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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:24:17 UTC

Update Date

2022-11-23 21:48:33 UTC

HMDB ID

HMDB0248940

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benalaxyl

Description

BENALAXYL belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Based on a literature review a significant number of articles have been published on BENALAXYL. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benalaxyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benalaxyl 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

HMDB0248940
     RDKit          3D
BENALAXYL
 47 48  0  0  0  0  0  0  0  0999 V2000
   -2.5047    3.5639   -2.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7686    2.3455   -2.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478    1.8391   -1.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832    2.4222   -0.3112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3975    0.5218   -1.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920   -0.1727   -2.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880   -0.2515   -0.3377 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097   -0.0860    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -0.7803    1.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    0.8710    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8381    0.8630    1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    1.7759    2.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    1.7835    3.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7985    0.8881    3.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357   -0.0270    2.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8859   -0.0501    1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645   -1.2520   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9080   -2.5714   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613   -2.7265   -0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -3.5950   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0642   -3.4506    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4699   -2.1548    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119   -1.0584    0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1071    0.2883    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988    3.6718   -3.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651    4.4165   -2.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937    3.5898   -1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497    1.0260   -1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479    0.4178   -3.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1950   -0.2524   -3.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091   -1.1867   -2.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224    0.6197   -0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733    1.9207    0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    2.5174    2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7008    2.4995    4.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5575    0.8975    4.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6616   -0.7568    2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263   -0.7662    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795   -3.4046   -1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687   -1.8348   -1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969   -3.3477   -0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152   -4.6137   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995   -4.3143    0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4511   -1.9539    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794    0.8368    1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4523    0.8932   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709    0.1384    1.3197 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  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 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  2  0
  7 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 16 11  1  0
 23 17  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  6 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
M  END

  Mrv1572004191602152D          

 24 25  0  0  0  0            999 V2000
    1.6204    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 14  1  1  0  0  0  0
 14  9  1  0  0  0  0
 15  2  1  0  0  0  0
 15 10  2  0  0  0  0
 16  3  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 16  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 18  2  0  0  0  0
 23 20  2  0  0  0  0
 24  4  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248940

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C(C)N(C(=O)CC1=CC=CC=C1)C1=C(C)C=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3

> <INCHI_KEY>
CJPQIRJHIZUAQP-UHFFFAOYSA-N

> <FORMULA>
C20H23NO3

> <MOLECULAR_WEIGHT>
325.408

> <EXACT_MASS>
325.167793605

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.83528180435469

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[N-(2,6-dimethylphenyl)-2-phenylacetamido]propanoate

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
4.128846457000002

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7465964139694665

> <JCHEM_POLAR_SURFACE_AREA>
46.61

> <JCHEM_REFRACTIVITY>
94.18879999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
galben

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248940
     RDKit          3D
BENALAXYL
 47 48  0  0  0  0  0  0  0  0999 V2000
   -2.5047    3.5639   -2.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7686    2.3455   -2.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478    1.8391   -1.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832    2.4222   -0.3112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3975    0.5218   -1.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920   -0.1727   -2.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880   -0.2515   -0.3377 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097   -0.0860    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -0.7803    1.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    0.8710    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8381    0.8630    1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    1.7759    2.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    1.7835    3.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7985    0.8881    3.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357   -0.0270    2.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8859   -0.0501    1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645   -1.2520   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9080   -2.5714   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613   -2.7265   -0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -3.5950   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0642   -3.4506    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4699   -2.1548    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119   -1.0584    0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1071    0.2883    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988    3.6718   -3.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651    4.4165   -2.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937    3.5898   -1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497    1.0260   -1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479    0.4178   -3.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1950   -0.2524   -3.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091   -1.1867   -2.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224    0.6197   -0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733    1.9207    0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    2.5174    2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7008    2.4995    4.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5575    0.8975    4.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6616   -0.7568    2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263   -0.7662    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795   -3.4046   -1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687   -1.8348   -1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969   -3.3477   -0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152   -4.6137   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995   -4.3143    0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4511   -1.9539    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794    0.8368    1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4523    0.8932   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709    0.1384    1.3197 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  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 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  2  0
  7 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 16 11  1  0
 23 17  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  6 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       3.025   2.874   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.645   5.541   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.415   4.207   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.725   2.874   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.795  -3.795   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -3.795   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.025  -2.461   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.795   6.875   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.025   5.541   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   6.875   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.105  -2.461   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.795  -1.127   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.105   0.206   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.795   4.207   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.105   5.541   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.645   2.874   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -1.127   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   4.207   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.415   1.540   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       6.105   2.874   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0       3.795   1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       7.645   0.206   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.955   1.540   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4   24                                                            
CONECT    5    6    7                                                       
CONECT    6    5   11                                                       
CONECT    7    5   12                                                       
CONECT    8    9   10                                                       
CONECT    9    8   14                                                       
CONECT   10    8   15                                                       
CONECT   11    6   17                                                       
CONECT   12    7   17                                                       
CONECT   13   17   18                                                       
CONECT   14    1    9   19                                                  
CONECT   15    2   10   19                                                  
CONECT   16    3   20   21                                                  
CONECT   17   11   12   13                                                  
CONECT   18   13   21   22                                                  
CONECT   19   14   15   21                                                  
CONECT   20   16   23   24                                                  
CONECT   21   16   18   19                                                  
CONECT   22   18                                                            
CONECT   23   20                                                            
CONECT   24    4   20                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0248940
HETATM    1  C1  UNL     1      -2.505   3.564  -2.515  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.769   2.346  -2.509  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.148   1.839  -1.407  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.183   2.422  -0.311  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.398   0.522  -1.554  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.692  -0.173  -2.809  1.00  0.00           C  
HETATM    7  N1  UNL     1      -0.388  -0.252  -0.338  1.00  0.00           N  
HETATM    8  C5  UNL     1       0.710  -0.086   0.532  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.756  -0.780   1.564  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.785   0.871   0.251  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.838   0.863   1.320  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.776   1.776   2.350  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.739   1.783   3.338  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.798   0.888   3.346  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.836  -0.027   2.289  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.886  -0.050   1.295  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.365  -1.252  -0.078  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.908  -2.571  -0.372  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.461  -2.726  -0.860  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.786  -3.595  -0.156  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.064  -3.451   0.318  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.470  -2.155   0.593  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.612  -1.058   0.392  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.107   0.288   0.734  1.00  0.00           C  
HETATM   25  H1  UNL     1      -3.099   3.672  -3.426  1.00  0.00           H  
HETATM   26  H2  UNL     1      -1.765   4.416  -2.468  1.00  0.00           H  
HETATM   27  H3  UNL     1      -3.094   3.590  -1.585  1.00  0.00           H  
HETATM   28  H4  UNL     1       0.650   1.026  -1.683  1.00  0.00           H  
HETATM   29  H5  UNL     1      -1.448   0.418  -3.403  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.195  -0.252  -3.506  1.00  0.00           H  
HETATM   31  H7  UNL     1      -1.109  -1.187  -2.735  1.00  0.00           H  
HETATM   32  H8  UNL     1       2.322   0.620  -0.715  1.00  0.00           H  
HETATM   33  H9  UNL     1       1.473   1.921   0.138  1.00  0.00           H  
HETATM   34  H10 UNL     1       1.959   2.517   2.408  1.00  0.00           H  
HETATM   35  H11 UNL     1       3.701   2.499   4.153  1.00  0.00           H  
HETATM   36  H12 UNL     1       5.558   0.897   4.127  1.00  0.00           H  
HETATM   37  H13 UNL     1       5.662  -0.757   2.257  1.00  0.00           H  
HETATM   38  H14 UNL     1       3.926  -0.766   0.484  1.00  0.00           H  
HETATM   39  H15 UNL     1       0.380  -3.405  -1.769  1.00  0.00           H  
HETATM   40  H16 UNL     1       0.969  -1.835  -1.214  1.00  0.00           H  
HETATM   41  H17 UNL     1       1.097  -3.348  -0.175  1.00  0.00           H  
HETATM   42  H18 UNL     1      -1.415  -4.614  -0.389  1.00  0.00           H  
HETATM   43  H19 UNL     1      -3.700  -4.314   0.462  1.00  0.00           H  
HETATM   44  H20 UNL     1      -4.451  -1.954   0.963  1.00  0.00           H  
HETATM   45  H21 UNL     1      -2.479   0.837   1.468  1.00  0.00           H  
HETATM   46  H22 UNL     1      -3.452   0.893  -0.125  1.00  0.00           H  
HETATM   47  H23 UNL     1      -4.071   0.138   1.320  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    7   28
CONECT    6   29   30   31
CONECT    7    8   17
CONECT    8    9    9   10
CONECT   10   11   32   33
CONECT   11   12   12   16
CONECT   12   13   34
CONECT   13   14   14   35
CONECT   14   15   36
CONECT   15   16   16   37
CONECT   16   38
CONECT   17   18   18   23
CONECT   18   19   20
CONECT   19   39   40   41
CONECT   20   21   21   42
CONECT   21   22   43
CONECT   22   23   23   44
CONECT   23   24
CONECT   24   45   46   47
END

HMDB0248940
     RDKit          3D
BENALAXYL
 47 48  0  0  0  0  0  0  0  0999 V2000
   -2.5047    3.5639   -2.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7686    2.3455   -2.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478    1.8391   -1.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832    2.4222   -0.3112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3975    0.5218   -1.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920   -0.1727   -2.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880   -0.2515   -0.3377 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097   -0.0860    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -0.7803    1.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    0.8710    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8381    0.8630    1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    1.7759    2.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    1.7835    3.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7985    0.8881    3.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357   -0.0270    2.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8859   -0.0501    1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645   -1.2520   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9080   -2.5714   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613   -2.7265   -0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -3.5950   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0642   -3.4506    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4699   -2.1548    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119   -1.0584    0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1071    0.2883    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988    3.6718   -3.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651    4.4165   -2.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937    3.5898   -1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497    1.0260   -1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479    0.4178   -3.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1950   -0.2524   -3.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091   -1.1867   -2.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224    0.6197   -0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733    1.9207    0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    2.5174    2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7008    2.4995    4.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5575    0.8975    4.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6616   -0.7568    2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263   -0.7662    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795   -3.4046   -1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687   -1.8348   -1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969   -3.3477   -0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152   -4.6137   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995   -4.3143    0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4511   -1.9539    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794    0.8368    1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4523    0.8932   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709    0.1384    1.3197 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  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 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  2  0
  7 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 16 11  1  0
 23 17  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  6 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninic acid	HMDB
Benalaxyl, (D)-isomer	HMDB
Benalaxyl, (L)-isomer	HMDB
Methyl N-phenylacetyl-N-2,6-xylylalaninate	HMDB
Methyl 2-[N-(2,6-dimethylphenyl)-2-phenylacetamido]propanoic acid	HMDB
Benalaxyl	MeSH

Chemical Formula

C₂₀H₂₃NO₃

Average Molecular Weight

325.408

Monoisotopic Molecular Weight

325.167793605

IUPAC Name

methyl 2-[N-(2,6-dimethylphenyl)-2-phenylacetamido]propanoate

Traditional Name

galben

CAS Registry Number

Not Available

SMILES

COC(=O)C(C)N(C(=O)CC1=CC=CC=C1)C1=C(C)C=CC=C1C

InChI Identifier

InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3

InChI Key

CJPQIRJHIZUAQP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
Alanine or derivatives
Phenylacetamide
Anilide
M-xylene
Xylene
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Methyl ester
Carboxylic acid ester
Carboxamide group
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

methyl ester (CHEBI:82777 )
aromatic amide (CHEBI:82777 )
alanine derivative (CHEBI:82777 )
carboxamide (CHEBI:82777 )
Amide fungicides (C10929 )

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	3.12	ALOGPS
logP	4.13	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	46.61 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	94.19 m³·mol⁻¹	ChemAxon
Polarizability	34.84 Å³	ChemAxon
Number of Rings	2	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]+	178.298	30932474
DeepCCS	[M-H]-	175.94	30932474
DeepCCS	[M-2H]-	210.1	30932474
DeepCCS	[M+Na]+	185.328	30932474
AllCCS	[M+H]+	179.3	32859911
AllCCS	[M+H-H2O]+	176.1	32859911
AllCCS	[M+NH4]+	182.3	32859911
AllCCS	[M+Na]+	183.1	32859911
AllCCS	[M-H]-	183.7	32859911
AllCCS	[M+Na-2H]-	183.6	32859911
AllCCS	[M+HCOO]-	183.6	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Benalaxyl GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-6590000000-449d8bc3cbf06f22ca8a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benalaxyl GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benalaxyl 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benalaxyl 15V, Positive-QTOF	splash10-052f-0190000000-c6f2710e278602e05510	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benalaxyl 30V, Positive-QTOF	splash10-0002-2930000000-ae6ed54d832f682bb4da	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benalaxyl 60V, Positive-QTOF	splash10-006y-6900000000-137a181209f2c9225b8f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benalaxyl 30V, Positive-QTOF	splash10-0002-2940000000-d83d6a2942ae5b4ab03f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benalaxyl 45V, Positive-QTOF	splash10-0005-4900000000-b800b9f59b21fce5c3b1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benalaxyl 45V, Positive-QTOF	splash10-0005-4900000000-3da8ff6adeeaf773847d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benalaxyl 15V, Positive-QTOF	splash10-052f-0190000000-d3b396efa54656af9720	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benalaxyl 90V, Positive-QTOF	splash10-0006-9700000000-767a3ca211e0e7628f4f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benalaxyl 75V, Positive-QTOF	splash10-0007-8900000000-39ec7bbaa5e1d4bcc091	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benalaxyl 35V, Positive-QTOF	splash10-0006-0090000000-cd5877bd0a0a05c2a508	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benalaxyl 90V, Positive-QTOF	splash10-0006-7900000000-1a9a5e75896316041d12	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benalaxyl 35V, Positive-QTOF	splash10-0005-3961000000-3393871074125725c368	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benalaxyl 15V, Positive-QTOF	splash10-052f-0192000000-3ef6a950c6e15395e17a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benalaxyl 75V, Positive-QTOF	splash10-006y-6900000000-ffcb31dd5fc9239c47dc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benalaxyl 60V, Positive-QTOF	splash10-006w-4900000000-67e3fc5482e1f30418c5	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benalaxyl 10V, Positive-QTOF	splash10-004i-1279000000-ecfd773704c2dc87e2bb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benalaxyl 20V, Positive-QTOF	splash10-00mo-9762000000-c2919b8688de41c42139	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benalaxyl 40V, Positive-QTOF	splash10-0007-7900000000-65619507ba26f3afb6c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benalaxyl 10V, Negative-QTOF	splash10-00di-0059000000-d8a039ccbb08df764475	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benalaxyl 20V, Negative-QTOF	splash10-05fu-2494000000-cb22e38c1fe6e86cdbd4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benalaxyl 40V, Negative-QTOF	splash10-062i-7920000000-f9aa400537fb31c61816	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benalaxyl 10V, Positive-QTOF	splash10-016s-1594000000-93960646cbf67fd6b7ea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benalaxyl 20V, Positive-QTOF	splash10-0002-0920000000-4d0e032401d732264480	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benalaxyl 40V, Positive-QTOF	splash10-0007-6900000000-4afbadef12133b4e62c9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benalaxyl 10V, Negative-QTOF	splash10-00di-0977000000-de6e2d3c40abbd4675f4	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

46525

KEGG Compound ID

C10929

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

51369

PDB ID

Not Available

ChEBI ID

82777

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 Benalaxyl (HMDB0248940)

MOL for HMDB0248940 (Benalaxyl)

3D MOL for HMDB0248940 (Benalaxyl)

3D SDF for HMDB0248940 (Benalaxyl)

3D-SDF for HMDB0248940 (Benalaxyl)

PDB for HMDB0248940 (Benalaxyl)

3D PDB for HMDB0248940 (Benalaxyl)

SMILES for HMDB0248940 (Benalaxyl)

INCHI for HMDB0248940 (Benalaxyl)

Structure for HMDB0248940 (Benalaxyl)

3D Structure for HMDB0248940 (Benalaxyl)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra