Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:45:01 UTC

Update Date

2021-09-26 23:13:14 UTC

HMDB ID

HMDB0257086

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(1-Carboxy-3-carboxanilidopropyl)alanylproline

Description

1-(2-{[1-carboxy-3-(phenyl-C-hydroxycarbonimidoyl)propyl]amino}propanoyl)pyrrolidine-2-carboxylic acid 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 1-(2-{[1-carboxy-3-(phenyl-C-hydroxycarbonimidoyl)propyl]amino}propanoyl)pyrrolidine-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(1-carboxy-3-carboxanilidopropyl)alanylproline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(1-Carboxy-3-carboxanilidopropyl)alanylproline 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


  Mrv1652309112119452D          

 28 29  0  0  0  0            999 V2000
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427   -4.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -3.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232   -4.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -5.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037   -6.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168   -6.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809   -6.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   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  2  0  0  0  0
  3  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
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  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
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END

HMDB0257086
     RDKit          3D
N-(1-Carboxy-3-carboxanilidopropyl)alanylproline
 53 54  0  0  0  0  0  0  0  0999 V2000
    2.4320   -1.6132    1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863   -0.1427    1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8774    0.2877    0.9991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    0.0506   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083   -0.0533    0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5086   -0.3192   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8541   -0.2401    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924   -0.1913    1.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9686   -0.2237   -0.4354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3086   -0.1219    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6209   -0.2728    1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9587   -0.0870    1.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9167    0.2367    0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6329    0.3941   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3182    0.2102   -0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788   -0.9552   -1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257   -1.7725   -1.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091   -1.0453   -2.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160    0.4883    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5350    1.2256   -0.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5104    0.3305    0.1064 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4378   -0.4219    0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3422   -1.0249   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6608    0.2539   -0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3746    1.0248   -0.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5610    2.4348   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9726    2.8394    0.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3302    3.3493   -1.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0727   -2.0876    0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000   -1.8064    2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168   -2.0986    1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581    0.3313    2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428    0.5633    1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703    1.0639   -0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3832   -0.9226    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554    0.8482    1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157   -1.3898   -0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5620    0.3196   -1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8274   -0.2903   -1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9052   -0.5398    2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2416   -0.1955    2.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9480    0.3780    1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4135    0.6510   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0501    0.3207   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137   -1.9278   -2.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292   -1.1755    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    0.2799    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583   -1.4734    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7786   -1.7407   -0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0260    0.0687   -1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4062    0.7924   -0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8849    1.0499   -1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1525    4.3403   -1.0333 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
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  4 16  1  0
 16 17  2  0
 16 18  1  0
  2 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 15 10  1  0
 25 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 18 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 28 53  1  0
M  END


  Mrv1652309112119452D          

 28 29  0  0  0  0            999 V2000
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427   -4.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -3.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232   -4.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -5.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037   -6.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168   -6.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809   -6.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   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  2  0  0  0  0
  3  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
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  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
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257086

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(NC(CCC(=O)NC1=CC=CC=C1)C(O)=O)C(=O)N1CCCC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N3O6/c1-12(17(24)22-11-5-8-15(22)19(27)28)20-14(18(25)26)9-10-16(23)21-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,20H,5,8-11H2,1H3,(H,21,23)(H,25,26)(H,27,28)

> <INCHI_KEY>
WURJETPEVFGNGA-UHFFFAOYSA-N

> <FORMULA>
C19H25N3O6

> <MOLECULAR_WEIGHT>
391.424

> <EXACT_MASS>
391.174335537

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
39.89773277212362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-{[1-carboxy-3-(phenylcarbamoyl)propyl]amino}propanoyl)pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-1.9843316844974692

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.925622569871295

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9779127799235514

> <JCHEM_PKA_STRONGEST_BASIC>
7.604773086599993

> <JCHEM_POLAR_SURFACE_AREA>
136.04

> <JCHEM_REFRACTIVITY>
99.9046

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-{[1-carboxy-3-(phenylcarbamoyl)propyl]amino}propanoyl)pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257086
     RDKit          3D
N-(1-Carboxy-3-carboxanilidopropyl)alanylproline
 53 54  0  0  0  0  0  0  0  0999 V2000
    2.4320   -1.6132    1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863   -0.1427    1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8774    0.2877    0.9991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    0.0506   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083   -0.0533    0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5086   -0.3192   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8541   -0.2401    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924   -0.1913    1.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9686   -0.2237   -0.4354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3086   -0.1219    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6209   -0.2728    1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9587   -0.0870    1.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9167    0.2367    0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6329    0.3941   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3182    0.2102   -0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788   -0.9552   -1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257   -1.7725   -1.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091   -1.0453   -2.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160    0.4883    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5350    1.2256   -0.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5104    0.3305    0.1064 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4378   -0.4219    0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3422   -1.0249   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6608    0.2539   -0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3746    1.0248   -0.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5610    2.4348   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9726    2.8394    0.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3302    3.3493   -1.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0727   -2.0876    0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000   -1.8064    2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168   -2.0986    1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581    0.3313    2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428    0.5633    1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703    1.0639   -0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3832   -0.9226    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554    0.8482    1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157   -1.3898   -0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5620    0.3196   -1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8274   -0.2903   -1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9052   -0.5398    2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2416   -0.1955    2.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9480    0.3780    1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4135    0.6510   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0501    0.3207   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137   -1.9278   -2.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292   -1.1755    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    0.2799    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583   -1.4734    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7786   -1.7407   -0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0260    0.0687   -1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4062    0.7924   -0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8849    1.0499   -1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1525    4.3403   -1.0333 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
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  4 16  1  0
 16 17  2  0
 16 18  1  0
  2 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 15 10  1  0
 25 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 18 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 28 53  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       2.667  -9.240   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.506  -7.708   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.000  -7.388   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.230  -8.722   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.260  -9.866   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.940 -11.373   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.085 -12.403   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.524 -11.849   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       6.668 -10.010   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      13.337  -9.240   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    5   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    2   14                                                       
CONECT   14   13   15   26                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   14   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0257086
HETATM    1  C1  UNL     1       2.432  -1.613   1.325  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.186  -0.143   1.152  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.877   0.288   0.999  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.013   0.051  -0.015  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.408  -0.053   0.634  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.509  -0.319  -0.314  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.854  -0.240   0.397  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.792  -0.191   1.629  1.00  0.00           O  
HETATM    9  N2  UNL     1      -4.969  -0.224  -0.435  1.00  0.00           N  
HETATM   10  C7  UNL     1      -6.309  -0.122   0.039  1.00  0.00           C  
HETATM   11  C8  UNL     1      -6.621  -0.273   1.360  1.00  0.00           C  
HETATM   12  C9  UNL     1      -7.959  -0.087   1.761  1.00  0.00           C  
HETATM   13  C10 UNL     1      -8.917   0.237   0.840  1.00  0.00           C  
HETATM   14  C11 UNL     1      -8.633   0.394  -0.501  1.00  0.00           C  
HETATM   15  C12 UNL     1      -7.318   0.210  -0.886  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.179  -0.955  -1.037  1.00  0.00           C  
HETATM   17  O2  UNL     1       1.126  -1.773  -1.155  1.00  0.00           O  
HETATM   18  O3  UNL     1      -0.809  -1.045  -2.040  1.00  0.00           O  
HETATM   19  C14 UNL     1       3.116   0.488   0.149  1.00  0.00           C  
HETATM   20  O4  UNL     1       2.535   1.226  -0.713  1.00  0.00           O  
HETATM   21  N3  UNL     1       4.510   0.331   0.106  1.00  0.00           N  
HETATM   22  C15 UNL     1       5.438  -0.422   0.910  1.00  0.00           C  
HETATM   23  C16 UNL     1       6.342  -1.025  -0.177  1.00  0.00           C  
HETATM   24  C17 UNL     1       6.661   0.254  -0.932  1.00  0.00           C  
HETATM   25  C18 UNL     1       5.375   1.025  -0.877  1.00  0.00           C  
HETATM   26  C19 UNL     1       5.561   2.435  -0.459  1.00  0.00           C  
HETATM   27  O5  UNL     1       4.973   2.839   0.605  1.00  0.00           O  
HETATM   28  O6  UNL     1       6.330   3.349  -1.142  1.00  0.00           O  
HETATM   29  H1  UNL     1       3.073  -2.088   0.590  1.00  0.00           H  
HETATM   30  H2  UNL     1       2.900  -1.806   2.334  1.00  0.00           H  
HETATM   31  H3  UNL     1       1.417  -2.099   1.453  1.00  0.00           H  
HETATM   32  H4  UNL     1       2.558   0.331   2.133  1.00  0.00           H  
HETATM   33  H5  UNL     1       0.443   0.563   1.888  1.00  0.00           H  
HETATM   34  H6  UNL     1      -0.170   1.064  -0.604  1.00  0.00           H  
HETATM   35  H7  UNL     1      -1.383  -0.923   1.364  1.00  0.00           H  
HETATM   36  H8  UNL     1      -1.555   0.848   1.276  1.00  0.00           H  
HETATM   37  H9  UNL     1      -2.516  -1.390  -0.668  1.00  0.00           H  
HETATM   38  H10 UNL     1      -2.562   0.320  -1.188  1.00  0.00           H  
HETATM   39  H11 UNL     1      -4.827  -0.290  -1.493  1.00  0.00           H  
HETATM   40  H12 UNL     1      -5.905  -0.540   2.126  1.00  0.00           H  
HETATM   41  H13 UNL     1      -8.242  -0.196   2.796  1.00  0.00           H  
HETATM   42  H14 UNL     1      -9.948   0.378   1.182  1.00  0.00           H  
HETATM   43  H15 UNL     1      -9.413   0.651  -1.202  1.00  0.00           H  
HETATM   44  H16 UNL     1      -7.050   0.321  -1.917  1.00  0.00           H  
HETATM   45  H17 UNL     1      -1.014  -1.928  -2.492  1.00  0.00           H  
HETATM   46  H18 UNL     1       5.029  -1.176   1.563  1.00  0.00           H  
HETATM   47  H19 UNL     1       6.129   0.280   1.464  1.00  0.00           H  
HETATM   48  H20 UNL     1       7.258  -1.473   0.252  1.00  0.00           H  
HETATM   49  H21 UNL     1       5.779  -1.741  -0.809  1.00  0.00           H  
HETATM   50  H22 UNL     1       7.026   0.069  -1.956  1.00  0.00           H  
HETATM   51  H23 UNL     1       7.406   0.792  -0.287  1.00  0.00           H  
HETATM   52  H24 UNL     1       4.885   1.050  -1.880  1.00  0.00           H  
HETATM   53  H25 UNL     1       6.152   4.340  -1.033  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   19   32
CONECT    3    4   33
CONECT    4    5   16   34
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8    8    9
CONECT    9   10   39
CONECT   10   11   11   15
CONECT   11   12   40
CONECT   12   13   13   41
CONECT   13   14   42
CONECT   14   15   15   43
CONECT   15   44
CONECT   16   17   17   18
CONECT   18   45
CONECT   19   20   20   21
CONECT   21   22   25
CONECT   22   23   46   47
CONECT   23   24   48   49
CONECT   24   25   50   51
CONECT   25   26   52
CONECT   26   27   27   28
CONECT   28   53
END

HMDB0257086
     RDKit          3D
N-(1-Carboxy-3-carboxanilidopropyl)alanylproline
 53 54  0  0  0  0  0  0  0  0999 V2000
    2.4320   -1.6132    1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863   -0.1427    1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8774    0.2877    0.9991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    0.0506   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083   -0.0533    0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5086   -0.3192   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8541   -0.2401    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924   -0.1913    1.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9686   -0.2237   -0.4354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3086   -0.1219    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6209   -0.2728    1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9587   -0.0870    1.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9167    0.2367    0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6329    0.3941   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3182    0.2102   -0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788   -0.9552   -1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257   -1.7725   -1.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091   -1.0453   -2.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160    0.4883    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5350    1.2256   -0.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5104    0.3305    0.1064 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4378   -0.4219    0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3422   -1.0249   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6608    0.2539   -0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3746    1.0248   -0.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5610    2.4348   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9726    2.8394    0.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3302    3.3493   -1.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0727   -2.0876    0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000   -1.8064    2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168   -2.0986    1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581    0.3313    2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428    0.5633    1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703    1.0639   -0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3832   -0.9226    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554    0.8482    1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157   -1.3898   -0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5620    0.3196   -1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8274   -0.2903   -1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9052   -0.5398    2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2416   -0.1955    2.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9480    0.3780    1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4135    0.6510   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0501    0.3207   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137   -1.9278   -2.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292   -1.1755    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    0.2799    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583   -1.4734    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7786   -1.7407   -0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0260    0.0687   -1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4062    0.7924   -0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8849    1.0499   -1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1525    4.3403   -1.0333 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
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  4 16  1  0
 16 17  2  0
 16 18  1  0
  2 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 15 10  1  0
 25 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 18 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 28 53  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-(2-{[1-carboxy-3-(phenyl-C-hydroxycarbonimidoyl)propyl]amino}propanoyl)pyrrolidine-2-carboxylate	Generator

Chemical Formula

C₁₉H₂₅N₃O₆

Average Molecular Weight

391.424

Monoisotopic Molecular Weight

391.174335537

IUPAC Name

1-(2-{[1-carboxy-3-(phenylcarbamoyl)propyl]amino}propanoyl)pyrrolidine-2-carboxylic acid

Traditional Name

1-(2-{[1-carboxy-3-(phenylcarbamoyl)propyl]amino}propanoyl)pyrrolidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(NC(CCC(=O)NC1=CC=CC=C1)C(O)=O)C(=O)N1CCCC1C(O)=O

InChI Identifier

InChI=1S/C19H25N3O6/c1-12(17(24)22-11-5-8-15(22)19(27)28)20-14(18(25)26)9-10-16(23)21-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,20H,5,8-11H2,1H3,(H,21,23)(H,25,26)(H,27,28)

InChI Key

WURJETPEVFGNGA-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
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Proline or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Alpha-amino acid
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine carboxylic acid
N-acylpyrrolidine
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid
Amino acid or derivatives
Carboxamide group
Azacycle
Carboximidic acid
Carboximidic acid derivative
Organoheterocyclic compound
Carboxylic acid
Secondary aliphatic amine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Organic oxide
Amine
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

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	-0.47	ALOGPS
logP	-2	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.98	ChemAxon
pKa (Strongest Basic)	7.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	136.04 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	99.9 m³·mol⁻¹	ChemAxon
Polarizability	39.9 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]+	190.934	30932474
DeepCCS	[M-H]-	188.576	30932474
DeepCCS	[M-2H]-	222.531	30932474
DeepCCS	[M+Na]+	197.758	30932474
AllCCS	[M+H]+	192.5	32859911
AllCCS	[M+H-H2O]+	190.0	32859911
AllCCS	[M+NH4]+	194.7	32859911
AllCCS	[M+Na]+	195.4	32859911
AllCCS	[M-H]-	188.3	32859911
AllCCS	[M+Na-2H]-	188.7	32859911
AllCCS	[M+HCOO]-	189.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(1-Carboxy-3-carboxanilidopropyl)alanylproline	CC(NC(CCC(=O)NC1=CC=CC=C1)C(O)=O)C(=O)N1CCCC1C(O)=O	4641.2	Standard polar	33892256
N-(1-Carboxy-3-carboxanilidopropyl)alanylproline	CC(NC(CCC(=O)NC1=CC=CC=C1)C(O)=O)C(=O)N1CCCC1C(O)=O	3044.0	Standard non polar	33892256
N-(1-Carboxy-3-carboxanilidopropyl)alanylproline	CC(NC(CCC(=O)NC1=CC=CC=C1)C(O)=O)C(=O)N1CCCC1C(O)=O	3577.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(1-Carboxy-3-carboxanilidopropyl)alanylproline,3TMS,isomer #1	CC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C)N(C(CCC(=O)NC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3350.7	Semi standard non polar	33892256
N-(1-Carboxy-3-carboxanilidopropyl)alanylproline,3TMS,isomer #1	CC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C)N(C(CCC(=O)NC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3088.6	Standard non polar	33892256
N-(1-Carboxy-3-carboxanilidopropyl)alanylproline,3TMS,isomer #1	CC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C)N(C(CCC(=O)NC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4111.5	Standard polar	33892256
N-(1-Carboxy-3-carboxanilidopropyl)alanylproline,3TMS,isomer #2	CC(NC(CCC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3094.9	Semi standard non polar	33892256
N-(1-Carboxy-3-carboxanilidopropyl)alanylproline,3TMS,isomer #2	CC(NC(CCC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3017.7	Standard non polar	33892256
N-(1-Carboxy-3-carboxanilidopropyl)alanylproline,3TMS,isomer #2	CC(NC(CCC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3906.6	Standard polar	33892256
N-(1-Carboxy-3-carboxanilidopropyl)alanylproline,3TMS,isomer #3	CC(C(=O)N1CCCC1C(=O)O)N(C(CCC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3193.8	Semi standard non polar	33892256
N-(1-Carboxy-3-carboxanilidopropyl)alanylproline,3TMS,isomer #3	CC(C(=O)N1CCCC1C(=O)O)N(C(CCC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3086.3	Standard non polar	33892256
N-(1-Carboxy-3-carboxanilidopropyl)alanylproline,3TMS,isomer #3	CC(C(=O)N1CCCC1C(=O)O)N(C(CCC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4101.4	Standard polar	33892256
N-(1-Carboxy-3-carboxanilidopropyl)alanylproline,3TMS,isomer #4	CC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C)N(C(CCC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3198.4	Semi standard non polar	33892256
N-(1-Carboxy-3-carboxanilidopropyl)alanylproline,3TMS,isomer #4	CC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C)N(C(CCC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3092.9	Standard non polar	33892256
N-(1-Carboxy-3-carboxanilidopropyl)alanylproline,3TMS,isomer #4	CC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C)N(C(CCC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4075.3	Standard polar	33892256
N-(1-Carboxy-3-carboxanilidopropyl)alanylproline,4TMS,isomer #1	CC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C)N(C(CCC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3167.5	Semi standard non polar	33892256
N-(1-Carboxy-3-carboxanilidopropyl)alanylproline,4TMS,isomer #1	CC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C)N(C(CCC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3079.4	Standard non polar	33892256
N-(1-Carboxy-3-carboxanilidopropyl)alanylproline,4TMS,isomer #1	CC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C)N(C(CCC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3712.3	Standard polar	33892256
N-(1-Carboxy-3-carboxanilidopropyl)alanylproline,3TBDMS,isomer #1	CC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCC(=O)NC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4065.8	Semi standard non polar	33892256
N-(1-Carboxy-3-carboxanilidopropyl)alanylproline,3TBDMS,isomer #1	CC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCC(=O)NC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3627.6	Standard non polar	33892256
N-(1-Carboxy-3-carboxanilidopropyl)alanylproline,3TBDMS,isomer #1	CC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCC(=O)NC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4236.0	Standard polar	33892256
N-(1-Carboxy-3-carboxanilidopropyl)alanylproline,3TBDMS,isomer #2	CC(NC(CCC(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C	3754.4	Semi standard non polar	33892256
N-(1-Carboxy-3-carboxanilidopropyl)alanylproline,3TBDMS,isomer #2	CC(NC(CCC(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C	3555.1	Standard non polar	33892256
N-(1-Carboxy-3-carboxanilidopropyl)alanylproline,3TBDMS,isomer #2	CC(NC(CCC(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C	4063.9	Standard polar	33892256
N-(1-Carboxy-3-carboxanilidopropyl)alanylproline,3TBDMS,isomer #3	CC(C(=O)N1CCCC1C(=O)O)N(C(CCC(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3935.5	Semi standard non polar	33892256
N-(1-Carboxy-3-carboxanilidopropyl)alanylproline,3TBDMS,isomer #3	CC(C(=O)N1CCCC1C(=O)O)N(C(CCC(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3617.0	Standard non polar	33892256
N-(1-Carboxy-3-carboxanilidopropyl)alanylproline,3TBDMS,isomer #3	CC(C(=O)N1CCCC1C(=O)O)N(C(CCC(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4221.4	Standard polar	33892256
N-(1-Carboxy-3-carboxanilidopropyl)alanylproline,3TBDMS,isomer #4	CC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCC(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3921.9	Semi standard non polar	33892256
N-(1-Carboxy-3-carboxanilidopropyl)alanylproline,3TBDMS,isomer #4	CC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCC(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3590.7	Standard non polar	33892256
N-(1-Carboxy-3-carboxanilidopropyl)alanylproline,3TBDMS,isomer #4	CC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCC(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4195.9	Standard polar	33892256
N-(1-Carboxy-3-carboxanilidopropyl)alanylproline,4TBDMS,isomer #1	CC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCC(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4049.0	Semi standard non polar	33892256
N-(1-Carboxy-3-carboxanilidopropyl)alanylproline,4TBDMS,isomer #1	CC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCC(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3736.9	Standard non polar	33892256
N-(1-Carboxy-3-carboxanilidopropyl)alanylproline,4TBDMS,isomer #1	CC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCC(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3955.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Carboxy-3-carboxanilidopropyl)alanylproline GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f97-9276000000-7781cc8c46896929c6e8	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Carboxy-3-carboxanilidopropyl)alanylproline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Carboxy-3-carboxanilidopropyl)alanylproline GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Carboxy-3-carboxanilidopropyl)alanylproline GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Carboxy-3-carboxanilidopropyl)alanylproline GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Carboxy-3-carboxanilidopropyl)alanylproline GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Carboxy-3-carboxanilidopropyl)alanylproline GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Carboxy-3-carboxanilidopropyl)alanylproline GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Carboxy-3-carboxanilidopropyl)alanylproline GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Carboxy-3-carboxanilidopropyl)alanylproline GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Carboxy-3-carboxanilidopropyl)alanylproline GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Carboxy-3-carboxanilidopropyl)alanylproline GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Carboxy-3-carboxanilidopropyl)alanylproline GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Carboxy-3-carboxanilidopropyl)alanylproline GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Carboxy-3-carboxanilidopropyl)alanylproline GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Carboxy-3-carboxanilidopropyl)alanylproline GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Carboxy-3-carboxanilidopropyl)alanylproline GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Carboxy-3-carboxanilidopropyl)alanylproline GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Carboxy-3-carboxanilidopropyl)alanylproline GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Carboxy-3-carboxanilidopropyl)alanylproline GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Carboxy-3-carboxanilidopropyl)alanylproline GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Carboxy-3-carboxanilidopropyl)alanylproline GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 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	¹H NMR Spectrum (1D, 500 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, 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	¹H NMR Spectrum (1D, 700 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	¹³C NMR Spectrum (1D, 800 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, 900 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

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

57461476

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N-(1-Carboxy-3-carboxanilidopropyl)alanylproline (HMDB0257086)

MOL for HMDB0257086 (N-(1-Carboxy-3-carboxanilidopropyl)alanylproline)

3D MOL for HMDB0257086 (N-(1-Carboxy-3-carboxanilidopropyl)alanylproline)

3D SDF for HMDB0257086 (N-(1-Carboxy-3-carboxanilidopropyl)alanylproline)

3D-SDF for HMDB0257086 (N-(1-Carboxy-3-carboxanilidopropyl)alanylproline)

PDB for HMDB0257086 (N-(1-Carboxy-3-carboxanilidopropyl)alanylproline)

3D PDB for HMDB0257086 (N-(1-Carboxy-3-carboxanilidopropyl)alanylproline)

SMILES for HMDB0257086 (N-(1-Carboxy-3-carboxanilidopropyl)alanylproline)

INCHI for HMDB0257086 (N-(1-Carboxy-3-carboxanilidopropyl)alanylproline)

Structure for HMDB0257086 (N-(1-Carboxy-3-carboxanilidopropyl)alanylproline)

3D Structure for HMDB0257086 (N-(1-Carboxy-3-carboxanilidopropyl)alanylproline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra