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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:31:29 UTC

Update Date

2021-09-26 22:59:38 UTC

HMDB ID

HMDB0249040

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzoyl L-arginine methyl ester

Description

Benzoyl L-arginine methyl ester belongs to the class of organic compounds known as hippuric acids and derivatives. Hippuric acids and derivatives are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine. Based on a literature review a significant number of articles have been published on Benzoyl L-arginine methyl ester. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzoyl l-arginine methyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzoyl L-arginine methyl ester 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

HMDB0249040
     RDKit          3D
Benzoyl L-arginine methyl ester
 41 41  0  0  0  0  0  0  0  0999 V2000
    0.3497   -3.4577   -2.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803   -2.6337   -1.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5506   -1.8522   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -1.9358   -1.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341   -0.9853    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665    0.0340    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919   -0.6162    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364    0.3964    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523   -0.3817    0.2972 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5058    0.1542    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5628    1.5666    0.0222 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6524   -0.6611   -0.0210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7306   -0.3415    0.8707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3516    0.4464   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341    0.6527   -1.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6421    1.0674    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3852    1.5441   -0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6039    2.1411   -0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0791    2.2601    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3500    1.7907    1.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1089    1.1838    1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027   -3.1030   -2.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403   -3.3798   -2.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6005   -4.5155   -1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265   -1.6600    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442    0.6782   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064    0.7589    1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743   -1.1430   -0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815   -1.2646    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0775    1.0513   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948    0.9861    1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991    2.1085    0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5683    2.0506   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5629   -1.6769   -0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5865   -0.1889    0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1888   -0.4882    1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0146    1.4525   -1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2138    2.5263   -1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0442    2.7341    0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6923    1.8686    2.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669    0.8328    2.2843 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
M  END

  Mrv1652309112105312D          

 21 21  0  0  0  0            999 V2000
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   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
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249040

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C(CCCN=C(N)N)NC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N4O3/c1-21-13(20)11(8-5-9-17-14(15)16)18-12(19)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3,(H,18,19)(H4,15,16,17)

> <INCHI_KEY>
KAOMIKSYDXLMCD-UHFFFAOYSA-N

> <FORMULA>
C14H20N4O3

> <MOLECULAR_WEIGHT>
292.339

> <EXACT_MASS>
292.15354052

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.336176775282354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 5-[(diaminomethylidene)amino]-2-(phenylformamido)pentanoate

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
0.27603034533333304

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.025855669057222

> <JCHEM_PKA_STRONGEST_BASIC>
11.26131501531047

> <JCHEM_POLAR_SURFACE_AREA>
119.79999999999998

> <JCHEM_REFRACTIVITY>
78.5137

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 5-[(diaminomethylidene)amino]-2-(phenylformamido)pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249040
     RDKit          3D
Benzoyl L-arginine methyl ester
 41 41  0  0  0  0  0  0  0  0999 V2000
    0.3497   -3.4577   -2.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803   -2.6337   -1.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5506   -1.8522   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -1.9358   -1.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341   -0.9853    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665    0.0340    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919   -0.6162    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364    0.3964    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523   -0.3817    0.2972 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5058    0.1542    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5628    1.5666    0.0222 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6524   -0.6611   -0.0210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7306   -0.3415    0.8707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3516    0.4464   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341    0.6527   -1.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6421    1.0674    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3852    1.5441   -0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6039    2.1411   -0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0791    2.2601    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3500    1.7907    1.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1089    1.1838    1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027   -3.1030   -2.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403   -3.3798   -2.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6005   -4.5155   -1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265   -1.6600    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442    0.6782   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064    0.7589    1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743   -1.1430   -0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815   -1.2646    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0775    1.0513   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948    0.9861    1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991    2.1085    0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5683    2.0506   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5629   -1.6769   -0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5865   -0.1889    0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1888   -0.4882    1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0146    1.4525   -1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2138    2.5263   -1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0442    2.7341    0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6923    1.8686    2.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669    0.8328    2.2843 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  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       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       8.002  -7.700   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    5   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0249040
HETATM    1  C1  UNL     1       0.350  -3.458  -2.157  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.480  -2.634  -1.020  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.551  -1.852  -0.539  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.639  -1.936  -1.210  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.434  -0.985   0.649  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.666   0.034   0.597  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.992  -0.616   0.460  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.136   0.396   0.433  1.00  0.00           C  
HETATM    9  N1  UNL     1       4.352  -0.382   0.297  1.00  0.00           N  
HETATM   10  C7  UNL     1       5.506   0.154   0.103  1.00  0.00           C  
HETATM   11  N2  UNL     1       5.563   1.567   0.022  1.00  0.00           N  
HETATM   12  N3  UNL     1       6.652  -0.661  -0.021  1.00  0.00           N  
HETATM   13  N4  UNL     1      -1.731  -0.341   0.871  1.00  0.00           N  
HETATM   14  C8  UNL     1      -2.352   0.446  -0.113  1.00  0.00           C  
HETATM   15  O3  UNL     1      -1.834   0.653  -1.251  1.00  0.00           O  
HETATM   16  C9  UNL     1      -3.642   1.067   0.145  1.00  0.00           C  
HETATM   17  C10 UNL     1      -4.385   1.544  -0.927  1.00  0.00           C  
HETATM   18  C11 UNL     1      -5.604   2.141  -0.721  1.00  0.00           C  
HETATM   19  C12 UNL     1      -6.079   2.260   0.567  1.00  0.00           C  
HETATM   20  C13 UNL     1      -5.350   1.791   1.638  1.00  0.00           C  
HETATM   21  C14 UNL     1      -4.109   1.184   1.417  1.00  0.00           C  
HETATM   22  H1  UNL     1       1.103  -3.103  -2.905  1.00  0.00           H  
HETATM   23  H2  UNL     1      -0.640  -3.380  -2.636  1.00  0.00           H  
HETATM   24  H3  UNL     1       0.601  -4.515  -1.904  1.00  0.00           H  
HETATM   25  H4  UNL     1      -0.227  -1.660   1.515  1.00  0.00           H  
HETATM   26  H5  UNL     1       0.444   0.678  -0.310  1.00  0.00           H  
HETATM   27  H6  UNL     1       0.606   0.759   1.440  1.00  0.00           H  
HETATM   28  H7  UNL     1       2.074  -1.143  -0.515  1.00  0.00           H  
HETATM   29  H8  UNL     1       2.181  -1.265   1.338  1.00  0.00           H  
HETATM   30  H9  UNL     1       3.077   1.051  -0.462  1.00  0.00           H  
HETATM   31  H10 UNL     1       3.195   0.986   1.356  1.00  0.00           H  
HETATM   32  H11 UNL     1       5.599   2.108   0.905  1.00  0.00           H  
HETATM   33  H12 UNL     1       5.568   2.051  -0.894  1.00  0.00           H  
HETATM   34  H13 UNL     1       6.563  -1.677  -0.180  1.00  0.00           H  
HETATM   35  H14 UNL     1       7.587  -0.189   0.055  1.00  0.00           H  
HETATM   36  H15 UNL     1      -2.189  -0.488   1.790  1.00  0.00           H  
HETATM   37  H16 UNL     1      -4.015   1.453  -1.946  1.00  0.00           H  
HETATM   38  H17 UNL     1      -6.214   2.526  -1.538  1.00  0.00           H  
HETATM   39  H18 UNL     1      -7.044   2.734   0.717  1.00  0.00           H  
HETATM   40  H19 UNL     1      -5.692   1.869   2.650  1.00  0.00           H  
HETATM   41  H20 UNL     1      -3.567   0.833   2.284  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   13   25
CONECT    6    7   26   27
CONECT    7    8   28   29
CONECT    8    9   30   31
CONECT    9   10   10
CONECT   10   11   12
CONECT   11   32   33
CONECT   12   34   35
CONECT   13   14   36
CONECT   14   15   15   16
CONECT   16   17   17   21
CONECT   17   18   37
CONECT   18   19   19   38
CONECT   19   20   39
CONECT   20   21   21   40
CONECT   21   41
END

HMDB0249040
     RDKit          3D
Benzoyl L-arginine methyl ester
 41 41  0  0  0  0  0  0  0  0999 V2000
    0.3497   -3.4577   -2.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803   -2.6337   -1.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5506   -1.8522   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -1.9358   -1.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341   -0.9853    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665    0.0340    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919   -0.6162    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364    0.3964    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523   -0.3817    0.2972 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5058    0.1542    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5628    1.5666    0.0222 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6524   -0.6611   -0.0210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7306   -0.3415    0.8707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3516    0.4464   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341    0.6527   -1.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6421    1.0674    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3852    1.5441   -0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6039    2.1411   -0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0791    2.2601    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3500    1.7907    1.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1089    1.1838    1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027   -3.1030   -2.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403   -3.3798   -2.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6005   -4.5155   -1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265   -1.6600    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442    0.6782   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064    0.7589    1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743   -1.1430   -0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815   -1.2646    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0775    1.0513   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948    0.9861    1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991    2.1085    0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5683    2.0506   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5629   -1.6769   -0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5865   -0.1889    0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1888   -0.4882    1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0146    1.4525   -1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2138    2.5263   -1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0442    2.7341    0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6923    1.8686    2.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669    0.8328    2.2843 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₂₀N₄O₃

Average Molecular Weight

292.339

Monoisotopic Molecular Weight

292.15354052

IUPAC Name

methyl 5-[(diaminomethylidene)amino]-2-(phenylformamido)pentanoate

Traditional Name

methyl 5-[(diaminomethylidene)amino]-2-(phenylformamido)pentanoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(CCCN=C(N)N)NC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C14H20N4O3/c1-21-13(20)11(8-5-9-17-14(15)16)18-12(19)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3,(H,18,19)(H4,15,16,17)

InChI Key

KAOMIKSYDXLMCD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hippuric acids and derivatives. Hippuric acids and derivatives are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hippuric acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid ester
Hippuric acid or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Benzoyl
Fatty acid ester
Fatty acyl
Methyl ester
Carboxamide group
Carboxylic acid ester
Guanidine
Secondary carboxylic acid amide
Carboxylic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Monocarboxylic acid or derivatives
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.05	ALOGPS
logP	0.28	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	15.03	ChemAxon
pKa (Strongest Basic)	11.26	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	119.8 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	78.51 m³·mol⁻¹	ChemAxon
Polarizability	31.34 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	170.262	30932474
DeepCCS	[M-H]-	167.905	30932474
DeepCCS	[M-2H]-	200.791	30932474
DeepCCS	[M+Na]+	176.356	30932474
AllCCS	[M+H]+	168.0	32859911
AllCCS	[M+H-H2O]+	164.9	32859911
AllCCS	[M+NH4]+	170.8	32859911
AllCCS	[M+Na]+	171.6	32859911
AllCCS	[M-H]-	168.8	32859911
AllCCS	[M+Na-2H]-	169.2	32859911
AllCCS	[M+HCOO]-	169.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzoyl L-arginine methyl ester	COC(=O)C(CCCN=C(N)N)NC(=O)C1=CC=CC=C1	3398.5	Standard polar	33892256
Benzoyl L-arginine methyl ester	COC(=O)C(CCCN=C(N)N)NC(=O)C1=CC=CC=C1	2327.3	Standard non polar	33892256
Benzoyl L-arginine methyl ester	COC(=O)C(CCCN=C(N)N)NC(=O)C1=CC=CC=C1	2793.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Benzoyl L-arginine methyl ester,1TMS,isomer #1	COC(=O)C(CCCN=C(N)N[Si](C)(C)C)NC(=O)C1=CC=CC=C1	2679.0	Semi standard non polar	33892256
Benzoyl L-arginine methyl ester,1TMS,isomer #1	COC(=O)C(CCCN=C(N)N[Si](C)(C)C)NC(=O)C1=CC=CC=C1	2410.4	Standard non polar	33892256
Benzoyl L-arginine methyl ester,1TMS,isomer #1	COC(=O)C(CCCN=C(N)N[Si](C)(C)C)NC(=O)C1=CC=CC=C1	4427.6	Standard polar	33892256
Benzoyl L-arginine methyl ester,1TMS,isomer #2	COC(=O)C(CCCN=C(N)N)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2539.1	Semi standard non polar	33892256
Benzoyl L-arginine methyl ester,1TMS,isomer #2	COC(=O)C(CCCN=C(N)N)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2361.7	Standard non polar	33892256
Benzoyl L-arginine methyl ester,1TMS,isomer #2	COC(=O)C(CCCN=C(N)N)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	4607.4	Standard polar	33892256
Benzoyl L-arginine methyl ester,2TMS,isomer #1	COC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)NC(=O)C1=CC=CC=C1	2784.0	Semi standard non polar	33892256
Benzoyl L-arginine methyl ester,2TMS,isomer #1	COC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)NC(=O)C1=CC=CC=C1	2299.7	Standard non polar	33892256
Benzoyl L-arginine methyl ester,2TMS,isomer #1	COC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)NC(=O)C1=CC=CC=C1	4134.3	Standard polar	33892256
Benzoyl L-arginine methyl ester,2TMS,isomer #2	COC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=CC=C1	2750.5	Semi standard non polar	33892256
Benzoyl L-arginine methyl ester,2TMS,isomer #2	COC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=CC=C1	2493.5	Standard non polar	33892256
Benzoyl L-arginine methyl ester,2TMS,isomer #2	COC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=CC=C1	4270.6	Standard polar	33892256
Benzoyl L-arginine methyl ester,2TMS,isomer #3	COC(=O)C(CCCN=C(N)N[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2635.0	Semi standard non polar	33892256
Benzoyl L-arginine methyl ester,2TMS,isomer #3	COC(=O)C(CCCN=C(N)N[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2296.3	Standard non polar	33892256
Benzoyl L-arginine methyl ester,2TMS,isomer #3	COC(=O)C(CCCN=C(N)N[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	4278.6	Standard polar	33892256
Benzoyl L-arginine methyl ester,3TMS,isomer #1	COC(=O)C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=CC=C1	2781.9	Semi standard non polar	33892256
Benzoyl L-arginine methyl ester,3TMS,isomer #1	COC(=O)C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=CC=C1	2444.2	Standard non polar	33892256
Benzoyl L-arginine methyl ester,3TMS,isomer #1	COC(=O)C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=CC=C1	3686.8	Standard polar	33892256
Benzoyl L-arginine methyl ester,3TMS,isomer #2	COC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2749.1	Semi standard non polar	33892256
Benzoyl L-arginine methyl ester,3TMS,isomer #2	COC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2206.5	Standard non polar	33892256
Benzoyl L-arginine methyl ester,3TMS,isomer #2	COC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	3839.6	Standard polar	33892256
Benzoyl L-arginine methyl ester,3TMS,isomer #3	COC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2664.4	Semi standard non polar	33892256
Benzoyl L-arginine methyl ester,3TMS,isomer #3	COC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2409.6	Standard non polar	33892256
Benzoyl L-arginine methyl ester,3TMS,isomer #3	COC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	4099.4	Standard polar	33892256
Benzoyl L-arginine methyl ester,4TMS,isomer #1	COC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=CC=C1	2838.5	Semi standard non polar	33892256
Benzoyl L-arginine methyl ester,4TMS,isomer #1	COC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=CC=C1	2671.2	Standard non polar	33892256
Benzoyl L-arginine methyl ester,4TMS,isomer #1	COC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=CC=C1	3303.5	Standard polar	33892256
Benzoyl L-arginine methyl ester,4TMS,isomer #2	COC(=O)C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2713.7	Semi standard non polar	33892256
Benzoyl L-arginine methyl ester,4TMS,isomer #2	COC(=O)C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2396.4	Standard non polar	33892256
Benzoyl L-arginine methyl ester,4TMS,isomer #2	COC(=O)C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	3462.8	Standard polar	33892256
Benzoyl L-arginine methyl ester,5TMS,isomer #1	COC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2781.0	Semi standard non polar	33892256
Benzoyl L-arginine methyl ester,5TMS,isomer #1	COC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2618.1	Standard non polar	33892256
Benzoyl L-arginine methyl ester,5TMS,isomer #1	COC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	3125.3	Standard polar	33892256
Benzoyl L-arginine methyl ester,1TBDMS,isomer #1	COC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=CC=C1	2881.9	Semi standard non polar	33892256
Benzoyl L-arginine methyl ester,1TBDMS,isomer #1	COC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=CC=C1	2598.3	Standard non polar	33892256
Benzoyl L-arginine methyl ester,1TBDMS,isomer #1	COC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=CC=C1	4439.4	Standard polar	33892256
Benzoyl L-arginine methyl ester,1TBDMS,isomer #2	COC(=O)C(CCCN=C(N)N)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2733.1	Semi standard non polar	33892256
Benzoyl L-arginine methyl ester,1TBDMS,isomer #2	COC(=O)C(CCCN=C(N)N)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2565.9	Standard non polar	33892256
Benzoyl L-arginine methyl ester,1TBDMS,isomer #2	COC(=O)C(CCCN=C(N)N)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4629.0	Standard polar	33892256
Benzoyl L-arginine methyl ester,2TBDMS,isomer #1	COC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=CC=C1	3148.8	Semi standard non polar	33892256
Benzoyl L-arginine methyl ester,2TBDMS,isomer #1	COC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=CC=C1	2646.2	Standard non polar	33892256
Benzoyl L-arginine methyl ester,2TBDMS,isomer #1	COC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=CC=C1	4007.0	Standard polar	33892256
Benzoyl L-arginine methyl ester,2TBDMS,isomer #2	COC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=CC=C1	3135.6	Semi standard non polar	33892256
Benzoyl L-arginine methyl ester,2TBDMS,isomer #2	COC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=CC=C1	2882.2	Standard non polar	33892256
Benzoyl L-arginine methyl ester,2TBDMS,isomer #2	COC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=CC=C1	4279.1	Standard polar	33892256
Benzoyl L-arginine methyl ester,2TBDMS,isomer #3	COC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3029.0	Semi standard non polar	33892256
Benzoyl L-arginine methyl ester,2TBDMS,isomer #3	COC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2686.7	Standard non polar	33892256
Benzoyl L-arginine methyl ester,2TBDMS,isomer #3	COC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4317.4	Standard polar	33892256
Benzoyl L-arginine methyl ester,3TBDMS,isomer #1	COC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=CC=C1	3372.1	Semi standard non polar	33892256
Benzoyl L-arginine methyl ester,3TBDMS,isomer #1	COC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=CC=C1	3013.0	Standard non polar	33892256
Benzoyl L-arginine methyl ester,3TBDMS,isomer #1	COC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=CC=C1	3732.1	Standard polar	33892256
Benzoyl L-arginine methyl ester,3TBDMS,isomer #2	COC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3287.3	Semi standard non polar	33892256
Benzoyl L-arginine methyl ester,3TBDMS,isomer #2	COC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2733.6	Standard non polar	33892256
Benzoyl L-arginine methyl ester,3TBDMS,isomer #2	COC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3866.7	Standard polar	33892256
Benzoyl L-arginine methyl ester,3TBDMS,isomer #3	COC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3258.2	Semi standard non polar	33892256
Benzoyl L-arginine methyl ester,3TBDMS,isomer #3	COC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2980.5	Standard non polar	33892256
Benzoyl L-arginine methyl ester,3TBDMS,isomer #3	COC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4196.3	Standard polar	33892256
Benzoyl L-arginine methyl ester,4TBDMS,isomer #1	COC(=O)C(CCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=CC=C1	3599.3	Semi standard non polar	33892256
Benzoyl L-arginine methyl ester,4TBDMS,isomer #1	COC(=O)C(CCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=CC=C1	3342.9	Standard non polar	33892256
Benzoyl L-arginine methyl ester,4TBDMS,isomer #1	COC(=O)C(CCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=CC=C1	3490.0	Standard polar	33892256
Benzoyl L-arginine methyl ester,4TBDMS,isomer #2	COC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3469.4	Semi standard non polar	33892256
Benzoyl L-arginine methyl ester,4TBDMS,isomer #2	COC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3119.2	Standard non polar	33892256
Benzoyl L-arginine methyl ester,4TBDMS,isomer #2	COC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3628.8	Standard polar	33892256
Benzoyl L-arginine methyl ester,5TBDMS,isomer #1	COC(=O)C(CCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3688.4	Semi standard non polar	33892256
Benzoyl L-arginine methyl ester,5TBDMS,isomer #1	COC(=O)C(CCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3470.1	Standard non polar	33892256
Benzoyl L-arginine methyl ester,5TBDMS,isomer #1	COC(=O)C(CCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3426.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Benzoyl L-arginine methyl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-3910000000-c5eadaa61ccc4c09a9b0	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzoyl L-arginine methyl ester 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 - Benzoyl L-arginine methyl ester 10V, Negative-QTOF	splash10-053u-0290000000-d2e858cfe285c54199d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoyl L-arginine methyl ester 20V, Negative-QTOF	splash10-00kf-3490000000-6c4ec40d86888deaa1e5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoyl L-arginine methyl ester 40V, Negative-QTOF	splash10-0006-9300000000-cf171e29a724ab66f081	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoyl L-arginine methyl ester 10V, Positive-QTOF	splash10-000x-0290000000-8c62b363ffa54f50abf8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoyl L-arginine methyl ester 20V, Positive-QTOF	splash10-00e9-0930000000-ed97155e3fde007ffaee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoyl L-arginine methyl ester 40V, Positive-QTOF	splash10-056r-8900000000-d83e17c3c452913a3488	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

385949

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

436388

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 Benzoyl L-arginine methyl ester (HMDB0249040)

MOL for HMDB0249040 (Benzoyl L-arginine methyl ester)

3D MOL for HMDB0249040 (Benzoyl L-arginine methyl ester)

3D SDF for HMDB0249040 (Benzoyl L-arginine methyl ester)

3D-SDF for HMDB0249040 (Benzoyl L-arginine methyl ester)

PDB for HMDB0249040 (Benzoyl L-arginine methyl ester)

3D PDB for HMDB0249040 (Benzoyl L-arginine methyl ester)

SMILES for HMDB0249040 (Benzoyl L-arginine methyl ester)

INCHI for HMDB0249040 (Benzoyl L-arginine methyl ester)

Structure for HMDB0249040 (Benzoyl L-arginine methyl ester)

3D Structure for HMDB0249040 (Benzoyl L-arginine methyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra