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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:51:48 UTC

Update Date

2021-09-26 23:01:04 UTC

HMDB ID

HMDB0249919

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2s)-1-[1-(4-Phenylbutanoyl)-L-Prolyl]pyrrolidine-2-Carbonitrile

Description

(2s)-1-[1-(4-Phenylbutanoyl)-L-Prolyl]pyrrolidine-2-Carbonitrile, also known as 4-phenylbutanoyl-prolylcyanopyrrolidine, belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Based on a literature review very few articles have been published on (2s)-1-[1-(4-Phenylbutanoyl)-L-Prolyl]pyrrolidine-2-Carbonitrile. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-1-[1-(4-phenylbutanoyl)-l-prolyl]pyrrolidine-2-carbonitrile is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2s)-1-[1-(4-Phenylbutanoyl)-L-Prolyl]pyrrolidine-2-Carbonitrile 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


  Mrv1652309112108522D          

 25 27  0  0  0  0            999 V2000
   -5.1881   -2.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9332   -3.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1082   -3.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532   -2.6350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5207   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686   -2.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555   -2.9321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971   -1.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491   -0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296   -0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   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
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6233   -4.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1383   -4.7545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  3  0  0  0  0
M  END

HMDB0249919
     RDKit          3D
(2s)-1-[1-(4-Phenylbutanoyl)-L-Prolyl]pyrrolidine-2-Carbonitrile
 50 52  0  0  0  0  0  0  0  0999 V2000
   -2.9459    2.9525   -2.0865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5045    1.9826   -1.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1986    0.7484   -1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050   -0.2264   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2749   -1.5738   -1.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1201   -1.2973   -0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4706   -0.0038   -0.4335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965    0.3903    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522    1.5255    0.3225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240   -0.5635    1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898   -0.7296    2.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6358    0.5381    3.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432    0.5828    3.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -0.0222    2.0687 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506   -0.0694    1.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464    0.4362    2.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0007   -0.7110    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -0.6370    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953    0.7546   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518    0.6137   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4076    0.5598    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7340    0.4317    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1196    0.3552   -1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1827    0.4065   -2.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425    0.5370   -1.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2183    0.8988   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475   -0.1329   -3.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1653   -0.0946   -3.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4181   -2.2044   -2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2584   -2.0635   -2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5117   -2.0856    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1231   -1.1707   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5944   -1.5487    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896   -1.6233    3.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8899   -0.7197    1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494    1.3906    2.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566    0.4145    4.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986   -0.0950    4.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369    1.6099    3.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998   -1.7871    0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504   -0.2421   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629   -1.1437   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933   -1.2435    0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418    1.2854   -0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173    1.3925    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0859    0.6206    1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5037    0.3867    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1578    0.2534   -1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4688    0.3477   -3.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380    0.5739   -2.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  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
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  7  3  1  0
 14 10  1  0
 25 20  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
M  END


  Mrv1652309112108522D          

 25 27  0  0  0  0            999 V2000
   -5.1881   -2.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9332   -3.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1082   -3.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532   -2.6350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5207   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686   -2.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555   -2.9321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971   -1.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491   -0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296   -0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   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
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6233   -4.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1383   -4.7545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249919

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(CCCC1=CC=CC=C1)N1CCCC1C(=O)N1CCCC1C#N

> <INCHI_IDENTIFIER>
InChI=1S/C20H25N3O2/c21-15-17-10-5-13-22(17)20(25)18-11-6-14-23(18)19(24)12-4-9-16-7-2-1-3-8-16/h1-3,7-8,17-18H,4-6,9-14H2

> <INCHI_KEY>
SPXFAUXQZWJGCJ-UHFFFAOYSA-N

> <FORMULA>
C20H25N3O2

> <MOLECULAR_WEIGHT>
339.439

> <EXACT_MASS>
339.194677057

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.365496509557644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.030373462666666

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.851925233827856

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2995235799327327

> <JCHEM_POLAR_SURFACE_AREA>
64.41

> <JCHEM_REFRACTIVITY>
95.51990000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249919
     RDKit          3D
(2s)-1-[1-(4-Phenylbutanoyl)-L-Prolyl]pyrrolidine-2-Carbonitrile
 50 52  0  0  0  0  0  0  0  0999 V2000
   -2.9459    2.9525   -2.0865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5045    1.9826   -1.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1986    0.7484   -1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050   -0.2264   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2749   -1.5738   -1.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1201   -1.2973   -0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4706   -0.0038   -0.4335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965    0.3903    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522    1.5255    0.3225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240   -0.5635    1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898   -0.7296    2.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6358    0.5381    3.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432    0.5828    3.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -0.0222    2.0687 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506   -0.0694    1.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464    0.4362    2.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0007   -0.7110    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -0.6370    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953    0.7546   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518    0.6137   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4076    0.5598    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7340    0.4317    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1196    0.3552   -1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1827    0.4065   -2.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425    0.5370   -1.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2183    0.8988   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475   -0.1329   -3.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1653   -0.0946   -3.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4181   -2.2044   -2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2584   -2.0635   -2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5117   -2.0856    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1231   -1.1707   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5944   -1.5487    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896   -1.6233    3.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8899   -0.7197    1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494    1.3906    2.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566    0.4145    4.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986   -0.0950    4.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369    1.6099    3.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998   -1.7871    0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504   -0.2421   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629   -1.1437   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933   -1.2435    0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418    1.2854   -0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173    1.3925    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0859    0.6206    1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5037    0.3867    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1578    0.2534   -1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4688    0.3477   -3.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380    0.5739   -2.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  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
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  7  3  1  0
 14 10  1  0
 25 20  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -9.684  -4.919   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.209  -6.383   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.669  -6.383   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -7.193  -4.919   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -8.439  -4.013   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.728  -4.443   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.584  -5.473   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.408  -2.936   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.438  -1.792   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.668  -0.458   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.162  -0.778   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   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   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.763  -7.629   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -5.858  -8.875   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24    3   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0249919
HETATM    1  N1  UNL     1      -2.946   2.952  -2.087  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.504   1.983  -1.803  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.199   0.748  -1.459  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.205  -0.226  -2.596  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.275  -1.574  -1.914  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.120  -1.297  -0.416  1.00  0.00           C  
HETATM    7  N2  UNL     1      -3.471  -0.004  -0.434  1.00  0.00           N  
HETATM    8  C6  UNL     1      -2.397   0.390   0.366  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.852   1.525   0.323  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.824  -0.563   1.350  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.890  -0.730   2.443  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.636   0.538   3.269  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.143   0.583   3.304  1.00  0.00           C  
HETATM   14  N3  UNL     1      -0.693  -0.022   2.069  1.00  0.00           N  
HETATM   15  C11 UNL     1       0.651  -0.069   1.642  1.00  0.00           C  
HETATM   16  O2  UNL     1       1.546   0.436   2.353  1.00  0.00           O  
HETATM   17  C12 UNL     1       1.001  -0.711   0.365  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.461  -0.637   0.017  1.00  0.00           C  
HETATM   19  C14 UNL     1       2.995   0.755  -0.124  1.00  0.00           C  
HETATM   20  C15 UNL     1       4.452   0.614  -0.470  1.00  0.00           C  
HETATM   21  C16 UNL     1       5.408   0.560   0.523  1.00  0.00           C  
HETATM   22  C17 UNL     1       6.734   0.432   0.216  1.00  0.00           C  
HETATM   23  C18 UNL     1       7.120   0.355  -1.112  1.00  0.00           C  
HETATM   24  C19 UNL     1       6.183   0.407  -2.134  1.00  0.00           C  
HETATM   25  C20 UNL     1       4.842   0.537  -1.790  1.00  0.00           C  
HETATM   26  H1  UNL     1      -5.218   0.899  -1.093  1.00  0.00           H  
HETATM   27  H2  UNL     1      -3.348  -0.133  -3.280  1.00  0.00           H  
HETATM   28  H3  UNL     1      -5.165  -0.095  -3.170  1.00  0.00           H  
HETATM   29  H4  UNL     1      -3.418  -2.204  -2.207  1.00  0.00           H  
HETATM   30  H5  UNL     1      -5.258  -2.064  -2.073  1.00  0.00           H  
HETATM   31  H6  UNL     1      -3.512  -2.086   0.068  1.00  0.00           H  
HETATM   32  H7  UNL     1      -5.123  -1.171  -0.006  1.00  0.00           H  
HETATM   33  H8  UNL     1      -1.594  -1.549   0.881  1.00  0.00           H  
HETATM   34  H9  UNL     1      -2.690  -1.623   3.050  1.00  0.00           H  
HETATM   35  H10 UNL     1      -3.890  -0.720   1.998  1.00  0.00           H  
HETATM   36  H11 UNL     1      -3.049   1.391   2.719  1.00  0.00           H  
HETATM   37  H12 UNL     1      -3.057   0.415   4.292  1.00  0.00           H  
HETATM   38  H13 UNL     1      -0.799  -0.095   4.139  1.00  0.00           H  
HETATM   39  H14 UNL     1      -0.737   1.610   3.421  1.00  0.00           H  
HETATM   40  H15 UNL     1       0.700  -1.787   0.331  1.00  0.00           H  
HETATM   41  H16 UNL     1       0.450  -0.242  -0.497  1.00  0.00           H  
HETATM   42  H17 UNL     1       2.563  -1.144  -0.982  1.00  0.00           H  
HETATM   43  H18 UNL     1       3.093  -1.244   0.703  1.00  0.00           H  
HETATM   44  H19 UNL     1       2.542   1.285  -0.984  1.00  0.00           H  
HETATM   45  H20 UNL     1       2.917   1.393   0.753  1.00  0.00           H  
HETATM   46  H21 UNL     1       5.086   0.621   1.536  1.00  0.00           H  
HETATM   47  H22 UNL     1       7.504   0.387   0.969  1.00  0.00           H  
HETATM   48  H23 UNL     1       8.158   0.253  -1.401  1.00  0.00           H  
HETATM   49  H24 UNL     1       6.469   0.348  -3.185  1.00  0.00           H  
HETATM   50  H25 UNL     1       4.138   0.574  -2.610  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    7   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   14   33
CONECT   11   12   34   35
CONECT   12   13   36   37
CONECT   13   14   38   39
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   40   41
CONECT   18   19   42   43
CONECT   19   20   44   45
CONECT   20   21   21   25
CONECT   21   22   46
CONECT   22   23   23   47
CONECT   23   24   48
CONECT   24   25   25   49
CONECT   25   50
END

HMDB0249919
     RDKit          3D
(2s)-1-[1-(4-Phenylbutanoyl)-L-Prolyl]pyrrolidine-2-Carbonitrile
 50 52  0  0  0  0  0  0  0  0999 V2000
   -2.9459    2.9525   -2.0865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5045    1.9826   -1.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1986    0.7484   -1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050   -0.2264   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2749   -1.5738   -1.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1201   -1.2973   -0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4706   -0.0038   -0.4335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965    0.3903    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522    1.5255    0.3225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240   -0.5635    1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898   -0.7296    2.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6358    0.5381    3.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432    0.5828    3.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -0.0222    2.0687 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506   -0.0694    1.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464    0.4362    2.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0007   -0.7110    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -0.6370    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953    0.7546   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518    0.6137   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4076    0.5598    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7340    0.4317    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1196    0.3552   -1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1827    0.4065   -2.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425    0.5370   -1.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2183    0.8988   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475   -0.1329   -3.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1653   -0.0946   -3.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4181   -2.2044   -2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2584   -2.0635   -2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5117   -2.0856    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1231   -1.1707   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5944   -1.5487    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896   -1.6233    3.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8899   -0.7197    1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494    1.3906    2.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566    0.4145    4.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986   -0.0950    4.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369    1.6099    3.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998   -1.7871    0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504   -0.2421   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629   -1.1437   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933   -1.2435    0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418    1.2854   -0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173    1.3925    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0859    0.6206    1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5037    0.3867    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1578    0.2534   -1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4688    0.3477   -3.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380    0.5739   -2.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  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
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  7  3  1  0
 14 10  1  0
 25 20  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Phenylbutanoyl-prolylcyanopyrrolidine	HMDB

Chemical Formula

C₂₀H₂₅N₃O₂

Average Molecular Weight

339.439

Monoisotopic Molecular Weight

339.194677057

IUPAC Name

1-[1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

Traditional Name

1-[1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

CAS Registry Number

Not Available

SMILES

O=C(CCCC1=CC=CC=C1)N1CCCC1C(=O)N1CCCC1C#N

InChI Identifier

InChI=1S/C20H25N3O2/c21-15-17-10-5-13-22(17)20(25)18-11-6-14-23(18)19(24)12-4-9-16-7-2-1-3-8-16/h1-3,7-8,17-18H,4-6,9-14H2

InChI Key

SPXFAUXQZWJGCJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
N-acylpyrrolidine
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Azacycle
Organoheterocyclic compound
Nitrile
Carbonitrile
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	2.1	ALOGPS
logP	2.03	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	19.85	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	64.41 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	95.52 m³·mol⁻¹	ChemAxon
Polarizability	37.37 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	179.698	30932474
DeepCCS	[M-H]-	177.34	30932474
DeepCCS	[M-2H]-	210.445	30932474
DeepCCS	[M+Na]+	185.791	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	13.0264 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.02 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2245.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	239.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	190.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	173.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	198.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	490.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	494.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	145.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1113.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	469.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1440.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	282.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	351.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	294.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	194.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2s)-1-[1-(4-Phenylbutanoyl)-L-Prolyl]pyrrolidine-2-Carbonitrile	O=C(CCCC1=CC=CC=C1)N1CCCC1C(=O)N1CCCC1C#N	3301.4	Standard polar	33892256
(2s)-1-[1-(4-Phenylbutanoyl)-L-Prolyl]pyrrolidine-2-Carbonitrile	O=C(CCCC1=CC=CC=C1)N1CCCC1C(=O)N1CCCC1C#N	2954.9	Standard non polar	33892256
(2s)-1-[1-(4-Phenylbutanoyl)-L-Prolyl]pyrrolidine-2-Carbonitrile	O=C(CCCC1=CC=CC=C1)N1CCCC1C(=O)N1CCCC1C#N	3023.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2s)-1-[1-(4-Phenylbutanoyl)-L-Prolyl]pyrrolidine-2-Carbonitrile GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9550000000-e89e3ab3bbf0eaaeaadb	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2s)-1-[1-(4-Phenylbutanoyl)-L-Prolyl]pyrrolidine-2-Carbonitrile GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2s)-1-[1-(4-Phenylbutanoyl)-L-Prolyl]pyrrolidine-2-Carbonitrile 10V, Positive-QTOF	splash10-0006-0049000000-716abfe44cb9d2753d58	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2s)-1-[1-(4-Phenylbutanoyl)-L-Prolyl]pyrrolidine-2-Carbonitrile 20V, Positive-QTOF	splash10-006y-6914000000-c3eb092075152e123e0b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2s)-1-[1-(4-Phenylbutanoyl)-L-Prolyl]pyrrolidine-2-Carbonitrile 40V, Positive-QTOF	splash10-00r6-9500000000-abf06c8ff3eb99f7ccf4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2s)-1-[1-(4-Phenylbutanoyl)-L-Prolyl]pyrrolidine-2-Carbonitrile 10V, Negative-QTOF	splash10-000i-0009000000-eba26196c01d9077cd77	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2s)-1-[1-(4-Phenylbutanoyl)-L-Prolyl]pyrrolidine-2-Carbonitrile 20V, Negative-QTOF	splash10-000i-7539000000-a87c15d1eed91cb0cb7d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2s)-1-[1-(4-Phenylbutanoyl)-L-Prolyl]pyrrolidine-2-Carbonitrile 40V, Negative-QTOF	splash10-0005-9200000000-fa6bf9cf52578a391af3	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

28423321

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

77911614

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 (2s)-1-[1-(4-Phenylbutanoyl)-L-Prolyl]pyrrolidine-2-Carbonitrile (HMDB0249919)

MOL for HMDB0249919 ((2s)-1-[1-(4-Phenylbutanoyl)-L-Prolyl]pyrrolidine-2-Carbonitrile)

3D MOL for HMDB0249919 ((2s)-1-[1-(4-Phenylbutanoyl)-L-Prolyl]pyrrolidine-2-Carbonitrile)

3D SDF for HMDB0249919 ((2s)-1-[1-(4-Phenylbutanoyl)-L-Prolyl]pyrrolidine-2-Carbonitrile)

3D-SDF for HMDB0249919 ((2s)-1-[1-(4-Phenylbutanoyl)-L-Prolyl]pyrrolidine-2-Carbonitrile)

PDB for HMDB0249919 ((2s)-1-[1-(4-Phenylbutanoyl)-L-Prolyl]pyrrolidine-2-Carbonitrile)

3D PDB for HMDB0249919 ((2s)-1-[1-(4-Phenylbutanoyl)-L-Prolyl]pyrrolidine-2-Carbonitrile)

SMILES for HMDB0249919 ((2s)-1-[1-(4-Phenylbutanoyl)-L-Prolyl]pyrrolidine-2-Carbonitrile)

INCHI for HMDB0249919 ((2s)-1-[1-(4-Phenylbutanoyl)-L-Prolyl]pyrrolidine-2-Carbonitrile)

Structure for HMDB0249919 ((2s)-1-[1-(4-Phenylbutanoyl)-L-Prolyl]pyrrolidine-2-Carbonitrile)

3D Structure for HMDB0249919 ((2s)-1-[1-(4-Phenylbutanoyl)-L-Prolyl]pyrrolidine-2-Carbonitrile)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra