00           H  
HETATM   29  H5  UNL     1      -6.390  -1.002   1.108  1.00  0.00           H  
HETATM   30  H6  UNL     1      -1.973  -0.426  -2.143  1.00  0.00           H  
HETATM   31  H7  UNL     1      -0.949  -1.596  -1.140  1.00  0.00           H  
HETATM   32  H8  UNL     1      -2.709  -1.911  -1.422  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.777  -1.577   1.046  1.00  0.00           H  
HETATM   34  H10 UNL     1      -2.435  -2.296   0.966  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.006  -1.460   2.989  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.350  -0.777   3.175  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.588   0.229   2.398  1.00  0.00           H  
HETATM   38  H14 UNL     1      -0.335   1.329  -2.070  1.00  0.00           H  
HETATM   39  H15 UNL     1       2.076   1.879  -2.144  1.00  0.00           H  
HETATM   40  H16 UNL     1       4.033   2.793  -0.999  1.00  0.00           H  
HETATM   41  H17 UNL     1       4.178   2.663   0.764  1.00  0.00           H  
HETATM   42  H18 UNL     1       4.633   0.839  -2.418  1.00  0.00           H  
HETATM   43  H19 UNL     1       6.053  -1.138  -2.635  1.00  0.00           H  
HETATM   44  H20 UNL     1       6.389  -1.361   1.580  1.00  0.00           H  
HETATM   45  H21 UNL     1       4.942   0.653   1.804  1.00  0.00           H  
HETATM   46  H22 UNL     1       2.310   1.606   2.061  1.00  0.00           H  
HETATM   47  H23 UNL     1      -0.072   1.060   2.163  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    8   10
CONECT    7   30   31   32
CONECT    8    9   33   34
CONECT    9   35   36   37
CONECT   10   11
CONECT   11   12   12   24
CONECT   12   13   38
CONECT   13   14   14   39
CONECT   14   15   23
CONECT   15   16   40   41
CONECT   16   17   17   22
CONECT   17   18   42
CONECT   18   19   19   43
CONECT   19   20   21
CONECT   21   22   22   44
CONECT   22   45
CONECT   23   24   24   46
CONECT   24   47
END

HMDB0248922
     RDKit          3D
Beclobrate
 47 48  0  0  0  0  0  0  0  0999 V2000
   -6.6282   -0.5443   -0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9986   -1.3294    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6041   -1.3700    0.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7827   -0.2629    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    0.8775    0.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918   -0.4104    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419   -1.1246   -1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8582   -1.3525    1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301   -0.8348    2.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    0.8518    0.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751    1.1560    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2657    1.3938   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    1.6994   -1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3753    1.7835   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8052    2.1144   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6681    0.9124   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932    0.3915   -1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7995   -0.7313   -1.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3054   -1.3674   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3318   -2.7958   -0.6864 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9868   -0.8552    0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847    0.2609    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336    1.5454    1.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684    1.2346    1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8732   -0.2218   -1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4666   -1.0805   -1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0491    0.3892   -0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3558   -2.3939    0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3897   -1.0019    1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9725   -0.4262   -2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490   -1.5957   -1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7090   -1.9114   -1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -1.5771    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4347   -2.2965    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0064   -1.4600    2.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500   -0.7775    3.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5884    0.2287    2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349    1.3286   -2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757    1.8792   -2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0327    2.7934   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1780    2.6630    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6328    0.8388   -2.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526   -1.1379   -2.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3888   -1.3612    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418    0.6535    1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102    1.6056    2.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    1.0602    2.1634 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
  6  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 14 23  1  0
 23 24  2  0
 24 11  1  0
 22 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 12 38  1  0
 13 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 18 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Beclobric acid	Generator
2-(4-((4-Chlorophenyl)methyl)phenoxy)-2-methylbutanoic acid ethyl ester	HMDB
Beclobrate, (+-)-isomer	HMDB

Chemical Formula

C₂₀H₂₃ClO₃

Average Molecular Weight

346.85

Monoisotopic Molecular Weight

346.1335723

IUPAC Name

ethyl 2-{4-[(4-chlorophenyl)methyl]phenoxy}-2-methylbutanoate

Traditional Name

beclobrate

CAS Registry Number

Not Available

SMILES

CCOC(=O)C(C)(CC)OC1=CC=C(CC2=CC=C(Cl)C=C2)C=C1

InChI Identifier

InChI=1S/C20H23ClO3/c1-4-20(3,19(22)23-5-2)24-18-12-8-16(9-13-18)14-15-6-10-17(21)11-7-15/h6-13H,4-5,14H2,1-3H3

InChI Key

YWQGBCXVCXMSLJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Phenoxyacetate
Phenoxy compound
Phenol ether
Alkyl aryl ether
Chlorobenzene
Fatty acid ester
Halobenzene
Aryl halide
Aryl chloride
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organochloride
Organohalogen compound
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organic oxide
Hydrocarbon derivative
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)

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	5.91	ALOGPS
logP	6.02	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	96.4 m³·mol⁻¹	ChemAxon
Polarizability	37.81 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	187.018	30932474
DeepCCS	[M-H]-	184.66	30932474
DeepCCS	[M-2H]-	218.797	30932474
DeepCCS	[M+Na]+	194.168	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Beclobrate	CCOC(=O)C(C)(CC)OC1=CC=C(CC2=CC=C(Cl)C=C2)C=C1	3351.7	Standard polar	33892256
Beclobrate	CCOC(=O)C(C)(CC)OC1=CC=C(CC2=CC=C(Cl)C=C2)C=C1	2439.0	Standard non polar	33892256
Beclobrate	CCOC(=O)C(C)(CC)OC1=CC=C(CC2=CC=C(Cl)C=C2)C=C1	2415.0	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 - Beclobrate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00vi-4191000000-3022a00d415a383e3325	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Beclobrate 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 - Beclobrate 10V, Negative-QTOF	splash10-014i-2079000000-cd01a7549312a02ba38c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beclobrate 20V, Negative-QTOF	splash10-01bc-5090000000-50740f553534b0af0a02	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beclobrate 40V, Negative-QTOF	splash10-0159-4390000000-7f0af9e1ec437583ab49	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beclobrate 10V, Positive-QTOF	splash10-00os-1092000000-92965f2fb2d92cc47e3b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beclobrate 20V, Positive-QTOF	splash10-0629-3290000000-448c09649ab6b3d7e97c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beclobrate 40V, Positive-QTOF	splash10-0lfs-2970000000-7981a1bee827330e77b5	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

46511

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

51348

PDB ID

Not Available

ChEBI ID

Not Available

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

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 Beclobrate (HMDB0248922)

MOL for HMDB0248922 (Beclobrate)

3D MOL for HMDB0248922 (Beclobrate)

3D SDF for HMDB0248922 (Beclobrate)

3D-SDF for HMDB0248922 (Beclobrate)

PDB for HMDB0248922 (Beclobrate)

3D PDB for HMDB0248922 (Beclobrate)

SMILES for HMDB0248922 (Beclobrate)

INCHI for HMDB0248922 (Beclobrate)

Structure for HMDB0248922 (Beclobrate)

3D Structure for HMDB0248922 (Beclobrate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra