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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:54:37 UTC

Update Date

2021-09-26 23:09:59 UTC

HMDB ID

HMDB0255305

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid

Description

N-6022 belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond. Based on a literature review very few articles have been published on N-6022. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(5-(4-(1h-imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1h-pyrrol-2-yl)propanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic 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

  Mrv0541 05031415122D          

 31 34  0  0  0  0            999 V2000
    4.6448   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486   -1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    0.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    3.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010   -0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    3.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163   -0.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7725    0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -2.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    0.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1702   -0.0788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    4.5079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.2384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076   -2.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570   -3.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7286    1.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 13 12  2  0  0  0  0
 16  1  1  0  0  0  0
 16 14  2  0  0  0  0
 17  2  2  0  0  0  0
 17  3  1  0  0  0  0
 18  4  2  0  0  0  0
 18 14  1  0  0  0  0
 19  5  2  0  0  0  0
 19  6  1  0  0  0  0
 20  7  2  0  0  0  0
 20  8  1  0  0  0  0
 21  9  2  0  0  0  0
 21 16  1  0  0  0  0
 22 10  2  0  0  0  0
 22 17  1  0  0  0  0
 23 11  1  0  0  0  0
 24 18  1  0  0  0  0
 25 24  1  0  0  0  0
 26 12  1  0  0  0  0
 26 15  2  0  0  0  0
 27 13  1  0  0  0  0
 27 15  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 28 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 23  2  0  0  0  0
 30 23  1  0  0  0  0
 31 24  2  0  0  0  0
M  END

HMDB0255305
     RDKit          3D
3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-...
 53 56  0  0  0  0  0  0  0  0999 V2000
   -1.0095    0.4914    2.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561   -0.4402    1.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9821   -1.6770    2.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032   -2.5578    1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9507   -3.8514    1.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3387   -4.7438    0.4417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0952   -4.2136    2.6544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777   -2.1504   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -0.9107   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3242   -0.0171    0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8079    1.2779    0.1562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919    2.3347    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294    2.2632    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0521    1.9162   -0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0981    2.8152   -1.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7822    2.4832   -2.7544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4188    4.0005   -1.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9654    3.4440   -0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3354    3.0365   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119    1.6378   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334    0.8636   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021    1.4900   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9918    0.8062   -0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -0.5379   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3113   -1.2234   -0.6698 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1754   -1.1746   -1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2521   -1.9965   -1.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267   -2.5379   -0.2090 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8481   -2.0645    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219   -1.1492   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176   -0.4554    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813    0.7010    3.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014    1.4640    2.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921    0.0023    3.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0640   -1.9601    3.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1088   -5.7524    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8491   -4.3572   -0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059   -2.8334   -1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737   -0.6383   -1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210    1.5383    1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4622    3.2486    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9901    0.8400   -0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0979    1.9724   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738    4.8289   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086    4.4633   -0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    3.6484   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634    2.5429   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450    1.3768   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -0.5636   -2.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0823   -2.1236   -2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4002   -2.3301    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9400   -2.2028    0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619   -1.0245    0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  4  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 12 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 24 30  1  0
 30 31  2  0
 10  2  1  0
 20 11  1  0
 31 21  1  0
 29 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
  9 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 22 47  1  0
 23 48  1  0
 26 49  1  0
 27 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
M  END

  Mrv0541 05031415122D          

 31 34  0  0  0  0            999 V2000
    4.6448   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486   -1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    0.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    3.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010   -0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    3.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163   -0.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7725    0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -2.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    0.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1702   -0.0788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    4.5079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.2384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076   -2.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570   -3.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7286    1.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 13 12  2  0  0  0  0
 16  1  1  0  0  0  0
 16 14  2  0  0  0  0
 17  2  2  0  0  0  0
 17  3  1  0  0  0  0
 18  4  2  0  0  0  0
 18 14  1  0  0  0  0
 19  5  2  0  0  0  0
 19  6  1  0  0  0  0
 20  7  2  0  0  0  0
 20  8  1  0  0  0  0
 21  9  2  0  0  0  0
 21 16  1  0  0  0  0
 22 10  2  0  0  0  0
 22 17  1  0  0  0  0
 23 11  1  0  0  0  0
 24 18  1  0  0  0  0
 25 24  1  0  0  0  0
 26 12  1  0  0  0  0
 26 15  2  0  0  0  0
 27 13  1  0  0  0  0
 27 15  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 28 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 23  2  0  0  0  0
 30 23  1  0  0  0  0
 31 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255305

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(=CC=C1N1C(CCC(O)=O)=CC=C1C1=CC=C(C=C1)N1C=CN=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30)

> <INCHI_KEY>
YVPGZQLRPAGKLA-UHFFFAOYSA-N

> <FORMULA>
C24H22N4O3

> <MOLECULAR_WEIGHT>
414.4565

> <EXACT_MASS>
414.16919059

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.251901818647106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(1H-imidazol-1-yl)phenyl]-1H-pyrrol-2-yl]propanoic acid

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
0.7627384180066485

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.193379368720265

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.733990552313519

> <JCHEM_PKA_STRONGEST_BASIC>
6.440709140338262

> <JCHEM_POLAR_SURFACE_AREA>
103.14000000000001

> <JCHEM_REFRACTIVITY>
138.8322

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(imidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255305
     RDKit          3D
3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-...
 53 56  0  0  0  0  0  0  0  0999 V2000
   -1.0095    0.4914    2.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561   -0.4402    1.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9821   -1.6770    2.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032   -2.5578    1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9507   -3.8514    1.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3387   -4.7438    0.4417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0952   -4.2136    2.6544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777   -2.1504   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -0.9107   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3242   -0.0171    0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8079    1.2779    0.1562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919    2.3347    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294    2.2632    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0521    1.9162   -0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0981    2.8152   -1.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7822    2.4832   -2.7544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4188    4.0005   -1.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9654    3.4440   -0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3354    3.0365   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119    1.6378   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334    0.8636   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021    1.4900   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9918    0.8062   -0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -0.5379   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3113   -1.2234   -0.6698 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1754   -1.1746   -1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2521   -1.9965   -1.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267   -2.5379   -0.2090 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8481   -2.0645    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219   -1.1492   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176   -0.4554    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813    0.7010    3.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014    1.4640    2.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921    0.0023    3.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0640   -1.9601    3.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1088   -5.7524    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8491   -4.3572   -0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059   -2.8334   -1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737   -0.6383   -1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210    1.5383    1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4622    3.2486    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9901    0.8400   -0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0979    1.9724   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738    4.8289   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086    4.4633   -0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    3.6484   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634    2.5429   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450    1.3768   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -0.5636   -2.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0823   -2.1236   -2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4002   -2.3301    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9400   -2.2028    0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619   -1.0245    0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  4  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 12 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 24 30  1  0
 30 31  2  0
 10  2  1  0
 20 11  1  0
 31 21  1  0
 29 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
  9 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 22 47  1  0
 23 48  1  0
 26 49  1  0
 27 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
M  END

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2    5   17                                                       
CONECT    3    6   17                                                       
CONECT    4    9   18                                                       
CONECT    5    2   19                                                       
CONECT    6    3   19                                                       
CONECT    7   10   20                                                       
CONECT    8   11   20                                                       
CONECT    9    4   21                                                       
CONECT   10    7   22                                                       
CONECT   11    8   23                                                       
CONECT   12   13   26                                                       
CONECT   13   12   27                                                       
CONECT   14   16   18                                                       
CONECT   15   26   27                                                       
CONECT   16    1   14   21                                                  
CONECT   17    2    3   22                                                  
CONECT   18    4   14   24                                                  
CONECT   19    5    6   27                                                  
CONECT   20    7    8   28                                                  
CONECT   21    9   16   28                                                  
CONECT   22   10   17   28                                                  
CONECT   23   11   29   30                                                  
CONECT   24   18   25   31                                                  
CONECT   25   24                                                            
CONECT   26   12   15                                                       
CONECT   27   13   15   19                                                  
CONECT   28   20   21   22                                                  
CONECT   29   23                                                            
CONECT   30   23                                                            
CONECT   31   24                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0255305
HETATM    1  C1  UNL     1      -1.009   0.491   2.865  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.456  -0.440   1.789  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.982  -1.677   2.077  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.403  -2.558   1.096  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.951  -3.851   1.468  1.00  0.00           C  
HETATM    6  N1  UNL     1      -3.339  -4.744   0.442  1.00  0.00           N  
HETATM    7  O1  UNL     1      -3.095  -4.214   2.654  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.278  -2.150  -0.214  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.751  -0.911  -0.507  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.324  -0.017   0.468  1.00  0.00           C  
HETATM   11  N2  UNL     1      -0.808   1.278   0.156  1.00  0.00           N  
HETATM   12  C9  UNL     1      -1.692   2.335   0.158  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.129   2.263   0.493  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.052   1.916  -0.608  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.098   2.815  -1.761  1.00  0.00           C  
HETATM   16  O2  UNL     1      -4.782   2.483  -2.754  1.00  0.00           O  
HETATM   17  O3  UNL     1      -3.419   4.001  -1.780  1.00  0.00           O  
HETATM   18  C13 UNL     1      -0.965   3.444  -0.173  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.335   3.036  -0.369  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.412   1.638  -0.150  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.633   0.864  -0.278  1.00  0.00           C  
HETATM   22  C17 UNL     1       2.802   1.490  -0.700  1.00  0.00           C  
HETATM   23  C18 UNL     1       3.992   0.806  -0.825  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.069  -0.538  -0.533  1.00  0.00           C  
HETATM   25  N3  UNL     1       5.311  -1.223  -0.670  1.00  0.00           N  
HETATM   26  C20 UNL     1       6.175  -1.175  -1.696  1.00  0.00           C  
HETATM   27  C21 UNL     1       7.252  -1.996  -1.412  1.00  0.00           C  
HETATM   28  N4  UNL     1       7.027  -2.538  -0.209  1.00  0.00           N  
HETATM   29  C22 UNL     1       5.848  -2.064   0.235  1.00  0.00           C  
HETATM   30  C23 UNL     1       2.922  -1.149  -0.119  1.00  0.00           C  
HETATM   31  C24 UNL     1       1.718  -0.455   0.007  1.00  0.00           C  
HETATM   32  H1  UNL     1      -1.881   0.701   3.529  1.00  0.00           H  
HETATM   33  H2  UNL     1      -0.701   1.464   2.438  1.00  0.00           H  
HETATM   34  H3  UNL     1      -0.192   0.002   3.433  1.00  0.00           H  
HETATM   35  H4  UNL     1      -2.064  -1.960   3.136  1.00  0.00           H  
HETATM   36  H5  UNL     1      -3.109  -5.752   0.528  1.00  0.00           H  
HETATM   37  H6  UNL     1      -3.849  -4.357  -0.379  1.00  0.00           H  
HETATM   38  H7  UNL     1      -2.606  -2.833  -1.015  1.00  0.00           H  
HETATM   39  H8  UNL     1      -1.674  -0.638  -1.545  1.00  0.00           H  
HETATM   40  H9  UNL     1      -3.321   1.538   1.326  1.00  0.00           H  
HETATM   41  H10 UNL     1      -3.462   3.249   0.916  1.00  0.00           H  
HETATM   42  H11 UNL     1      -3.990   0.840  -0.910  1.00  0.00           H  
HETATM   43  H12 UNL     1      -5.098   1.972  -0.148  1.00  0.00           H  
HETATM   44  H13 UNL     1      -3.774   4.829  -1.288  1.00  0.00           H  
HETATM   45  H14 UNL     1      -1.309   4.463  -0.261  1.00  0.00           H  
HETATM   46  H15 UNL     1       1.186   3.648  -0.643  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.763   2.543  -0.936  1.00  0.00           H  
HETATM   48  H17 UNL     1       4.845   1.377  -1.160  1.00  0.00           H  
HETATM   49  H18 UNL     1       5.988  -0.564  -2.574  1.00  0.00           H  
HETATM   50  H19 UNL     1       8.082  -2.124  -2.089  1.00  0.00           H  
HETATM   51  H20 UNL     1       5.400  -2.330   1.194  1.00  0.00           H  
HETATM   52  H21 UNL     1       2.940  -2.203   0.120  1.00  0.00           H  
HETATM   53  H22 UNL     1       0.862  -1.025   0.351  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3   10
CONECT    3    4   35
CONECT    4    5    8    8
CONECT    5    6    7    7
CONECT    6   36   37
CONECT    8    9   38
CONECT    9   10   10   39
CONECT   10   11
CONECT   11   12   20
CONECT   12   13   18   18
CONECT   13   14   40   41
CONECT   14   15   42   43
CONECT   15   16   16   17
CONECT   17   44
CONECT   18   19   45
CONECT   19   20   20   46
CONECT   20   21
CONECT   21   22   22   31
CONECT   22   23   47
CONECT   23   24   24   48
CONECT   24   25   30
CONECT   25   26   29
CONECT   26   27   27   49
CONECT   27   28   50
CONECT   28   29   29
CONECT   29   51
CONECT   30   31   31   52
CONECT   31   53
END

HMDB0255305
     RDKit          3D
3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-...
 53 56  0  0  0  0  0  0  0  0999 V2000
   -1.0095    0.4914    2.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561   -0.4402    1.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9821   -1.6770    2.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032   -2.5578    1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9507   -3.8514    1.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3387   -4.7438    0.4417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0952   -4.2136    2.6544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777   -2.1504   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -0.9107   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3242   -0.0171    0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8079    1.2779    0.1562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919    2.3347    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294    2.2632    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0521    1.9162   -0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0981    2.8152   -1.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7822    2.4832   -2.7544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4188    4.0005   -1.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9654    3.4440   -0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3354    3.0365   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119    1.6378   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334    0.8636   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021    1.4900   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9918    0.8062   -0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -0.5379   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3113   -1.2234   -0.6698 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1754   -1.1746   -1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2521   -1.9965   -1.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267   -2.5379   -0.2090 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8481   -2.0645    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219   -1.1492   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176   -0.4554    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813    0.7010    3.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014    1.4640    2.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921    0.0023    3.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0640   -1.9601    3.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1088   -5.7524    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8491   -4.3572   -0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059   -2.8334   -1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737   -0.6383   -1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210    1.5383    1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4622    3.2486    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9901    0.8400   -0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0979    1.9724   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738    4.8289   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086    4.4633   -0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    3.6484   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634    2.5429   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450    1.3768   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -0.5636   -2.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0823   -2.1236   -2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4002   -2.3301    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9400   -2.2028    0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619   -1.0245    0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  4  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 12 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 24 30  1  0
 30 31  2  0
 10  2  1  0
 20 11  1  0
 31 21  1  0
 29 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
  9 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 22 47  1  0
 23 48  1  0
 26 49  1  0
 27 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-[1-(4-Carbamoyl-2-methylphenyl)-5-[4-(1H-imidazol-1-yl)phenyl]-1H-pyrrol-2-yl]propanoate	Generator

Chemical Formula

C₂₄H₂₂N₄O₃

Average Molecular Weight

414.4565

Monoisotopic Molecular Weight

414.16919059

IUPAC Name

3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(1H-imidazol-1-yl)phenyl]-1H-pyrrol-2-yl]propanoic acid

Traditional Name

3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(imidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

CC1=CC(=CC=C1N1C(CCC(O)=O)=CC=C1C1=CC=C(C=C1)N1C=CN=C1)C(N)=O

InChI Identifier

InChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30)

InChI Key

YVPGZQLRPAGKLA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Imidazoles

Direct Parent

Phenylimidazoles

Alternative Parents

Substituents

1-phenylimidazole
2-phenylpyrrole
1-phenylpyrrole
Benzamide
Benzoic acid or derivatives
Toluamide
M-toluamide
Imidazolyl carboxylic acid derivative
Benzoyl
Toluene
Benzenoid
Substituted pyrrole
N-substituted imidazole
Monocyclic benzene moiety
Pyrrole
Heteroaromatic compound
Carboxamide group
Primary carboxylic acid amide
Azacycle
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
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)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.2	ALOGPS
logP	0.76	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.73	ChemAxon
pKa (Strongest Basic)	6.44	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.14 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	138.83 m³·mol⁻¹	ChemAxon
Polarizability	44.25 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	190.036	30932474
DeepCCS	[M-H]-	187.678	30932474
DeepCCS	[M-2H]-	221.559	30932474
DeepCCS	[M+Na]+	197.204	30932474
AllCCS	[M+H]+	201.8	32859911
AllCCS	[M+H-H2O]+	199.2	32859911
AllCCS	[M+NH4]+	204.2	32859911
AllCCS	[M+Na]+	204.9	32859911
AllCCS	[M-H]-	201.1	32859911
AllCCS	[M+Na-2H]-	201.0	32859911
AllCCS	[M+HCOO]-	201.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid	CC1=CC(=CC=C1N1C(CCC(O)=O)=CC=C1C1=CC=C(C=C1)N1C=CN=C1)C(N)=O	5727.7	Standard polar	33892256
3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid	CC1=CC(=CC=C1N1C(CCC(O)=O)=CC=C1C1=CC=C(C=C1)N1C=CN=C1)C(N)=O	3161.8	Standard non polar	33892256
3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid	CC1=CC(=CC=C1N1C(CCC(O)=O)=CC=C1C1=CC=C(C=C1)N1C=CN=C1)C(N)=O	4294.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid,2TMS,isomer #1	CC1=CC(C(=O)N[Si](C)(C)C)=CC=C1N1C(CCC(=O)O[Si](C)(C)C)=CC=C1C1=CC=C(N2C=CN=C2)C=C1	4044.1	Semi standard non polar	33892256
3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid,2TMS,isomer #1	CC1=CC(C(=O)N[Si](C)(C)C)=CC=C1N1C(CCC(=O)O[Si](C)(C)C)=CC=C1C1=CC=C(N2C=CN=C2)C=C1	4393.2	Standard non polar	33892256
3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid,2TMS,isomer #1	CC1=CC(C(=O)N[Si](C)(C)C)=CC=C1N1C(CCC(=O)O[Si](C)(C)C)=CC=C1C1=CC=C(N2C=CN=C2)C=C1	5049.0	Standard polar	33892256
3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid,2TMS,isomer #2	CC1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N1C(CCC(=O)O)=CC=C1C1=CC=C(N2C=CN=C2)C=C1	4057.3	Semi standard non polar	33892256
3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid,2TMS,isomer #2	CC1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N1C(CCC(=O)O)=CC=C1C1=CC=C(N2C=CN=C2)C=C1	4411.9	Standard non polar	33892256
3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid,2TMS,isomer #2	CC1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N1C(CCC(=O)O)=CC=C1C1=CC=C(N2C=CN=C2)C=C1	5161.9	Standard polar	33892256
3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid,3TMS,isomer #1	CC1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N1C(CCC(=O)O[Si](C)(C)C)=CC=C1C1=CC=C(N2C=CN=C2)C=C1	3952.3	Semi standard non polar	33892256
3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid,3TMS,isomer #1	CC1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N1C(CCC(=O)O[Si](C)(C)C)=CC=C1C1=CC=C(N2C=CN=C2)C=C1	4383.1	Standard non polar	33892256
3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid,3TMS,isomer #1	CC1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N1C(CCC(=O)O[Si](C)(C)C)=CC=C1C1=CC=C(N2C=CN=C2)C=C1	4747.2	Standard polar	33892256
3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid,2TBDMS,isomer #1	CC1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC=C1N1C(CCC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1C1=CC=C(N2C=CN=C2)C=C1	4462.4	Semi standard non polar	33892256
3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid,2TBDMS,isomer #1	CC1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC=C1N1C(CCC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1C1=CC=C(N2C=CN=C2)C=C1	4783.9	Standard non polar	33892256
3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid,2TBDMS,isomer #1	CC1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC=C1N1C(CCC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1C1=CC=C(N2C=CN=C2)C=C1	5036.2	Standard polar	33892256
3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid,2TBDMS,isomer #2	CC1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N1C(CCC(=O)O)=CC=C1C1=CC=C(N2C=CN=C2)C=C1	4489.1	Semi standard non polar	33892256
3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid,2TBDMS,isomer #2	CC1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N1C(CCC(=O)O)=CC=C1C1=CC=C(N2C=CN=C2)C=C1	4776.1	Standard non polar	33892256
3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid,2TBDMS,isomer #2	CC1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N1C(CCC(=O)O)=CC=C1C1=CC=C(N2C=CN=C2)C=C1	5076.1	Standard polar	33892256
3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid,3TBDMS,isomer #1	CC1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N1C(CCC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1C1=CC=C(N2C=CN=C2)C=C1	4546.9	Semi standard non polar	33892256
3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid,3TBDMS,isomer #1	CC1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N1C(CCC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1C1=CC=C(N2C=CN=C2)C=C1	4965.4	Standard non polar	33892256
3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid,3TBDMS,isomer #1	CC1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N1C(CCC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1C1=CC=C(N2C=CN=C2)C=C1	4778.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-0009000000-69bc638126b0104c0df8	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid 10V, Positive-QTOF	splash10-00kb-0009300000-3d6c99101d74aeed1b83	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid 20V, Positive-QTOF	splash10-0f6t-0009000000-f0b2acac6ae5000bfe23	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid 40V, Positive-QTOF	splash10-0v6r-3019000000-87a7340b62688c1b8a83	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid 10V, Negative-QTOF	splash10-03di-1003900000-22cc366bbab282acf4fb	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid 20V, Negative-QTOF	splash10-02t9-6009400000-1bda4c3bf11f5cf85381	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid 40V, Negative-QTOF	splash10-0006-9000000000-211c71572319151a6a61	2017-07-26	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

DB12206

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26325209

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44623946

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 3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid (HMDB0255305)

MOL for HMDB0255305 (3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid)

3D MOL for HMDB0255305 (3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid)

3D SDF for HMDB0255305 (3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid)

3D-SDF for HMDB0255305 (3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid)

PDB for HMDB0255305 (3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid)

3D PDB for HMDB0255305 (3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid)

SMILES for HMDB0255305 (3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid)

INCHI for HMDB0255305 (3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid)

Structure for HMDB0255305 (3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid)

3D Structure for HMDB0255305 (3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra