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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:22:16 UTC

Update Date

2021-09-26 23:05:05 UTC

HMDB ID

HMDB0252478

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate

Description

Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate, also known as methyl-2,5-dimethyl-4-(2-(phenylmethyl)benzoyl)-1H-pyrrole-3-carboxylate or FPL-64176, 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 a small amount of articles have been published on Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1h-pyrrole-3-carboxylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate 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


  Mrv1652309112112222D          

 26 28  0  0  0  0            999 V2000
    0.7145   -2.8875    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
    0.0470   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -4.1974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -6.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -5.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -6.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -3.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -4.4945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -3.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -2.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675   -1.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522   -1.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653   -2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -2.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -3.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -3.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045   -3.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4892   -3.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6607   -2.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0476   -2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630   -2.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
M  END

HMDB0252478
     RDKit          3D
Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
 47 49  0  0  0  0  0  0  0  0999 V2000
    2.1709    4.5635   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940    3.2488   -0.2030 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721    2.0965   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537    2.3902   -0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4527    0.7748   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    0.4380   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566    1.4488   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -0.9117    0.0079 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6701   -1.4652    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497   -2.8942    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713   -0.4011    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246   -0.5057    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684    0.2342    1.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4957   -1.5014   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -2.0520   -1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570   -2.9814   -2.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9183   -3.3952   -1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4562   -2.8669   -0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -1.8957    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801   -1.3622    1.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183   -0.0794    1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394    0.9307    1.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976    2.1469    1.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4506    2.2919    0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5582    1.2765   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8928    0.0892   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    4.6036   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781    5.2012   -1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3548    5.0150    0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7687    0.9074   -0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5727    2.1781   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    1.8893    0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7762   -1.4628   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288   -3.3168    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850   -3.0275    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186   -3.4588   -0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -1.7501   -1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790   -3.4413   -3.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790   -4.1366   -2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358   -3.1486   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1458   -2.0896    1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2567    2.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4319    0.7819    2.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5933    2.9251    2.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9653    3.2558    0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1634    1.4520   -1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9308   -0.7387   -0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 11  5  1  0
 19 14  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
M  END


  Mrv1652309112112222D          

 26 28  0  0  0  0            999 V2000
    0.7145   -2.8875    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
    0.0470   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -4.1974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -6.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -5.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -6.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -3.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -4.4945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -3.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -2.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675   -1.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522   -1.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653   -2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -2.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -3.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -3.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045   -3.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4892   -3.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6607   -2.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0476   -2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630   -2.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252478

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=C(C)NC(C)=C1C(=O)C1=CC=CC=C1CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21NO3/c1-14-19(20(15(2)23-14)22(25)26-3)21(24)18-12-8-7-11-17(18)13-16-9-5-4-6-10-16/h4-12,23H,13H2,1-3H3

> <INCHI_KEY>
MDMWHKZANMNXTF-UHFFFAOYSA-N

> <FORMULA>
C22H21NO3

> <MOLECULAR_WEIGHT>
347.414

> <EXACT_MASS>
347.15214354

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.85471826706728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
5.006876603

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.410309652524887

> <JCHEM_PKA_STRONGEST_BASIC>
-6.89308206079703

> <JCHEM_POLAR_SURFACE_AREA>
59.160000000000004

> <JCHEM_REFRACTIVITY>
103.45420000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.46e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252478
     RDKit          3D
Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
 47 49  0  0  0  0  0  0  0  0999 V2000
    2.1709    4.5635   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940    3.2488   -0.2030 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721    2.0965   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537    2.3902   -0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4527    0.7748   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    0.4380   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566    1.4488   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -0.9117    0.0079 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6701   -1.4652    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497   -2.8942    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713   -0.4011    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246   -0.5057    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684    0.2342    1.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4957   -1.5014   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -2.0520   -1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570   -2.9814   -2.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9183   -3.3952   -1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4562   -2.8669   -0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -1.8957    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801   -1.3622    1.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183   -0.0794    1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394    0.9307    1.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976    2.1469    1.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4506    2.2919    0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5582    1.2765   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8928    0.0892   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    4.6036   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781    5.2012   -1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3548    5.0150    0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7687    0.9074   -0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5727    2.1781   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    1.8893    0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7762   -1.4628   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288   -3.3168    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850   -3.0275    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186   -3.4588   -0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -1.7501   -1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790   -3.4413   -3.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790   -4.1366   -2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358   -3.1486   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1458   -2.0896    1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2567    2.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4319    0.7819    2.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5933    2.9251    2.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9653    3.2558    0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1634    1.4520   -1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9308   -0.7387   -0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 11  5  1  0
 19 14  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 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       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.088  -7.835   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.564  -9.300   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.104  -9.300   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.580  -7.835   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.009 -10.546   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.342 -10.546   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.285 -11.953   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.873 -10.385   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.778 -11.631   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.377  -7.359   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.521  -8.390   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.697  -5.853   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.553  -4.822   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.873  -3.316   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.337  -2.840   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.482  -3.871   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.162  -5.377   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.306  -6.408   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.771  -5.932   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.915  -6.962   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.380  -6.486   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.700  -4.980   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.556  -3.949   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.091  -4.425   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10                                                            
CONECT   12    3   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0252478
HETATM    1  C1  UNL     1       2.171   4.564  -0.254  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.694   3.249  -0.203  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.872   2.096  -0.079  1.00  0.00           C  
HETATM    4  O2  UNL     1       0.654   2.390  -0.021  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.453   0.775  -0.023  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.771   0.438  -0.112  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.857   1.449  -0.313  1.00  0.00           C  
HETATM    8  N1  UNL     1       3.898  -0.912   0.008  1.00  0.00           N  
HETATM    9  C6  UNL     1       2.670  -1.465   0.172  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.350  -2.894   0.349  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.771  -0.401   0.154  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.325  -0.506   0.337  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.268   0.234   1.127  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.496  -1.501  -0.399  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.019  -2.052  -1.552  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.657  -2.981  -2.273  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.918  -3.395  -1.832  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.456  -2.867  -0.687  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.720  -1.896   0.043  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.380  -1.362   1.248  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.118  -0.079   1.042  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.039   0.931   1.940  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.698   2.147   1.778  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.451   2.292   0.641  1.00  0.00           C  
HETATM   25  C21 UNL     1      -4.558   1.277  -0.309  1.00  0.00           C  
HETATM   26  C22 UNL     1      -3.893   0.089  -0.109  1.00  0.00           C  
HETATM   27  H1  UNL     1       1.072   4.604  -0.410  1.00  0.00           H  
HETATM   28  H2  UNL     1       2.678   5.201  -1.025  1.00  0.00           H  
HETATM   29  H3  UNL     1       2.355   5.015   0.739  1.00  0.00           H  
HETATM   30  H4  UNL     1       5.769   0.907  -0.726  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.573   2.178  -1.091  1.00  0.00           H  
HETATM   32  H6  UNL     1       5.112   1.889   0.656  1.00  0.00           H  
HETATM   33  H7  UNL     1       4.776  -1.463  -0.015  1.00  0.00           H  
HETATM   34  H8  UNL     1       3.129  -3.317   1.046  1.00  0.00           H  
HETATM   35  H9  UNL     1       1.385  -3.027   0.883  1.00  0.00           H  
HETATM   36  H10 UNL     1       2.419  -3.459  -0.603  1.00  0.00           H  
HETATM   37  H11 UNL     1       1.002  -1.750  -1.922  1.00  0.00           H  
HETATM   38  H12 UNL     1      -0.279  -3.441  -3.185  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.479  -4.137  -2.373  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.436  -3.149  -0.294  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.146  -2.090   1.618  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.695  -1.257   2.136  1.00  0.00           H  
HETATM   43  H17 UNL     1      -2.432   0.782   2.839  1.00  0.00           H  
HETATM   44  H18 UNL     1      -3.593   2.925   2.552  1.00  0.00           H  
HETATM   45  H19 UNL     1      -4.965   3.256   0.512  1.00  0.00           H  
HETATM   46  H20 UNL     1      -5.163   1.452  -1.193  1.00  0.00           H  
HETATM   47  H21 UNL     1      -3.931  -0.739  -0.817  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   11
CONECT    6    7    8
CONECT    7   30   31   32
CONECT    8    9   33
CONECT    9   10   11   11
CONECT   10   34   35   36
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   15   19
CONECT   15   16   37
CONECT   16   17   17   38
CONECT   17   18   39
CONECT   18   19   19   40
CONECT   19   20
CONECT   20   21   41   42
CONECT   21   22   22   26
CONECT   22   23   43
CONECT   23   24   24   44
CONECT   24   25   45
CONECT   25   26   26   46
CONECT   26   47
END

HMDB0252478
     RDKit          3D
Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
 47 49  0  0  0  0  0  0  0  0999 V2000
    2.1709    4.5635   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940    3.2488   -0.2030 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721    2.0965   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537    2.3902   -0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4527    0.7748   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    0.4380   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566    1.4488   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -0.9117    0.0079 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6701   -1.4652    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497   -2.8942    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713   -0.4011    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246   -0.5057    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684    0.2342    1.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4957   -1.5014   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -2.0520   -1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570   -2.9814   -2.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9183   -3.3952   -1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4562   -2.8669   -0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -1.8957    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801   -1.3622    1.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183   -0.0794    1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394    0.9307    1.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976    2.1469    1.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4506    2.2919    0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5582    1.2765   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8928    0.0892   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    4.6036   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781    5.2012   -1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3548    5.0150    0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7687    0.9074   -0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5727    2.1781   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    1.8893    0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7762   -1.4628   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288   -3.3168    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850   -3.0275    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186   -3.4588   -0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -1.7501   -1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790   -3.4413   -3.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790   -4.1366   -2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358   -3.1486   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1458   -2.0896    1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2567    2.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4319    0.7819    2.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5933    2.9251    2.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9653    3.2558    0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1634    1.4520   -1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9308   -0.7387   -0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 11  5  1  0
 19 14  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(2-Benzyl-benzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid methyl ester	ChEBI
FPL-64176	ChEBI
FPL64176	ChEBI
Methyl-2,5-dimethyl-4-(2-(phenylmethyl)benzoyl)-1H-pyrrole-3-carboxylate	ChEBI
4-(2-Benzyl-benzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate methyl ester	Generator
Methyl-2,5-dimethyl-4-(2-(phenylmethyl)benzoyl)-1H-pyrrole-3-carboxylic acid	Generator
Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid	Generator
Methyl 2,5-dimethyl-4-(2-(phenylmethyl)benzoyl)-1H-pyrrole-3-carboxylate	MeSH

Chemical Formula

C₂₂H₂₁NO₃

Average Molecular Weight

347.414

Monoisotopic Molecular Weight

347.15214354

IUPAC Name

methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate

Traditional Name

methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(C)NC(C)=C1C(=O)C1=CC=CC=C1CC1=CC=CC=C1

InChI Identifier

InChI=1S/C22H21NO3/c1-14-19(20(15(2)23-14)22(25)26-3)21(24)18-12-8-7-11-17(18)13-16-9-5-4-6-10-16/h4-12,23H,13H2,1-3H3

InChI Key

MDMWHKZANMNXTF-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
Aryl-phenylketone
Benzoyl
Pyrrole-3-carboxylic acid or derivatives
Aryl ketone
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Vinylogous amide
Methyl ester
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

carboxylic ester (CHEBI:249982 )
pyrroles (CHEBI:249982 )

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	4.44	ALOGPS
logP	5.01	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	11.41	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59.16 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	103.45 m³·mol⁻¹	ChemAxon
Polarizability	37.85 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	188.332	30932474
DeepCCS	[M-H]-	185.975	30932474
DeepCCS	[M-2H]-	220.113	30932474
DeepCCS	[M+Na]+	195.341	30932474
AllCCS	[M+H]+	185.1	32859911
AllCCS	[M+H-H2O]+	181.8	32859911
AllCCS	[M+NH4]+	188.1	32859911
AllCCS	[M+Na]+	189.0	32859911
AllCCS	[M-H]-	186.7	32859911
AllCCS	[M+Na-2H]-	186.1	32859911
AllCCS	[M+HCOO]-	185.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate	COC(=O)C1=C(C)NC(C)=C1C(=O)C1=CC=CC=C1CC1=CC=CC=C1	3677.1	Standard polar	33892256
Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate	COC(=O)C1=C(C)NC(C)=C1C(=O)C1=CC=CC=C1CC1=CC=CC=C1	2609.8	Standard non polar	33892256
Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate	COC(=O)C1=C(C)NC(C)=C1C(=O)C1=CC=CC=C1CC1=CC=CC=C1	2962.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate,1TMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C1C(=O)C1=CC=CC=C1CC1=CC=CC=C1	2758.2	Semi standard non polar	33892256
Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate,1TMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C1C(=O)C1=CC=CC=C1CC1=CC=CC=C1	2683.8	Standard non polar	33892256
Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate,1TMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C1C(=O)C1=CC=CC=C1CC1=CC=CC=C1	3507.2	Standard polar	33892256
Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate,1TBDMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C1C(=O)C1=CC=CC=C1CC1=CC=CC=C1	2946.8	Semi standard non polar	33892256
Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate,1TBDMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C1C(=O)C1=CC=CC=C1CC1=CC=CC=C1	2899.5	Standard non polar	33892256
Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate,1TBDMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C1C(=O)C1=CC=CC=C1CC1=CC=CC=C1	3535.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-2936000000-3ad2231f9c07295bf311	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate 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 - Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate 10V, Positive-QTOF	splash10-014j-0009000000-32d760639c17e29cc53e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate 20V, Positive-QTOF	splash10-014j-1937000000-e769b6b8cad238fcb07f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate 40V, Positive-QTOF	splash10-0007-5911000000-e434c4bcde3030759765	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate 10V, Negative-QTOF	splash10-0002-0009000000-0dc03626f9e1448fb55b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate 20V, Negative-QTOF	splash10-000b-2369000000-d9be60889ebc7e46cb27	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate 40V, Negative-QTOF	splash10-0296-3890000000-b61629bdcabb71b6838b	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

3305

KEGG Compound ID

C13759

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3423

PDB ID

Not Available

ChEBI ID

249982

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 Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate (HMDB0252478)

MOL for HMDB0252478 (Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate)

3D MOL for HMDB0252478 (Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate)

3D SDF for HMDB0252478 (Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate)

3D-SDF for HMDB0252478 (Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate)

PDB for HMDB0252478 (Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate)

3D PDB for HMDB0252478 (Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate)

SMILES for HMDB0252478 (Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate)

INCHI for HMDB0252478 (Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate)

Structure for HMDB0252478 (Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate)

3D Structure for HMDB0252478 (Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra