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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:37:58 UTC

Update Date

2021-09-26 23:13:03 UTC

HMDB ID

HMDB0256991

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pyroglutamyl-phenylalanyl-prolinamide

Description

5-hydroxy-N-{1-[2-(C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl}-3,4-dihydro-2H-pyrrole-2-carboximidic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on 5-hydroxy-N-{1-[2-(C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl}-3,4-dihydro-2H-pyrrole-2-carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pyroglutamyl-phenylalanyl-prolinamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pyroglutamyl-phenylalanyl-prolinamide 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


  Mrv1533004231514342D          

 27 29  0  0  0  0            999 V2000
   -0.9091   -0.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507    0.3695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   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 O   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 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   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    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
    0.0000   -2.4750    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586   -0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6985   -1.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260   -1.5731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 22 27  1  0  0  0  0
M  END

HMDB0256991
     RDKit          3D
Pyroglutamyl-phenylalanyl-prolinamide
 51 53  0  0  0  0  0  0  0  0999 V2000
   -4.6886   -1.0834    1.9108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4301   -0.5567    1.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773    0.1867    2.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564   -0.9278    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0020   -0.6701   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1577   -0.3125   -2.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9991    0.4849   -1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415   -0.2691   -0.2791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -0.3697    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443   -1.0872    1.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741    0.2524   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8794    1.6657    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1556    2.5980    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587    3.2582   -1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178    4.1712   -1.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967    4.4616   -0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057    3.8222    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2548    2.9156    0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084   -0.4468    0.6220 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382   -0.9469   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109   -0.8173   -1.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761   -1.6370    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737   -2.9929    0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0634   -3.6008    1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7961   -3.1009   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9208   -3.5616   -0.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0459   -2.0672   -0.6261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347   -1.9026    2.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5841   -0.6436    1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7095   -2.0351    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6037   -1.5692   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6559    0.1814   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6921    0.3207   -2.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057   -1.2464   -2.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283    0.4114   -2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729    1.5054   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215    0.2136   -1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129    1.5372    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    2.0080    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907    3.0420   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210    4.6731   -2.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322    5.1943   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731    4.0742    1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438    2.4303    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569   -0.5147    1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025   -1.0613    1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0636   -2.9666    1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913   -3.5342    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4774   -3.0831    2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0361   -4.6934    1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1635   -1.7102   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  8  4  1  0
 18 13  1  0
 27 22  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 27 51  1  0
M  END


  Mrv1533004231514342D          

 27 29  0  0  0  0            999 V2000
   -0.9091   -0.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507    0.3695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   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 O   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 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   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    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
    0.0000   -2.4750    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586   -0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6985   -1.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260   -1.5731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256991

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N4O4/c20-17(25)15-7-4-10-23(15)19(27)14(11-12-5-2-1-3-6-12)22-18(26)13-8-9-16(24)21-13/h1-3,5-6,13-15H,4,7-11H2,(H2,20,25)(H,21,24)(H,22,26)

> <INCHI_KEY>
ZETOYWKJNIJFCR-UHFFFAOYSA-N

> <FORMULA>
C19H24N4O4

> <MOLECULAR_WEIGHT>
372.425

> <EXACT_MASS>
372.179755269

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.513619323793904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{2-[(5-oxopyrrolidin-2-yl)formamido]-3-phenylpropanoyl}pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-0.8406583653333335

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.377919429950097

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.413792938622294

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1742617647823717

> <JCHEM_POLAR_SURFACE_AREA>
121.6

> <JCHEM_REFRACTIVITY>
96.81289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2-[(5-oxopyrrolidin-2-yl)formamido]-3-phenylpropanoyl}pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256991
     RDKit          3D
Pyroglutamyl-phenylalanyl-prolinamide
 51 53  0  0  0  0  0  0  0  0999 V2000
   -4.6886   -1.0834    1.9108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4301   -0.5567    1.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773    0.1867    2.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564   -0.9278    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0020   -0.6701   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1577   -0.3125   -2.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9991    0.4849   -1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415   -0.2691   -0.2791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -0.3697    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443   -1.0872    1.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741    0.2524   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8794    1.6657    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1556    2.5980    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587    3.2582   -1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178    4.1712   -1.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967    4.4616   -0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057    3.8222    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2548    2.9156    0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084   -0.4468    0.6220 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382   -0.9469   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109   -0.8173   -1.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761   -1.6370    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737   -2.9929    0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0634   -3.6008    1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7961   -3.1009   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9208   -3.5616   -0.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0459   -2.0672   -0.6261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347   -1.9026    2.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5841   -0.6436    1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7095   -2.0351    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6037   -1.5692   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6559    0.1814   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6921    0.3207   -2.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057   -1.2464   -2.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283    0.4114   -2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729    1.5054   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215    0.2136   -1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129    1.5372    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    2.0080    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907    3.0420   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210    4.6731   -2.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322    5.1943   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731    4.0742    1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438    2.4303    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569   -0.5147    1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025   -1.0613    1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0636   -2.9666    1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913   -3.5342    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4774   -3.0831    2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0361   -4.6934    1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1635   -1.7102   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  8  4  1  0
 18 13  1  0
 27 22  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 27 51  1  0
M  END

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  N   UNK     0      -1.697  -1.847   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -1.377  -0.341   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.521   0.690   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.088   0.135   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.564   1.600   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.104   1.600   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.580   0.135   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.829  -0.778   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.336  -0.458   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.106  -1.792   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.637  -1.953   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       8.075  -2.936   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    4    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   11   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   22                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0256991
HETATM    1  N1  UNL     1      -4.689  -1.083   1.911  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.430  -0.557   1.480  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.777   0.187   2.245  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.956  -0.928   0.118  1.00  0.00           C  
HETATM    5  C3  UNL     1      -4.002  -0.670  -0.917  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.158  -0.312  -2.129  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.999   0.485  -1.482  1.00  0.00           C  
HETATM    8  N2  UNL     1      -1.742  -0.269  -0.279  1.00  0.00           N  
HETATM    9  C6  UNL     1      -0.466  -0.370   0.376  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.444  -1.087   1.432  1.00  0.00           O  
HETATM   11  C7  UNL     1       0.774   0.252  -0.052  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.879   1.666   0.476  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.156   2.598   0.078  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.059   3.258  -1.145  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.018   4.171  -1.536  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.097   4.462  -0.739  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.206   3.822   0.465  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.255   2.916   0.855  1.00  0.00           C  
HETATM   19  N3  UNL     1       1.908  -0.447   0.622  1.00  0.00           N  
HETATM   20  C15 UNL     1       2.938  -0.947  -0.210  1.00  0.00           C  
HETATM   21  O3  UNL     1       2.911  -0.817  -1.463  1.00  0.00           O  
HETATM   22  C16 UNL     1       4.076  -1.637   0.396  1.00  0.00           C  
HETATM   23  C17 UNL     1       3.674  -2.993   0.937  1.00  0.00           C  
HETATM   24  C18 UNL     1       5.063  -3.601   1.188  1.00  0.00           C  
HETATM   25  C19 UNL     1       5.796  -3.101  -0.004  1.00  0.00           C  
HETATM   26  O4  UNL     1       6.921  -3.562  -0.370  1.00  0.00           O  
HETATM   27  N4  UNL     1       5.046  -2.067  -0.626  1.00  0.00           N  
HETATM   28  H1  UNL     1      -4.735  -1.903   2.539  1.00  0.00           H  
HETATM   29  H2  UNL     1      -5.584  -0.644   1.596  1.00  0.00           H  
HETATM   30  H3  UNL     1      -2.710  -2.035   0.119  1.00  0.00           H  
HETATM   31  H4  UNL     1      -4.604  -1.569  -1.039  1.00  0.00           H  
HETATM   32  H5  UNL     1      -4.656   0.181  -0.601  1.00  0.00           H  
HETATM   33  H6  UNL     1      -3.692   0.321  -2.845  1.00  0.00           H  
HETATM   34  H7  UNL     1      -2.806  -1.246  -2.575  1.00  0.00           H  
HETATM   35  H8  UNL     1      -1.128   0.411  -2.162  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.373   1.505  -1.325  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.921   0.214  -1.152  1.00  0.00           H  
HETATM   38  H11 UNL     1       0.913   1.537   1.605  1.00  0.00           H  
HETATM   39  H12 UNL     1       1.906   2.008   0.203  1.00  0.00           H  
HETATM   40  H13 UNL     1       0.791   3.042  -1.794  1.00  0.00           H  
HETATM   41  H14 UNL     1      -0.921   4.673  -2.491  1.00  0.00           H  
HETATM   42  H15 UNL     1      -2.832   5.194  -1.093  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.073   4.074   1.074  1.00  0.00           H  
HETATM   44  H17 UNL     1      -1.344   2.430   1.797  1.00  0.00           H  
HETATM   45  H18 UNL     1       1.857  -0.515   1.652  1.00  0.00           H  
HETATM   46  H19 UNL     1       4.602  -1.061   1.188  1.00  0.00           H  
HETATM   47  H20 UNL     1       3.064  -2.967   1.837  1.00  0.00           H  
HETATM   48  H21 UNL     1       3.191  -3.534   0.086  1.00  0.00           H  
HETATM   49  H22 UNL     1       5.477  -3.083   2.072  1.00  0.00           H  
HETATM   50  H23 UNL     1       5.036  -4.693   1.257  1.00  0.00           H  
HETATM   51  H24 UNL     1       5.163  -1.710  -1.576  1.00  0.00           H  
CONECT    1    2   28   29
CONECT    2    3    3    4
CONECT    4    5    8   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   19   37
CONECT   12   13   38   39
CONECT   13   14   14   18
CONECT   14   15   40
CONECT   15   16   16   41
CONECT   16   17   42
CONECT   17   18   18   43
CONECT   18   44
CONECT   19   20   45
CONECT   20   21   21   22
CONECT   22   23   27   46
CONECT   23   24   47   48
CONECT   24   25   49   50
CONECT   25   26   26   27
CONECT   27   51
END

HMDB0256991
     RDKit          3D
Pyroglutamyl-phenylalanyl-prolinamide
 51 53  0  0  0  0  0  0  0  0999 V2000
   -4.6886   -1.0834    1.9108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4301   -0.5567    1.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773    0.1867    2.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564   -0.9278    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0020   -0.6701   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1577   -0.3125   -2.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9991    0.4849   -1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415   -0.2691   -0.2791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -0.3697    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443   -1.0872    1.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741    0.2524   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8794    1.6657    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1556    2.5980    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587    3.2582   -1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178    4.1712   -1.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967    4.4616   -0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057    3.8222    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2548    2.9156    0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084   -0.4468    0.6220 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382   -0.9469   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109   -0.8173   -1.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761   -1.6370    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737   -2.9929    0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0634   -3.6008    1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7961   -3.1009   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9208   -3.5616   -0.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0459   -2.0672   -0.6261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347   -1.9026    2.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5841   -0.6436    1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7095   -2.0351    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6037   -1.5692   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6559    0.1814   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6921    0.3207   -2.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057   -1.2464   -2.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283    0.4114   -2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729    1.5054   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215    0.2136   -1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129    1.5372    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    2.0080    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907    3.0420   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210    4.6731   -2.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322    5.1943   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731    4.0742    1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438    2.4303    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569   -0.5147    1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025   -1.0613    1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0636   -2.9666    1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913   -3.5342    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4774   -3.0831    2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0361   -4.6934    1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1635   -1.7102   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  8  4  1  0
 18 13  1  0
 27 22  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 27 51  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-Hydroxy-N-{1-[2-(C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl}-3,4-dihydro-2H-pyrrole-2-carboximidate	Generator

Chemical Formula

C₁₉H₂₄N₄O₄

Average Molecular Weight

372.425

Monoisotopic Molecular Weight

372.179755269

IUPAC Name

1-{2-[(5-oxopyrrolidin-2-yl)formamido]-3-phenylpropanoyl}pyrrolidine-2-carboxamide

Traditional Name

1-{2-[(5-oxopyrrolidin-2-yl)formamido]-3-phenylpropanoyl}pyrrolidine-2-carboxamide

CAS Registry Number

Not Available

SMILES

NC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCC(=O)N1

InChI Identifier

InChI=1S/C19H24N4O4/c20-17(25)15-7-4-10-23(15)19(27)14(11-12-5-2-1-3-6-12)22-18(26)13-8-9-16(24)21-13/h1-3,5-6,13-15H,4,7-11H2,(H2,20,25)(H,21,24)(H,22,26)

InChI Key

ZETOYWKJNIJFCR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Monocyclic benzene moiety
Benzenoid
2-pyrrolidone
Pyrrolidone
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Lactam
Primary carboxylic acid amide
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.58	ALOGPS
logP	-0.84	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	11.41	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	96.81 m³·mol⁻¹	ChemAxon
Polarizability	37.51 Å³	ChemAxon
Number of Rings	3	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]+	178.798	30932474
DeepCCS	[M-H]-	176.441	30932474
DeepCCS	[M-2H]-	210.385	30932474
DeepCCS	[M+Na]+	185.613	30932474
AllCCS	[M+H]+	187.8	32859911
AllCCS	[M+H-H2O]+	185.1	32859911
AllCCS	[M+NH4]+	190.3	32859911
AllCCS	[M+Na]+	191.0	32859911
AllCCS	[M-H]-	186.0	32859911
AllCCS	[M+Na-2H]-	186.1	32859911
AllCCS	[M+HCOO]-	186.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pyroglutamyl-phenylalanyl-prolinamide	NC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCC(=O)N1	4105.8	Standard polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide	NC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCC(=O)N1	2977.1	Standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide	NC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCC(=O)N1	3600.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pyroglutamyl-phenylalanyl-prolinamide,1TMS,isomer #1	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCC(=O)N1	3391.7	Semi standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,1TMS,isomer #1	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCC(=O)N1	3258.9	Standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,1TMS,isomer #1	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCC(=O)N1	4873.9	Standard polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,1TMS,isomer #2	C[Si](C)(C)N(C(=O)C1CCC(=O)N1)C(CC1=CC=CC=C1)C(=O)N1CCCC1C(N)=O	3383.7	Semi standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,1TMS,isomer #2	C[Si](C)(C)N(C(=O)C1CCC(=O)N1)C(CC1=CC=CC=C1)C(=O)N1CCCC1C(N)=O	3178.2	Standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,1TMS,isomer #2	C[Si](C)(C)N(C(=O)C1CCC(=O)N1)C(CC1=CC=CC=C1)C(=O)N1CCCC1C(N)=O	5107.0	Standard polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,1TMS,isomer #3	C[Si](C)(C)N1C(=O)CCC1C(=O)NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(N)=O	3200.5	Semi standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,1TMS,isomer #3	C[Si](C)(C)N1C(=O)CCC1C(=O)NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(N)=O	3171.1	Standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,1TMS,isomer #3	C[Si](C)(C)N1C(=O)CCC1C(=O)NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(N)=O	4960.7	Standard polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCC(=O)N1)[Si](C)(C)C	3414.7	Semi standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCC(=O)N1)[Si](C)(C)C	3339.1	Standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCC(=O)N1)[Si](C)(C)C	4661.0	Standard polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,2TMS,isomer #2	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	3322.9	Semi standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,2TMS,isomer #2	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	3270.6	Standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,2TMS,isomer #2	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	4603.7	Standard polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,2TMS,isomer #3	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCC(=O)N1[Si](C)(C)C	3193.9	Semi standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,2TMS,isomer #3	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCC(=O)N1[Si](C)(C)C	3277.6	Standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,2TMS,isomer #3	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCC(=O)N1[Si](C)(C)C	4461.1	Standard polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,2TMS,isomer #4	C[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C	3148.0	Semi standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,2TMS,isomer #4	C[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C	3176.1	Standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,2TMS,isomer #4	C[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C	4751.5	Standard polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,3TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CCC(=O)N1)C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3367.7	Semi standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,3TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CCC(=O)N1)C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3355.3	Standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,3TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CCC(=O)N1)C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	4338.1	Standard polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,3TMS,isomer #2	C[Si](C)(C)N1C(=O)CCC1C(=O)NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3256.8	Semi standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,3TMS,isomer #2	C[Si](C)(C)N1C(=O)CCC1C(=O)NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3375.1	Standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,3TMS,isomer #2	C[Si](C)(C)N1C(=O)CCC1C(=O)NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	4236.4	Standard polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,3TMS,isomer #3	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3166.5	Semi standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,3TMS,isomer #3	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3293.7	Standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,3TMS,isomer #3	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4200.8	Standard polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,4TMS,isomer #1	C[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3270.0	Semi standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,4TMS,isomer #1	C[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3399.7	Standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,4TMS,isomer #1	C[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3957.8	Standard polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCC(=O)N1	3652.5	Semi standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCC(=O)N1	3456.1	Standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCC(=O)N1	4884.8	Standard polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1CCC(=O)N1)C(CC1=CC=CC=C1)C(=O)N1CCCC1C(N)=O	3610.3	Semi standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1CCC(=O)N1)C(CC1=CC=CC=C1)C(=O)N1CCCC1C(N)=O	3386.1	Standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1CCC(=O)N1)C(CC1=CC=CC=C1)C(=O)N1CCCC1C(N)=O	5096.3	Standard polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)CCC1C(=O)NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(N)=O	3518.6	Semi standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)CCC1C(=O)NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(N)=O	3385.1	Standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)CCC1C(=O)NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(N)=O	4979.4	Standard polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	3853.3	Semi standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	3701.0	Standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	4650.2	Standard polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	3788.3	Semi standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	3636.0	Standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	4622.6	Standard polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C	3723.1	Semi standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C	3656.8	Standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C	4506.4	Standard polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C	3689.4	Semi standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C	3581.5	Standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C	4747.2	Standard polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CCC(=O)N1)C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4032.4	Semi standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CCC(=O)N1)C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3878.7	Standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CCC(=O)N1)C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4393.0	Standard polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)CCC1C(=O)NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3985.3	Semi standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)CCC1C(=O)NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3910.0	Standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)CCC1C(=O)NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4298.4	Standard polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3849.4	Semi standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3837.2	Standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4321.3	Standard polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4170.4	Semi standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4080.4	Standard non polar	33892256
Pyroglutamyl-phenylalanyl-prolinamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4105.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pyroglutamyl-phenylalanyl-prolinamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9261000000-c4b7426c8745bdd3ecb2	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyroglutamyl-phenylalanyl-prolinamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	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

13386176

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14021549

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 Pyroglutamyl-phenylalanyl-prolinamide (HMDB0256991)

MOL for HMDB0256991 (Pyroglutamyl-phenylalanyl-prolinamide)

3D MOL for HMDB0256991 (Pyroglutamyl-phenylalanyl-prolinamide)

3D SDF for HMDB0256991 (Pyroglutamyl-phenylalanyl-prolinamide)

3D-SDF for HMDB0256991 (Pyroglutamyl-phenylalanyl-prolinamide)

PDB for HMDB0256991 (Pyroglutamyl-phenylalanyl-prolinamide)

3D PDB for HMDB0256991 (Pyroglutamyl-phenylalanyl-prolinamide)

SMILES for HMDB0256991 (Pyroglutamyl-phenylalanyl-prolinamide)

INCHI for HMDB0256991 (Pyroglutamyl-phenylalanyl-prolinamide)

Structure for HMDB0256991 (Pyroglutamyl-phenylalanyl-prolinamide)

3D Structure for HMDB0256991 (Pyroglutamyl-phenylalanyl-prolinamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra