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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:17:00 UTC

Update Date

2021-09-26 23:13:39 UTC

HMDB ID

HMDB0257349

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[4-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic acid

Description

2-[4-(2-{[1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]-C-hydroxycarbonimidoyl}-2-[(1-hydroxyethylidene)amino]eth-1-en-1-yl)-2-formylphenyl]acetic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on 2-[4-(2-{[1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]-C-hydroxycarbonimidoyl}-2-[(1-hydroxyethylidene)amino]eth-1-en-1-yl)-2-formylphenyl]acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). [4-((1z)-2-(acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [4-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic 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          

 42 45  0  0  0  0            999 V2000
   -3.1308   -2.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163   -2.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163   -1.6485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9874   -2.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729   -2.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729   -3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9874   -4.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729   -6.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874   -6.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874   -7.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018   -6.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2353    4.2719    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
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  4  5  1  0  0  0  0
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  6  7  1  4  0  0  0
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  7 12  1  0  0  0  0
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  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
  5 19  1  0  0  0  0
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 25 26  1  0  0  0  0
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 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
M  END

HMDB0257349
     RDKit          3D
[4-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]am...
 75 78  0  0  0  0  0  0  0  0999 V2000
   -2.8995   -1.0192   -3.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955   -1.5024   -2.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8804   -0.9143    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1703   -1.5285   -1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2887   -1.2358   -1.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1720   -0.2864   -1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2753   -1.2774    1.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1849   -1.3367    1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3198    2.3290    2.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5625    3.0498    2.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2516    2.9078    1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1570   -2.2715    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637   -2.2435   -1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6913   -1.5771   -1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9329    0.6193   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4712    0.7342   -0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5349    2.0951    3.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8173    2.8634    4.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5639    3.3894    2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0520    3.1507    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  3
  6  7  1  0
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  9 10  2  0
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  5 19  1  0
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 18  7  1  0
 41 22  1  0
 40 29  1  0
 38 33  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  6 47  1  0
  8 48  1  0
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 34 69  1  0
 35 70  1  0
 36 71  1  0
 37 72  1  0
 38 73  1  0
 39 74  1  0
 40 75  1  0
M  END


  Mrv1652309112120172D          

 42 45  0  0  0  0            999 V2000
   -3.1308   -2.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163   -2.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163   -1.6485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018   -2.8860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874   -2.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2729   -3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416   -4.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416   -4.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729   -5.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874   -4.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2729   -6.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9874   -7.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018   -6.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1998    0.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854    1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1396    1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540    0.7513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704   -0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1154   -0.5674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583    0.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7015    1.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    2.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835    3.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878    3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490    2.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058    1.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699    4.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130    5.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173    5.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785    5.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2353    4.2719    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  2  0  0  0  0
  6  7  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  7 12  1  0  0  0  0
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 14 16  1  0  0  0  0
  9 17  1  0  0  0  0
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  5 19  1  0  0  0  0
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 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 22 28  1  0  0  0  0
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 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
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 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257349

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H33N3O6/c1-22(38)34-30(18-24-12-15-27(19-31(39)40)28(17-24)21-37)32(41)35-29-9-5-6-16-36(33(29)42)20-23-10-13-26(14-11-23)25-7-3-2-4-8-25/h2-4,7-8,10-15,17-18,21,29H,5-6,9,16,19-20H2,1H3,(H,34,38)(H,35,41)(H,39,40)

> <INCHI_KEY>
NKMPOVPTYDXGEC-UHFFFAOYSA-N

> <FORMULA>
C33H33N3O6

> <MOLECULAR_WEIGHT>
567.642

> <EXACT_MASS>
567.236935795

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
61.74909906244501

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4-(2-{[1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoeth-1-en-1-yl)-2-formylphenyl]acetic acid

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
3.118492081333332

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.460695061820871

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7124305544879856

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7823183673768664

> <JCHEM_POLAR_SURFACE_AREA>
132.88

> <JCHEM_REFRACTIVITY>
160.07539999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-{2-[(1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl)carbamoyl]-2-acetamidoeth-1-en-1-yl}-2-formylphenyl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257349
     RDKit          3D
[4-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]am...
 75 78  0  0  0  0  0  0  0  0999 V2000
   -2.8995   -1.0192   -3.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5639    3.3894    2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
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 41 22  1  0
 40 29  1  0
 38 33  1  0
  1 43  1  0
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 39 74  1  0
 40 75  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      -5.844  -5.387   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.510  -4.617   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.510  -3.077   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -3.177  -5.387   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.843  -4.617   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.509  -5.387   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.509  -6.927   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.824  -7.697   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.824  -9.237   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.509 -10.007   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.843  -9.237   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.843  -7.697   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.509 -11.547   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.843 -12.317   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.843 -13.857   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -3.177 -11.547   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.158 -10.007   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.158 -11.547   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.843  -3.077   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.177  -2.307   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      -0.509  -2.307   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -0.509  -0.767   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.897  -0.099   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.240   1.402   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.279   2.606   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.261   2.606   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       1.221   1.402   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       0.878  -0.099   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.082  -1.059   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.722   1.745   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.176   3.217   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.129   4.346   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.583   5.817   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.084   6.160   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.131   5.031   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.677   3.559   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.538   7.631   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.490   8.760   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.944  10.232   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.446  10.575   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.493   9.446   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.039   7.974   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   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    9   18                                                       
CONECT   18   17                                                            
CONECT   19    5   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   22   29                                                  
CONECT   29   28                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   34   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

COMPND    HMDB0257349
HETATM    1  C1  UNL     1      -2.900  -1.019  -3.476  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.896  -1.502  -2.059  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.387  -2.616  -1.864  1.00  0.00           O  
HETATM    4  N1  UNL     1      -3.449  -0.703  -1.054  1.00  0.00           N  
HETATM    5  C3  UNL     1      -3.489  -1.070   0.308  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.672  -1.172   0.898  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.880  -0.914   0.140  1.00  0.00           C  
HETATM    8  C6  UNL     1      -6.170  -1.529  -1.054  1.00  0.00           C  
HETATM    9  C7  UNL     1      -7.289  -1.236  -1.789  1.00  0.00           C  
HETATM   10  C8  UNL     1      -8.172  -0.286  -1.323  1.00  0.00           C  
HETATM   11  C9  UNL     1      -9.399   0.079  -2.092  1.00  0.00           C  
HETATM   12  C10 UNL     1      -9.216   1.386  -2.789  1.00  0.00           C  
HETATM   13  O2  UNL     1      -8.088   1.962  -2.650  1.00  0.00           O  
HETATM   14  O3  UNL     1     -10.199   1.962  -3.556  1.00  0.00           O  
HETATM   15  C11 UNL     1      -7.924   0.354  -0.129  1.00  0.00           C  
HETATM   16  C12 UNL     1      -8.804   1.368   0.427  1.00  0.00           C  
HETATM   17  O4  UNL     1      -9.847   1.797  -0.119  1.00  0.00           O  
HETATM   18  C13 UNL     1      -6.774   0.031   0.594  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.275  -1.277   1.068  1.00  0.00           C  
HETATM   20  O5  UNL     1      -2.328  -1.606   2.309  1.00  0.00           O  
HETATM   21  N2  UNL     1      -0.999  -1.125   0.480  1.00  0.00           N  
HETATM   22  C15 UNL     1       0.185  -1.337   1.294  1.00  0.00           C  
HETATM   23  C16 UNL     1       0.752  -2.743   1.093  1.00  0.00           C  
HETATM   24  C17 UNL     1       2.141  -2.759   1.672  1.00  0.00           C  
HETATM   25  C18 UNL     1       3.202  -2.659   0.602  1.00  0.00           C  
HETATM   26  C19 UNL     1       2.798  -1.784  -0.534  1.00  0.00           C  
HETATM   27  N3  UNL     1       2.302  -0.499  -0.026  1.00  0.00           N  
HETATM   28  C20 UNL     1       2.886   0.696  -0.538  1.00  0.00           C  
HETATM   29  C21 UNL     1       4.186   1.059   0.045  1.00  0.00           C  
HETATM   30  C22 UNL     1       5.346   0.678  -0.618  1.00  0.00           C  
HETATM   31  C23 UNL     1       6.565   1.038  -0.107  1.00  0.00           C  
HETATM   32  C24 UNL     1       6.699   1.771   1.047  1.00  0.00           C  
HETATM   33  C25 UNL     1       7.998   2.182   1.550  1.00  0.00           C  
HETATM   34  C26 UNL     1       8.320   2.329   2.882  1.00  0.00           C  
HETATM   35  C27 UNL     1       9.586   2.755   3.270  1.00  0.00           C  
HETATM   36  C28 UNL     1      10.562   3.050   2.354  1.00  0.00           C  
HETATM   37  C29 UNL     1      10.252   2.908   1.009  1.00  0.00           C  
HETATM   38  C30 UNL     1       8.996   2.483   0.634  1.00  0.00           C  
HETATM   39  C31 UNL     1       5.534   2.126   1.673  1.00  0.00           C  
HETATM   40  C32 UNL     1       4.267   1.785   1.194  1.00  0.00           C  
HETATM   41  C33 UNL     1       1.251  -0.367   0.957  1.00  0.00           C  
HETATM   42  O6  UNL     1       1.214   0.700   1.620  1.00  0.00           O  
HETATM   43  H1  UNL     1      -1.881  -1.170  -3.869  1.00  0.00           H  
HETATM   44  H2  UNL     1      -3.589  -1.690  -4.030  1.00  0.00           H  
HETATM   45  H3  UNL     1      -3.223   0.028  -3.527  1.00  0.00           H  
HETATM   46  H4  UNL     1      -3.870   0.231  -1.311  1.00  0.00           H  
HETATM   47  H5  UNL     1      -4.734  -1.452   1.925  1.00  0.00           H  
HETATM   48  H6  UNL     1      -5.464  -2.301  -1.398  1.00  0.00           H  
HETATM   49  H7  UNL     1      -7.488  -1.727  -2.712  1.00  0.00           H  
HETATM   50  H8  UNL     1     -10.302   0.018  -1.475  1.00  0.00           H  
HETATM   51  H9  UNL     1      -9.456  -0.687  -2.930  1.00  0.00           H  
HETATM   52  H10 UNL     1      -9.974   2.253  -4.509  1.00  0.00           H  
HETATM   53  H11 UNL     1      -8.561   1.821   1.409  1.00  0.00           H  
HETATM   54  H12 UNL     1      -6.587   0.534   1.526  1.00  0.00           H  
HETATM   55  H13 UNL     1      -0.902  -0.843  -0.540  1.00  0.00           H  
HETATM   56  H14 UNL     1      -0.096  -1.257   2.347  1.00  0.00           H  
HETATM   57  H15 UNL     1       0.724  -3.014   0.019  1.00  0.00           H  
HETATM   58  H16 UNL     1       0.133  -3.486   1.637  1.00  0.00           H  
HETATM   59  H17 UNL     1       2.290  -3.644   2.331  1.00  0.00           H  
HETATM   60  H18 UNL     1       2.266  -1.837   2.293  1.00  0.00           H  
HETATM   61  H19 UNL     1       3.365  -3.688   0.212  1.00  0.00           H  
HETATM   62  H20 UNL     1       4.157  -2.271   1.025  1.00  0.00           H  
HETATM   63  H21 UNL     1       2.064  -2.243  -1.229  1.00  0.00           H  
HETATM   64  H22 UNL     1       3.691  -1.577  -1.147  1.00  0.00           H  
HETATM   65  H23 UNL     1       2.135   1.521  -0.352  1.00  0.00           H  
HETATM   66  H24 UNL     1       2.933   0.619  -1.669  1.00  0.00           H  
HETATM   67  H25 UNL     1       5.257   0.106  -1.543  1.00  0.00           H  
HETATM   68  H26 UNL     1       7.471   0.734  -0.632  1.00  0.00           H  
HETATM   69  H27 UNL     1       7.535   2.095   3.607  1.00  0.00           H  
HETATM   70  H28 UNL     1       9.817   2.863   4.339  1.00  0.00           H  
HETATM   71  H29 UNL     1      11.564   3.389   2.635  1.00  0.00           H  
HETATM   72  H30 UNL     1      11.052   3.151   0.309  1.00  0.00           H  
HETATM   73  H31 UNL     1       8.783   2.386  -0.427  1.00  0.00           H  
HETATM   74  H32 UNL     1       5.612   2.712   2.590  1.00  0.00           H  
HETATM   75  H33 UNL     1       3.389   2.130   1.756  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    3    4
CONECT    4    5   46
CONECT    5    6    6   19
CONECT    6    7   47
CONECT    7    8    8   18
CONECT    8    9   48
CONECT    9   10   10   49
CONECT   10   11   15
CONECT   11   12   50   51
CONECT   12   13   13   14
CONECT   14   52
CONECT   15   16   18   18
CONECT   16   17   17   53
CONECT   18   54
CONECT   19   20   20   21
CONECT   21   22   55
CONECT   22   23   41   56
CONECT   23   24   57   58
CONECT   24   25   59   60
CONECT   25   26   61   62
CONECT   26   27   63   64
CONECT   27   28   41
CONECT   28   29   65   66
CONECT   29   30   30   40
CONECT   30   31   67
CONECT   31   32   32   68
CONECT   32   33   39
CONECT   33   34   34   38
CONECT   34   35   69
CONECT   35   36   36   70
CONECT   36   37   71
CONECT   37   38   38   72
CONECT   38   73
CONECT   39   40   40   74
CONECT   40   75
CONECT   41   42   42
END

HMDB0257349
     RDKit          3D
[4-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]am...
 75 78  0  0  0  0  0  0  0  0999 V2000
   -2.8995   -1.0192   -3.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955   -1.5024   -2.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869   -2.6156   -1.8636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488   -0.7033   -1.0541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887   -1.0703    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6718   -1.1722    0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8804   -0.9143    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1703   -1.5285   -1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2887   -1.2358   -1.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1720   -0.2864   -1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3987    0.0791   -2.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2164    1.3857   -2.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0881    1.9615   -2.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1991    1.9623   -3.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9242    0.3537   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8039    1.3684    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8471    1.7972   -0.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7741    0.0312    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753   -1.2774    1.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3285   -1.6061    2.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987   -1.1251    0.4795 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849   -1.3367    1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520   -2.7426    1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415   -2.7587    1.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021   -2.6591    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -1.7840   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   -0.4994   -0.0261 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8863    0.6958   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858    1.0593    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    0.6780   -0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5653    1.0375   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6992    1.7705    1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9981    2.1820    1.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3198    2.3290    2.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5859    2.7553    3.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5625    3.0498    2.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2516    2.9078    1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.4826    0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5338    2.1260    1.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669    1.7850    1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507   -0.3671    0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    0.7000    1.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810   -1.1698   -3.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5887   -1.6905   -4.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233    0.0282   -3.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8695    0.2314   -1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336   -1.4518    1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4639   -2.3012   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4879   -1.7274   -2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3017    0.0184   -1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4558   -0.6872   -2.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9735    2.2529   -4.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5611    1.8210    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5866    0.5344    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -0.8425   -0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963   -1.2569    2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239   -3.0142    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332   -3.4862    1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903   -3.6437    2.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660   -1.8366    2.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653   -3.6876    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -2.2715    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637   -2.2435   -1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6913   -1.5771   -1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355    1.5207   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329    0.6193   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2570    0.1061   -1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712    0.7342   -0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5349    2.0951    3.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8173    2.8634    4.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5639    3.3894    2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0520    3.1507    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7827    2.3859   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123    2.7125    2.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887    2.1305    1.7563 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  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  2  0
 15 18  2  0
  5 19  1  0
 19 20  2  0
 19 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  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 32 39  1  0
 39 40  2  0
 27 41  1  0
 41 42  2  0
 18  7  1  0
 41 22  1  0
 40 29  1  0
 38 33  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  6 47  1  0
  8 48  1  0
  9 49  1  0
 11 50  1  0
 11 51  1  0
 14 52  1  0
 16 53  1  0
 18 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 28 65  1  0
 28 66  1  0
 30 67  1  0
 31 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
 40 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[4-(2-{[1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]-C-hydroxycarbonimidoyl}-2-[(1-hydroxyethylidene)amino]eth-1-en-1-yl)-2-formylphenyl]acetate	Generator
[4-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetate	Generator

Chemical Formula

C₃₃H₃₃N₃O₆

Average Molecular Weight

567.642

Monoisotopic Molecular Weight

567.236935795

IUPAC Name

2-[4-(2-{[1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoeth-1-en-1-yl)-2-formylphenyl]acetic acid

Traditional Name

(4-{2-[(1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl)carbamoyl]-2-acetamidoeth-1-en-1-yl}-2-formylphenyl)acetic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C33H33N3O6/c1-22(38)34-30(18-24-12-15-27(19-31(39)40)28(17-24)21-37)32(41)35-29-9-5-6-16-36(33(29)42)20-23-10-13-26(14-11-23)25-7-3-2-4-8-25/h2-4,7-8,10-15,17-18,21,29H,5-6,9,16,19-20H2,1H3,(H,34,38)(H,35,41)(H,39,40)

InChI Key

NKMPOVPTYDXGEC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Biphenyl
Benzaldehyde
Benzoyl
Caprolactam
Azepane
Aryl-aldehyde
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Azacycle
Organoheterocyclic compound
Carboximidic acid
Carboximidic acid derivative
Organic 1,3-dipolar compound
Carboxylic acid
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aldehyde
Organooxygen compound
Organonitrogen 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	3.73	ALOGPS
logP	3.12	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	3.71	ChemAxon
pKa (Strongest Basic)	-0.78	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	160.08 m³·mol⁻¹	ChemAxon
Polarizability	61.75 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]+	221.141	30932474
DeepCCS	[M-H]-	218.746	30932474
DeepCCS	[M-2H]-	251.631	30932474
DeepCCS	[M+Na]+	227.054	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[4-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic acid	CC(=O)NC(=CC1=CC(C=O)=C(CC(O)=O)C=C1)C(=O)NC1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O	6614.8	Standard polar	33892256
[4-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic acid	CC(=O)NC(=CC1=CC(C=O)=C(CC(O)=O)C=C1)C(=O)NC1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O	3557.7	Standard non polar	33892256
[4-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic acid	CC(=O)NC(=CC1=CC(C=O)=C(CC(O)=O)C=C1)C(=O)NC1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O	5436.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[4-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic acid,2TMS,isomer #1	CC(=O)N(C(=CC1=CC=C(CC(=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	4869.5	Semi standard non polar	33892256
[4-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic acid,2TMS,isomer #1	CC(=O)N(C(=CC1=CC=C(CC(=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	4884.8	Standard non polar	33892256
[4-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic acid,2TMS,isomer #1	CC(=O)N(C(=CC1=CC=C(CC(=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	6601.1	Standard polar	33892256
[4-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic acid,2TMS,isomer #2	CC(=O)NC(=CC1=CC=C(CC(=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	4933.4	Semi standard non polar	33892256
[4-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic acid,2TMS,isomer #2	CC(=O)NC(=CC1=CC=C(CC(=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	4791.9	Standard non polar	33892256
[4-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic acid,2TMS,isomer #2	CC(=O)NC(=CC1=CC=C(CC(=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	6599.4	Standard polar	33892256
[4-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic acid,2TMS,isomer #3	CC(=O)N(C(=CC1=CC=C(CC(=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	4874.9	Semi standard non polar	33892256
[4-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic acid,2TMS,isomer #3	CC(=O)N(C(=CC1=CC=C(CC(=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	4682.0	Standard non polar	33892256
[4-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic acid,2TMS,isomer #3	CC(=O)N(C(=CC1=CC=C(CC(=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	6502.9	Standard polar	33892256
[4-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic acid,3TMS,isomer #1	CC(=O)N(C(=CC1=CC=C(CC(=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	4754.8	Semi standard non polar	33892256
[4-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic acid,3TMS,isomer #1	CC(=O)N(C(=CC1=CC=C(CC(=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	4615.4	Standard non polar	33892256
[4-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic acid,3TMS,isomer #1	CC(=O)N(C(=CC1=CC=C(CC(=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	6146.4	Standard polar	33892256
[4-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic acid,2TBDMS,isomer #1	CC(=O)N(C(=CC1=CC=C(CC(=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	5315.9	Semi standard non polar	33892256
[4-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic acid,2TBDMS,isomer #1	CC(=O)N(C(=CC1=CC=C(CC(=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	5266.6	Standard non polar	33892256
[4-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic acid,2TBDMS,isomer #1	CC(=O)N(C(=CC1=CC=C(CC(=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	6501.5	Standard polar	33892256
[4-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic acid,2TBDMS,isomer #2	CC(=O)NC(=CC1=CC=C(CC(=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	5399.2	Semi standard non polar	33892256
[4-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic acid,2TBDMS,isomer #2	CC(=O)NC(=CC1=CC=C(CC(=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	5205.7	Standard non polar	33892256
[4-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic acid,2TBDMS,isomer #2	CC(=O)NC(=CC1=CC=C(CC(=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	6501.9	Standard polar	33892256
[4-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic acid,2TBDMS,isomer #3	CC(=O)N(C(=CC1=CC=C(CC(=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	5269.8	Semi standard non polar	33892256
[4-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic acid,2TBDMS,isomer #3	CC(=O)N(C(=CC1=CC=C(CC(=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	5074.4	Standard non polar	33892256
[4-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic acid,2TBDMS,isomer #3	CC(=O)N(C(=CC1=CC=C(CC(=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	6396.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [4-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic 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-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic 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-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic 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-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic 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-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic 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-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic acid (HMDB0257349)

MOL for HMDB0257349 ([4-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic acid)

3D MOL for HMDB0257349 ([4-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic acid)

3D SDF for HMDB0257349 ([4-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic acid)

3D-SDF for HMDB0257349 ([4-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic acid)

PDB for HMDB0257349 ([4-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic acid)

3D PDB for HMDB0257349 ([4-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic acid)

SMILES for HMDB0257349 ([4-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic acid)

INCHI for HMDB0257349 ([4-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic acid)

Structure for HMDB0257349 ([4-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic acid)

3D Structure for HMDB0257349 ([4-((1Z)-2-(Acetylamino)-3-{[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]amino}-3-oxoprop-1-enyl)-2-formylphenyl]acetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra