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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:36:54 UTC

Update Date

2021-09-26 22:52:13 UTC

HMDB ID

HMDB0244459

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid

Description

3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid, also known as imidaprilat, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on 3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(2-(n-(1-carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic 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

  Mrv1572004221607062D          

 27 28  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9445   -0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0215    1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694    1.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6410    2.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8020    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6090    0.6580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0279    3.3446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4256    3.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1889    0.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 11  1  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 19 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20  2  1  0  0  0  0
 20 10  1  0  0  0  0
 20 18  1  0  0  0  0
 21 14  1  0  0  0  0
 21 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 15  2  0  0  0  0
 23 16  2  0  0  0  0
 24 16  1  0  0  0  0
 25 17  2  0  0  0  0
 26 17  1  0  0  0  0
 27 18  2  0  0  0  0
M  END

HMDB0244459
     RDKit          3D
3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidin...
 50 51  0  0  0  0  0  0  0  0999 V2000
    1.1473   -0.5759   -2.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649   -0.8847   -0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4762   -1.8622   -0.8973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6449   -1.5616   -1.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4489   -0.3908   -1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230   -0.5880    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987    0.6257    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788    1.7212    1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648    2.8705    1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1283    2.9091    1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7831    1.8479    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0643    0.7271    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422   -2.7657   -1.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194   -3.8132   -0.9272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7647   -2.7294   -2.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464   -1.4227    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5375   -2.6100    0.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8095   -0.6686    0.3458 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8880   -1.1574    1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156   -2.1510    1.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0429   -0.3704    1.0217 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3716   -0.5679    1.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6999    0.7287    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1886    0.6613   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851    1.6257    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906    1.1634    1.8986 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8208    2.9810    0.8024 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053   -0.8388   -2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518    0.5096   -2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207   -1.0307   -3.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835    0.0359   -0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486   -2.3960   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -1.4175   -2.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839   -0.3488   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235    0.5626   -1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161   -0.6581    0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030   -1.4561    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0064    1.6696    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2638    3.7104    2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7006    3.7952    1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8461    1.8784    0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5951   -0.1031    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542   -2.6335   -3.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7641    0.4354    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952   -1.1552    2.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0252   -1.0171    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9702    1.6660    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2332    0.7050   -0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9268    0.9850   -1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5370    3.3597    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  4 13  1  0
 13 14  2  0
 13 15  1  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 12  7  1  0
 24 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 15 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 27 50  1  0
M  END

  Mrv1572004221607062D          

 27 28  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9445   -0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0215    1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694    1.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6410    2.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8020    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6090    0.6580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0279    3.3446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4256    3.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1889    0.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 11  1  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 19 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20  2  1  0  0  0  0
 20 10  1  0  0  0  0
 20 18  1  0  0  0  0
 21 14  1  0  0  0  0
 21 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 15  2  0  0  0  0
 23 16  2  0  0  0  0
 24 16  1  0  0  0  0
 25 17  2  0  0  0  0
 26 17  1  0  0  0  0
 27 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244459

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(NC(CCC1=CC=CC=C1)C(O)=O)C(=O)N1C(CN(C)C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N3O6/c1-11(15(22)21-14(17(25)26)10-20(2)18(21)27)19-13(16(23)24)9-8-12-6-4-3-5-7-12/h3-7,11,13-14,19H,8-10H2,1-2H3,(H,23,24)(H,25,26)

> <INCHI_KEY>
VFAVNRVDTAPBNR-UHFFFAOYSA-N

> <FORMULA>
C18H23N3O6

> <MOLECULAR_WEIGHT>
377.397

> <EXACT_MASS>
377.158685473

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.86287769435766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2-[(1-carboxy-3-phenylpropyl)amino]propanoyl}-1-methyl-2-oxoimidazolidine-4-carboxylic acid

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
-1.6827117906227724

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.772431291779487

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.982648336579221

> <JCHEM_PKA_STRONGEST_BASIC>
7.830791912429779

> <JCHEM_POLAR_SURFACE_AREA>
127.25

> <JCHEM_REFRACTIVITY>
93.68619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2-[(1-carboxy-3-phenylpropyl)amino]propanoyl}-1-methyl-2-oxoimidazolidine-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244459
     RDKit          3D
3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidin...
 50 51  0  0  0  0  0  0  0  0999 V2000
    1.1473   -0.5759   -2.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649   -0.8847   -0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4762   -1.8622   -0.8973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6449   -1.5616   -1.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4489   -0.3908   -1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230   -0.5880    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987    0.6257    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788    1.7212    1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648    2.8705    1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1283    2.9091    1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7831    1.8479    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0643    0.7271    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422   -2.7657   -1.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194   -3.8132   -0.9272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7647   -2.7294   -2.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464   -1.4227    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5375   -2.6100    0.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8095   -0.6686    0.3458 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8880   -1.1574    1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156   -2.1510    1.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0429   -0.3704    1.0217 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3716   -0.5679    1.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6999    0.7287    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1886    0.6613   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851    1.6257    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906    1.1634    1.8986 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8208    2.9810    0.8024 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053   -0.8388   -2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518    0.5096   -2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207   -1.0307   -3.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835    0.0359   -0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486   -2.3960   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -1.4175   -2.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839   -0.3488   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235    0.5626   -1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161   -0.6581    0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030   -1.4561    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0064    1.6696    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2638    3.7104    2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7006    3.7952    1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8461    1.8784    0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5951   -0.1031    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542   -2.6335   -3.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7641    0.4354    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952   -1.1552    2.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0252   -1.0171    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9702    1.6660    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2332    0.7050   -0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9268    0.9850   -1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5370    3.3597    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  4 13  1  0
 13 14  2  0
 13 15  1  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 12  7  1  0
 24 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 15 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 27 50  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.963  -0.179   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.107   2.562   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.076   3.706   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.396   5.213   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.830   1.548   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       6.668   3.850   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      12.337   1.228   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      10.669   3.080   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0       9.336   5.390   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      11.252   6.243   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      13.861   5.689   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.686   0.518   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   20                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   12                                                       
CONECT    7    5   12                                                       
CONECT    8    9   12                                                       
CONECT    9    8   13                                                       
CONECT   10   14   20                                                       
CONECT   11    1   15   19                                                  
CONECT   12    6    7    8                                                  
CONECT   13    9   16   19                                                  
CONECT   14   10   17   21                                                  
CONECT   15   11   21   22                                                  
CONECT   16   13   23   24                                                  
CONECT   17   14   25   26                                                  
CONECT   18   20   21   27                                                  
CONECT   19   11   13                                                       
CONECT   20    2   10   18                                                  
CONECT   21   14   15   18                                                  
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0244459
HETATM    1  C1  UNL     1       1.147  -0.576  -2.205  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.565  -0.885  -0.855  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.476  -1.862  -0.897  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.645  -1.562  -1.616  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.449  -0.391  -1.115  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.923  -0.588   0.309  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.699   0.626   0.677  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.079   1.721   1.250  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.765   2.870   1.608  1.00  0.00           C  
HETATM   10  C9  UNL     1      -5.128   2.909   1.376  1.00  0.00           C  
HETATM   11  C10 UNL     1      -5.783   1.848   0.811  1.00  0.00           C  
HETATM   12  C11 UNL     1      -5.064   0.727   0.471  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.542  -2.766  -1.545  1.00  0.00           C  
HETATM   14  O1  UNL     1      -2.219  -3.813  -0.927  1.00  0.00           O  
HETATM   15  O2  UNL     1      -3.765  -2.729  -2.175  1.00  0.00           O  
HETATM   16  C13 UNL     1       1.646  -1.423   0.009  1.00  0.00           C  
HETATM   17  O3  UNL     1       1.538  -2.610   0.478  1.00  0.00           O  
HETATM   18  N2  UNL     1       2.810  -0.669   0.346  1.00  0.00           N  
HETATM   19  C14 UNL     1       3.888  -1.157   1.175  1.00  0.00           C  
HETATM   20  O4  UNL     1       3.816  -2.151   1.936  1.00  0.00           O  
HETATM   21  N3  UNL     1       5.043  -0.370   1.022  1.00  0.00           N  
HETATM   22  C15 UNL     1       6.372  -0.568   1.605  1.00  0.00           C  
HETATM   23  C16 UNL     1       4.700   0.729   0.149  1.00  0.00           C  
HETATM   24  C17 UNL     1       3.189   0.661  -0.013  1.00  0.00           C  
HETATM   25  C18 UNL     1       2.585   1.626   0.968  1.00  0.00           C  
HETATM   26  O5  UNL     1       1.891   1.163   1.899  1.00  0.00           O  
HETATM   27  O6  UNL     1       2.821   2.981   0.802  1.00  0.00           O  
HETATM   28  H1  UNL     1       2.205  -0.839  -2.331  1.00  0.00           H  
HETATM   29  H2  UNL     1       1.052   0.510  -2.384  1.00  0.00           H  
HETATM   30  H3  UNL     1       0.521  -1.031  -3.035  1.00  0.00           H  
HETATM   31  H4  UNL     1       0.184   0.036  -0.396  1.00  0.00           H  
HETATM   32  H5  UNL     1      -0.549  -2.396  -0.035  1.00  0.00           H  
HETATM   33  H6  UNL     1      -1.443  -1.418  -2.688  1.00  0.00           H  
HETATM   34  H7  UNL     1      -3.384  -0.349  -1.740  1.00  0.00           H  
HETATM   35  H8  UNL     1      -1.923   0.563  -1.159  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.016  -0.658   0.945  1.00  0.00           H  
HETATM   37  H10 UNL     1      -3.603  -1.456   0.417  1.00  0.00           H  
HETATM   38  H11 UNL     1      -2.006   1.670   1.423  1.00  0.00           H  
HETATM   39  H12 UNL     1      -3.264   3.710   2.053  1.00  0.00           H  
HETATM   40  H13 UNL     1      -5.701   3.795   1.644  1.00  0.00           H  
HETATM   41  H14 UNL     1      -6.846   1.878   0.630  1.00  0.00           H  
HETATM   42  H15 UNL     1      -5.595  -0.103   0.025  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.854  -2.633  -3.181  1.00  0.00           H  
HETATM   44  H17 UNL     1       6.764   0.435   1.863  1.00  0.00           H  
HETATM   45  H18 UNL     1       6.295  -1.155   2.528  1.00  0.00           H  
HETATM   46  H19 UNL     1       7.025  -1.017   0.833  1.00  0.00           H  
HETATM   47  H20 UNL     1       4.970   1.666   0.661  1.00  0.00           H  
HETATM   48  H21 UNL     1       5.233   0.705  -0.811  1.00  0.00           H  
HETATM   49  H22 UNL     1       2.927   0.985  -1.021  1.00  0.00           H  
HETATM   50  H23 UNL     1       3.537   3.360   0.217  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   16   31
CONECT    3    4   32
CONECT    4    5   13   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8    8   12
CONECT    8    9   38
CONECT    9   10   10   39
CONECT   10   11   40
CONECT   11   12   12   41
CONECT   12   42
CONECT   13   14   14   15
CONECT   15   43
CONECT   16   17   17   18
CONECT   18   19   24
CONECT   19   20   20   21
CONECT   21   22   23
CONECT   22   44   45   46
CONECT   23   24   47   48
CONECT   24   25   49
CONECT   25   26   26   27
CONECT   27   50
END

HMDB0244459
     RDKit          3D
3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidin...
 50 51  0  0  0  0  0  0  0  0999 V2000
    1.1473   -0.5759   -2.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649   -0.8847   -0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4762   -1.8622   -0.8973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6449   -1.5616   -1.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4489   -0.3908   -1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230   -0.5880    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987    0.6257    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788    1.7212    1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648    2.8705    1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1283    2.9091    1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7831    1.8479    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0643    0.7271    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422   -2.7657   -1.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194   -3.8132   -0.9272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7647   -2.7294   -2.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464   -1.4227    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5375   -2.6100    0.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8095   -0.6686    0.3458 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8880   -1.1574    1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156   -2.1510    1.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0429   -0.3704    1.0217 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3716   -0.5679    1.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6999    0.7287    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1886    0.6613   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851    1.6257    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906    1.1634    1.8986 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8208    2.9810    0.8024 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053   -0.8388   -2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518    0.5096   -2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207   -1.0307   -3.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835    0.0359   -0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486   -2.3960   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -1.4175   -2.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839   -0.3488   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235    0.5626   -1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161   -0.6581    0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030   -1.4561    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0064    1.6696    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2638    3.7104    2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7006    3.7952    1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8461    1.8784    0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5951   -0.1031    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542   -2.6335   -3.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7641    0.4354    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952   -1.1552    2.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0252   -1.0171    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9702    1.6660    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2332    0.7050   -0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9268    0.9850   -1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5370    3.3597    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  4 13  1  0
 13 14  2  0
 13 15  1  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 12  7  1  0
 24 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 15 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 27 50  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylate	Generator
3-{2-[(1-carboxy-3-phenylpropyl)amino]propanoyl}-1-methyl-2-oxoimidazolidine-4-carboxylate	HMDB
Imidaprilat, (4S-(3(R(r)),4R))-isomer	HMDB
Imidaprilat	HMDB
Imidaprilat hydrochloride, (4S-(3(r(r)),4R*))	HMDB
Imidaprilat hydrochloride, (4S-(3(s(r)),4R*))-isomer	HMDB
Imidaprilat, monosodium salt, (4S-(3(r(r)),4R*))-isomer	HMDB
3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid	MeSH

Chemical Formula

C₁₈H₂₃N₃O₆

Average Molecular Weight

377.397

Monoisotopic Molecular Weight

377.158685473

IUPAC Name

3-{2-[(1-carboxy-3-phenylpropyl)amino]propanoyl}-1-methyl-2-oxoimidazolidine-4-carboxylic acid

Traditional Name

3-{2-[(1-carboxy-3-phenylpropyl)amino]propanoyl}-1-methyl-2-oxoimidazolidine-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(NC(CCC1=CC=CC=C1)C(O)=O)C(=O)N1C(CN(C)C1=O)C(O)=O

InChI Identifier

InChI=1S/C18H23N3O6/c1-11(15(22)21-14(17(25)26)10-20(2)18(21)27)19-13(16(23)24)9-8-12-6-4-3-5-7-12/h3-7,11,13-14,19H,8-10H2,1-2H3,(H,23,24)(H,25,26)

InChI Key

VFAVNRVDTAPBNR-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Alpha-amino acid amide
Alpha-amino acid
Alpha-amino acid or derivatives
N-acyl urea
Aralkylamine
Ureide
Imidazolidinone
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Dicarboximide
Imidazolidine
Urea
Amino acid
Amino acid or derivatives
Carbonic acid derivative
Carboxylic acid
Secondary aliphatic amine
Azacycle
Organoheterocyclic compound
Secondary amine
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organopnictogen compound
Amine
Organic oxide
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)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.04	ALOGPS
logP	-1.7	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.98	ChemAxon
pKa (Strongest Basic)	7.83	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	127.25 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	93.69 m³·mol⁻¹	ChemAxon
Polarizability	37.86 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	188.15	30932474
DeepCCS	[M-H]-	185.793	30932474
DeepCCS	[M-2H]-	219.84	30932474
DeepCCS	[M+Na]+	195.067	30932474
AllCCS	[M+H]+	189.4	32859911
AllCCS	[M+H-H2O]+	186.7	32859911
AllCCS	[M+NH4]+	192.0	32859911
AllCCS	[M+Na]+	192.7	32859911
AllCCS	[M-H]-	187.8	32859911
AllCCS	[M+Na-2H]-	188.2	32859911
AllCCS	[M+HCOO]-	188.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid	CC(NC(CCC1=CC=CC=C1)C(O)=O)C(=O)N1C(CN(C)C1=O)C(O)=O	4749.3	Standard polar	33892256
3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid	CC(NC(CCC1=CC=CC=C1)C(O)=O)C(=O)N1C(CN(C)C1=O)C(O)=O	3086.5	Standard non polar	33892256
3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid	CC(NC(CCC1=CC=CC=C1)C(O)=O)C(=O)N1C(CN(C)C1=O)C(O)=O	3033.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid,3TMS,isomer #1	CC(C(=O)N1C(=O)N(C)CC1C(=O)O[Si](C)(C)C)N(C(CCC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2922.5	Semi standard non polar	33892256
3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid,3TMS,isomer #1	CC(C(=O)N1C(=O)N(C)CC1C(=O)O[Si](C)(C)C)N(C(CCC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2919.1	Standard non polar	33892256
3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid,3TMS,isomer #1	CC(C(=O)N1C(=O)N(C)CC1C(=O)O[Si](C)(C)C)N(C(CCC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3724.2	Standard polar	33892256
3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid,3TBDMS,isomer #1	CC(C(=O)N1C(=O)N(C)CC1C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3550.1	Semi standard non polar	33892256
3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid,3TBDMS,isomer #1	CC(C(=O)N1C(=O)N(C)CC1C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3503.1	Standard non polar	33892256
3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid,3TBDMS,isomer #1	CC(C(=O)N1C(=O)N(C)CC1C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3917.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-06xx-9333000000-d0427d5990b514aadd5d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	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-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid 10V, Positive-QTOF	splash10-0002-1913000000-e2aad0511137b74e0124	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid 20V, Positive-QTOF	splash10-052b-2921000000-2be6ed3c26d0977d84c0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid 40V, Positive-QTOF	splash10-0007-9510000000-27f2f72d843e33342ba3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid 10V, Negative-QTOF	splash10-0059-0119000000-dd37a1a3edddbaca3c21	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid 20V, Negative-QTOF	splash10-0006-9547000000-401a91dfbe58163821d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid 40V, Negative-QTOF	splash10-0006-9500000000-7f1ff132ac57150cb597	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid 10V, Positive-QTOF	splash10-004i-0009000000-c628c4f50fad41fb4e9e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid 20V, Positive-QTOF	splash10-03e9-1924000000-b08cf5f8b3ae621cba7e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid 40V, Positive-QTOF	splash10-0cdl-2920000000-1fba1a5840b30b53f61a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid 10V, Negative-QTOF	splash10-004i-0109000000-6b96d1b13ffbadac6352	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid 20V, Negative-QTOF	splash10-0059-2839000000-9766aedd130afc49dd59	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid 40V, Negative-QTOF	splash10-0006-6900000000-6c062dca46b369cd7499	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

114378

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129109

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-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid (HMDB0244459)

MOL for HMDB0244459 (3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid)

3D MOL for HMDB0244459 (3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid)

3D SDF for HMDB0244459 (3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid)

3D-SDF for HMDB0244459 (3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid)

PDB for HMDB0244459 (3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid)

3D PDB for HMDB0244459 (3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid)

SMILES for HMDB0244459 (3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid)

INCHI for HMDB0244459 (3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid)

Structure for HMDB0244459 (3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid)

3D Structure for HMDB0244459 (3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra