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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:17:04 UTC

Update Date

2021-09-26 23:13:39 UTC

HMDB ID

HMDB0257350

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid

Description

4-(2-{[1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]-C-hydroxycarbonimidoyl}-2-[(1-hydroxyethylidene)amino]ethyl)-2-formylbenzoic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on 4-(2-{[1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]-C-hydroxycarbonimidoyl}-2-[(1-hydroxyethylidene)amino]ethyl)-2-formylbenzoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-[2-acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid 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


  Mrv1652309112120172D          

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M  END

HMDB0257350
     RDKit          3D
4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-...
 74 77  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112120172D          

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    3.8871   -5.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914   -5.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2526   -6.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094   -7.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051   -7.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439   -6.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5705   -7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749   -7.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9360   -8.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6928   -8.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8885   -9.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3274   -8.4763    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257350

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC(CC1=CC(C=O)=C(C=C1)C(O)=O)C(=O)NC1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H33N3O6/c1-21(37)33-29(18-23-12-15-27(32(40)41)26(17-23)20-36)30(38)34-28-9-5-6-16-35(31(28)39)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,28-29H,5-6,9,16,18-19H2,1H3,(H,33,37)(H,34,38)(H,40,41)

> <INCHI_KEY>
WKTQBTSOHBKBRW-UHFFFAOYSA-N

> <FORMULA>
C32H33N3O6

> <MOLECULAR_WEIGHT>
555.631

> <EXACT_MASS>
555.236935795

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
59.961819953087286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-{[1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl)-2-formylbenzoic acid

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
3.235694085333332

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.052181246970349

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.152691559406091

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9361787543773668

> <JCHEM_POLAR_SURFACE_AREA>
132.88

> <JCHEM_REFRACTIVITY>
154.45549999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{2-[(1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl)carbamoyl]-2-acetamidoethyl}-2-formylbenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257350
     RDKit          3D
4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-...
 74 77  0  0  0  0  0  0  0  0999 V2000
   -3.9713   -3.4344    5.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9162   -2.8338    4.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9085   -3.6038    3.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8718   -1.4216    3.8598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087   -0.9315    2.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9813    0.0506    2.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9490    0.4886    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8586   -0.1417    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8723    0.1597   -1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9799    1.1009   -1.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0133    1.2576   -3.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1643    1.8456   -3.9316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1167    0.6892   -3.9553 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1094    1.3843    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389   -0.1719    2.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2198    0.6002    3.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7148   -0.2777    1.1660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5481    0.5291    1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583   -0.1774    1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8867    0.7023    1.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448    2.1659    1.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245    2.8543    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746    1.8781   -0.5562 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176    1.8743   -1.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250    1.0057   -1.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128   -0.3570   -2.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526   -1.1242   -2.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844   -0.5392   -2.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962   -1.3539   -2.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2537   -2.4914   -2.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4192   -3.2354   -2.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868   -2.8466   -1.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3516   -1.7266   -1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1779   -0.9888   -1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9983    0.8251   -1.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8465    1.6015   -1.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183    0.9414   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999    0.4001   -1.1956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969   -4.1201    5.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8516   -4.1048    5.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684   -2.7088    6.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8844   -0.7569    4.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9165   -1.7222    1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8782    0.9403    2.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8955   -0.5308    2.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5491   -0.8620    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5634   -0.3171   -1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0402    1.1235   -3.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474    3.1374   -0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965    1.8859    1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826   -0.9451    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104    1.4575    1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538   -1.0640    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268   -0.5069    2.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756    0.4222    2.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543    0.4771    0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801    2.4663    2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061    2.6147    2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951    3.3703   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158    3.6239    0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191    1.5620   -2.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007    2.9439   -2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090   -0.7180   -2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558   -2.1940   -2.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114   -2.7716   -3.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5608   -4.1367   -3.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3884   -3.4662   -1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1665   -1.3831   -0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0916   -0.1075   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9671    1.2307   -1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9549    2.6898   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
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 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  2  0
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  5 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
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 22 23  1  0
 23 24  1  0
 24 25  1  0
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 29 30  1  0
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 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 31 38  1  0
 38 39  2  0
 26 40  1  0
 40 41  2  0
 17  7  1  0
 40 21  1  0
 39 28  1  0
 37 32  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  8 49  1  0
  9 50  1  0
 13 51  1  0
 15 52  1  0
 17 53  1  0
 20 54  1  0
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 22 56  1  0
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 23 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 27 64  1  0
 27 65  1  0
 29 66  1  0
 30 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  0
 36 71  1  0
 37 72  1  0
 38 73  1  0
 39 74  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       2.981  -5.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.648  -5.010   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.314  -5.780   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       1.648  -3.470   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.981  -2.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.981  -1.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.648  -0.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.314  -1.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.020  -0.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.020   1.150   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.314   1.920   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.648   1.150   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.353   1.920   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.353   3.460   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -3.687   1.150   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.353  -1.160   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.687  -0.390   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.315  -3.470   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.649  -2.700   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       4.315  -5.010   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       5.649  -5.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.921  -4.913   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.393  -5.367   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.955  -6.800   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.185  -8.134   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       6.662  -8.364   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       5.534  -7.316   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.100  -7.879   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.208  -9.835   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.256 -10.964   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.757 -10.621   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.805 -11.750   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.351 -13.222   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.849 -13.565   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.802 -12.436   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.398 -14.351   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.900 -14.008   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.947 -15.137   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.493 -16.609   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.992 -16.951   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.944 -15.822   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    9   17                                                       
CONECT   17   16                                                            
CONECT   18    5   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   21   28                                                  
CONECT   28   27                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   33   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

COMPND    HMDB0257350
HETATM    1  C1  UNL     1      -3.971  -3.434   5.434  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.916  -2.834   4.102  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.908  -3.604   3.088  1.00  0.00           O  
HETATM    4  N1  UNL     1      -3.872  -1.422   3.860  1.00  0.00           N  
HETATM    5  C3  UNL     1      -3.809  -0.931   2.497  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.981   0.051   2.324  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.949   0.489   0.902  1.00  0.00           C  
HETATM    8  C6  UNL     1      -5.859  -0.142   0.045  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.872   0.160  -1.288  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.980   1.101  -1.830  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.013   1.258  -3.291  1.00  0.00           C  
HETATM   12  O2  UNL     1      -4.164   1.846  -3.932  1.00  0.00           O  
HETATM   13  O3  UNL     1      -6.117   0.689  -3.955  1.00  0.00           O  
HETATM   14  C10 UNL     1      -4.086   1.731  -1.032  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.166   2.777  -1.456  1.00  0.00           C  
HETATM   16  O4  UNL     1      -3.149   3.265  -2.579  1.00  0.00           O  
HETATM   17  C12 UNL     1      -4.109   1.384   0.349  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.539  -0.172   2.301  1.00  0.00           C  
HETATM   19  O5  UNL     1      -2.220   0.600   3.225  1.00  0.00           O  
HETATM   20  N2  UNL     1      -1.715  -0.278   1.166  1.00  0.00           N  
HETATM   21  C14 UNL     1      -0.548   0.529   1.095  1.00  0.00           C  
HETATM   22  C15 UNL     1       0.658  -0.177   1.707  1.00  0.00           C  
HETATM   23  C16 UNL     1       1.887   0.702   1.638  1.00  0.00           C  
HETATM   24  C17 UNL     1       1.645   2.166   1.699  1.00  0.00           C  
HETATM   25  C18 UNL     1       1.425   2.854   0.370  1.00  0.00           C  
HETATM   26  N3  UNL     1       0.875   1.878  -0.556  1.00  0.00           N  
HETATM   27  C19 UNL     1       1.418   1.874  -1.884  1.00  0.00           C  
HETATM   28  C20 UNL     1       2.625   1.006  -1.984  1.00  0.00           C  
HETATM   29  C21 UNL     1       2.513  -0.357  -2.226  1.00  0.00           C  
HETATM   30  C22 UNL     1       3.653  -1.124  -2.251  1.00  0.00           C  
HETATM   31  C23 UNL     1       4.884  -0.539  -2.038  1.00  0.00           C  
HETATM   32  C24 UNL     1       6.096  -1.354  -2.033  1.00  0.00           C  
HETATM   33  C25 UNL     1       6.254  -2.491  -2.794  1.00  0.00           C  
HETATM   34  C26 UNL     1       7.419  -3.235  -2.760  1.00  0.00           C  
HETATM   35  C27 UNL     1       8.487  -2.847  -1.940  1.00  0.00           C  
HETATM   36  C28 UNL     1       8.352  -1.727  -1.181  1.00  0.00           C  
HETATM   37  C29 UNL     1       7.178  -0.989  -1.223  1.00  0.00           C  
HETATM   38  C30 UNL     1       4.998   0.825  -1.800  1.00  0.00           C  
HETATM   39  C31 UNL     1       3.847   1.601  -1.775  1.00  0.00           C  
HETATM   40  C32 UNL     1      -0.118   0.941  -0.241  1.00  0.00           C  
HETATM   41  O6  UNL     1      -0.700   0.400  -1.196  1.00  0.00           O  
HETATM   42  H1  UNL     1      -3.097  -4.120   5.572  1.00  0.00           H  
HETATM   43  H2  UNL     1      -4.852  -4.105   5.581  1.00  0.00           H  
HETATM   44  H3  UNL     1      -3.968  -2.709   6.249  1.00  0.00           H  
HETATM   45  H4  UNL     1      -3.884  -0.757   4.636  1.00  0.00           H  
HETATM   46  H5  UNL     1      -3.916  -1.722   1.792  1.00  0.00           H  
HETATM   47  H6  UNL     1      -4.878   0.940   2.941  1.00  0.00           H  
HETATM   48  H7  UNL     1      -5.896  -0.531   2.560  1.00  0.00           H  
HETATM   49  H8  UNL     1      -6.549  -0.862   0.462  1.00  0.00           H  
HETATM   50  H9  UNL     1      -6.563  -0.317  -1.934  1.00  0.00           H  
HETATM   51  H10 UNL     1      -7.040   1.123  -3.912  1.00  0.00           H  
HETATM   52  H11 UNL     1      -2.447   3.137  -0.701  1.00  0.00           H  
HETATM   53  H12 UNL     1      -3.397   1.886   1.012  1.00  0.00           H  
HETATM   54  H13 UNL     1      -1.983  -0.945   0.418  1.00  0.00           H  
HETATM   55  H14 UNL     1      -0.710   1.457   1.717  1.00  0.00           H  
HETATM   56  H15 UNL     1       0.854  -1.064   1.088  1.00  0.00           H  
HETATM   57  H16 UNL     1       0.427  -0.507   2.727  1.00  0.00           H  
HETATM   58  H17 UNL     1       2.476   0.422   2.566  1.00  0.00           H  
HETATM   59  H18 UNL     1       2.554   0.477   0.811  1.00  0.00           H  
HETATM   60  H19 UNL     1       0.880   2.466   2.454  1.00  0.00           H  
HETATM   61  H20 UNL     1       2.606   2.615   2.105  1.00  0.00           H  
HETATM   62  H21 UNL     1       2.295   3.370  -0.019  1.00  0.00           H  
HETATM   63  H22 UNL     1       0.616   3.624   0.539  1.00  0.00           H  
HETATM   64  H23 UNL     1       0.719   1.562  -2.679  1.00  0.00           H  
HETATM   65  H24 UNL     1       1.701   2.944  -2.105  1.00  0.00           H  
HETATM   66  H25 UNL     1       1.509  -0.718  -2.381  1.00  0.00           H  
HETATM   67  H26 UNL     1       3.556  -2.194  -2.443  1.00  0.00           H  
HETATM   68  H27 UNL     1       5.411  -2.772  -3.412  1.00  0.00           H  
HETATM   69  H28 UNL     1       7.561  -4.137  -3.342  1.00  0.00           H  
HETATM   70  H29 UNL     1       9.388  -3.466  -1.950  1.00  0.00           H  
HETATM   71  H30 UNL     1       9.166  -1.383  -0.526  1.00  0.00           H  
HETATM   72  H31 UNL     1       7.092  -0.107  -0.613  1.00  0.00           H  
HETATM   73  H32 UNL     1       5.967   1.231  -1.648  1.00  0.00           H  
HETATM   74  H33 UNL     1       3.955   2.690  -1.585  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    3    4
CONECT    4    5   45
CONECT    5    6   18   46
CONECT    6    7   47   48
CONECT    7    8    8   17
CONECT    8    9   49
CONECT    9   10   10   50
CONECT   10   11   14
CONECT   11   12   12   13
CONECT   13   51
CONECT   14   15   17   17
CONECT   15   16   16   52
CONECT   17   53
CONECT   18   19   19   20
CONECT   20   21   54
CONECT   21   22   40   55
CONECT   22   23   56   57
CONECT   23   24   58   59
CONECT   24   25   60   61
CONECT   25   26   62   63
CONECT   26   27   40
CONECT   27   28   64   65
CONECT   28   29   29   39
CONECT   29   30   66
CONECT   30   31   31   67
CONECT   31   32   38
CONECT   32   33   33   37
CONECT   33   34   68
CONECT   34   35   35   69
CONECT   35   36   70
CONECT   36   37   37   71
CONECT   37   72
CONECT   38   39   39   73
CONECT   39   74
CONECT   40   41   41
END

HMDB0257350
     RDKit          3D
4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-...
 74 77  0  0  0  0  0  0  0  0999 V2000
   -3.9713   -3.4344    5.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9162   -2.8338    4.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9085   -3.6038    3.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8718   -1.4216    3.8598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087   -0.9315    2.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9813    0.0506    2.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9490    0.4886    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8586   -0.1417    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8723    0.1597   -1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9799    1.1009   -1.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0133    1.2576   -3.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1643    1.8456   -3.9316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1167    0.6892   -3.9553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865    1.7305   -1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1663    2.7770   -1.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1491    3.2653   -2.5793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1094    1.3843    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389   -0.1719    2.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2198    0.6002    3.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7148   -0.2777    1.1660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5481    0.5291    1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583   -0.1774    1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8867    0.7023    1.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448    2.1659    1.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245    2.8543    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746    1.8781   -0.5562 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176    1.8743   -1.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250    1.0057   -1.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128   -0.3570   -2.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526   -1.1242   -2.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844   -0.5392   -2.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962   -1.3539   -2.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2537   -2.4914   -2.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4192   -3.2354   -2.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868   -2.8466   -1.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3516   -1.7266   -1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1779   -0.9888   -1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9983    0.8251   -1.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8465    1.6015   -1.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183    0.9414   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999    0.4001   -1.1956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969   -4.1201    5.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8516   -4.1048    5.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684   -2.7088    6.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8844   -0.7569    4.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9165   -1.7222    1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8782    0.9403    2.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8955   -0.5308    2.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5491   -0.8620    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5634   -0.3171   -1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0402    1.1235   -3.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474    3.1374   -0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965    1.8859    1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826   -0.9451    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104    1.4575    1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538   -1.0640    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268   -0.5069    2.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756    0.4222    2.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543    0.4771    0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801    2.4663    2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061    2.6147    2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951    3.3703   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158    3.6239    0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191    1.5620   -2.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007    2.9439   -2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090   -0.7180   -2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558   -2.1940   -2.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114   -2.7716   -3.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5608   -4.1367   -3.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3884   -3.4662   -1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1665   -1.3831   -0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0916   -0.1075   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9671    1.2307   -1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9549    2.6898   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  2  0
  5 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 31 38  1  0
 38 39  2  0
 26 40  1  0
 40 41  2  0
 17  7  1  0
 40 21  1  0
 39 28  1  0
 37 32  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  8 49  1  0
  9 50  1  0
 13 51  1  0
 15 52  1  0
 17 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 27 64  1  0
 27 65  1  0
 29 66  1  0
 30 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  0
 36 71  1  0
 37 72  1  0
 38 73  1  0
 39 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(2-{[1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]-C-hydroxycarbonimidoyl}-2-[(1-hydroxyethylidene)amino]ethyl)-2-formylbenzoate	Generator
4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoate	Generator

Chemical Formula

C₃₂H₃₃N₃O₆

Average Molecular Weight

555.631

Monoisotopic Molecular Weight

555.236935795

IUPAC Name

4-(2-{[1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl)-2-formylbenzoic acid

Traditional Name

4-{2-[(1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl)carbamoyl]-2-acetamidoethyl}-2-formylbenzoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)NC(CC1=CC(C=O)=C(C=C1)C(O)=O)C(=O)NC1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O

InChI Identifier

InChI=1S/C32H33N3O6/c1-21(37)33-29(18-23-12-15-27(32(40)41)26(17-23)20-36)30(38)34-28-9-5-6-16-35(31(28)39)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,28-29H,5-6,9,16,18-19H2,1H3,(H,33,37)(H,34,38)(H,40,41)

InChI Key

WKTQBTSOHBKBRW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Phenylalanine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Biphenyl
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Benzoic acid or derivatives
Benzoic acid
Benzaldehyde
Benzoyl
Caprolactam
Azepane
Aryl-aldehyde
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Fatty amide
Tertiary carboxylic acid amide
Acetamide
Carboxamide group
Lactam
Secondary carboxylic acid amide
Carboxylic acid
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Aldehyde
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.8	ALOGPS
logP	3.24	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.15	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	132.88 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	154.46 m³·mol⁻¹	ChemAxon
Polarizability	59.96 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	218.737	30932474
DeepCCS	[M-H]-	216.341	30932474
DeepCCS	[M-2H]-	249.226	30932474
DeepCCS	[M+Na]+	224.649	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid	CC(=O)NC(CC1=CC(C=O)=C(C=C1)C(O)=O)C(=O)NC1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O	6187.7	Standard polar	33892256
4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid	CC(=O)NC(CC1=CC(C=O)=C(C=C1)C(O)=O)C(=O)NC1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O	3281.0	Standard non polar	33892256
4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid	CC(=O)NC(CC1=CC(C=O)=C(C=C1)C(O)=O)C(=O)NC1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O	5245.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid,2TMS,isomer #1	CC(=O)N(C(CC1=CC=C(C(=O)O[Si](C)(C)C)C(C=O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	4646.5	Semi standard non polar	33892256
4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid,2TMS,isomer #1	CC(=O)N(C(CC1=CC=C(C(=O)O[Si](C)(C)C)C(C=O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	4784.0	Standard non polar	33892256
4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid,2TMS,isomer #1	CC(=O)N(C(CC1=CC=C(C(=O)O[Si](C)(C)C)C(C=O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	6298.2	Standard polar	33892256
4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid,2TMS,isomer #2	CC(=O)NC(CC1=CC=C(C(=O)O[Si](C)(C)C)C(C=O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	4661.4	Semi standard non polar	33892256
4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid,2TMS,isomer #2	CC(=O)NC(CC1=CC=C(C(=O)O[Si](C)(C)C)C(C=O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	4677.0	Standard non polar	33892256
4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid,2TMS,isomer #2	CC(=O)NC(CC1=CC=C(C(=O)O[Si](C)(C)C)C(C=O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	6212.0	Standard polar	33892256
4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid,2TMS,isomer #3	CC(=O)N(C(CC1=CC=C(C(=O)O)C(C=O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C)[Si](C)(C)C	4604.4	Semi standard non polar	33892256
4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid,2TMS,isomer #3	CC(=O)N(C(CC1=CC=C(C(=O)O)C(C=O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C)[Si](C)(C)C	4789.8	Standard non polar	33892256
4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid,2TMS,isomer #3	CC(=O)N(C(CC1=CC=C(C(=O)O)C(C=O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C)[Si](C)(C)C	6240.4	Standard polar	33892256
4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid,3TMS,isomer #1	CC(=O)N(C(CC1=CC=C(C(=O)O[Si](C)(C)C)C(C=O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C)[Si](C)(C)C	4533.4	Semi standard non polar	33892256
4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid,3TMS,isomer #1	CC(=O)N(C(CC1=CC=C(C(=O)O[Si](C)(C)C)C(C=O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C)[Si](C)(C)C	4725.4	Standard non polar	33892256
4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid,3TMS,isomer #1	CC(=O)N(C(CC1=CC=C(C(=O)O[Si](C)(C)C)C(C=O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C)[Si](C)(C)C	5896.8	Standard polar	33892256
4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid,2TBDMS,isomer #1	CC(=O)N(C(CC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(C=O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C	5091.3	Semi standard non polar	33892256
4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid,2TBDMS,isomer #1	CC(=O)N(C(CC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(C=O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C	5181.9	Standard non polar	33892256
4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid,2TBDMS,isomer #1	CC(=O)N(C(CC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(C=O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C	6236.2	Standard polar	33892256
4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid,2TBDMS,isomer #2	CC(=O)NC(CC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(C=O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C	5100.2	Semi standard non polar	33892256
4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid,2TBDMS,isomer #2	CC(=O)NC(CC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(C=O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C	5068.2	Standard non polar	33892256
4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid,2TBDMS,isomer #2	CC(=O)NC(CC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(C=O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C	6146.1	Standard polar	33892256
4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid,2TBDMS,isomer #3	CC(=O)N(C(CC1=CC=C(C(=O)O)C(C=O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5087.5	Semi standard non polar	33892256
4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid,2TBDMS,isomer #3	CC(=O)N(C(CC1=CC=C(C(=O)O)C(C=O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5197.7	Standard non polar	33892256
4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid,2TBDMS,isomer #3	CC(=O)N(C(CC1=CC=C(C(=O)O)C(C=O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6158.3	Standard polar	33892256
4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid,3TBDMS,isomer #1	CC(=O)N(C(CC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(C=O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5172.6	Semi standard non polar	33892256
4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid,3TBDMS,isomer #1	CC(=O)N(C(CC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(C=O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5276.7	Standard non polar	33892256
4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid,3TBDMS,isomer #1	CC(=O)N(C(CC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(C=O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5862.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	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

20118923

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21158720

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 4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid (HMDB0257350)

MOL for HMDB0257350 (4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid)

3D MOL for HMDB0257350 (4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid)

3D SDF for HMDB0257350 (4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid)

3D-SDF for HMDB0257350 (4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid)

PDB for HMDB0257350 (4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid)

3D PDB for HMDB0257350 (4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid)

SMILES for HMDB0257350 (4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid)

INCHI for HMDB0257350 (4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid)

Structure for HMDB0257350 (4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid)

3D Structure for HMDB0257350 (4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra