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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:33:49 UTC

Update Date

2021-09-26 23:13:59 UTC

HMDB ID

HMDB0257548

Secondary Accession Numbers

None

Metabolite Identification

Common Name

beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-

Description

beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-, also known as (N-(1-carboxy-2-phenyl)ethyl)phenylalanyl-b-alanine, belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review very few articles have been published on beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Beta-alanine, n-(n-(1-carboxy-2-phenylethyl)-l-phenylalanyl)-, (s)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)- 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

  Mrv1652309112120342D          

 28 29  0  0  0  0            999 V2000
    5.5539   -8.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3558   -7.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9503   -6.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7429   -7.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9411   -7.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466   -8.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3374   -6.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1392   -5.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466   -5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484   -4.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521   -6.0731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595   -5.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650   -6.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779   -6.7595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -5.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7337   -5.1578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5263   -5.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1208   -4.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9134   -5.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5079   -4.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3005   -4.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4987   -5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9042   -6.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1116   -5.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7245   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171   -6.4163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1300   -6.7595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  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  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 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
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END

HMDB0257548
     RDKit          3D
beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-
 52 53  0  0  0  0  0  0  0  0999 V2000
    3.7650   -4.9651    0.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747   -4.1216   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1149   -4.3761   -1.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541   -2.8063   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.1324    0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7566   -0.8689    0.8103 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -0.7258    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316   -1.7440    0.2870 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277    0.6165    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6791    1.3401   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    2.7258   -0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761    3.0547   -1.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074    4.3873   -1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188    5.3944   -1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316    5.0685   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965    3.7591   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123    0.8355    0.2977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747    0.4801    1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814   -0.8249    1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120   -1.5319    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172   -2.4747   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0393   -3.0445   -1.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3597   -2.6622   -1.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941   -1.7035   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1511   -1.1558   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412    1.5837    1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370    2.6123    0.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7329    1.5076    1.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672   -4.1219   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8807   -2.2061   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2967   -2.9927   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952   -2.8186    1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4888   -2.0237    1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219   -0.0207    1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693    1.0719    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7254    1.3012   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151    0.7439   -1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888    2.3383   -2.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201    4.6682   -2.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070    6.4309   -1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8296    5.8828    0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    3.5242    0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006    0.8732   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    0.6595    2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736   -1.5459    1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900   -0.7223    2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291   -2.8323   -0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829   -3.7839   -2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9495   -3.0909   -2.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9232   -1.4159   -1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6626   -0.4178    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1088    2.2706    2.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  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  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 18 26  1  0
 26 27  2  0
 26 28  1  0
 16 11  1  0
 25 20  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 12 38  1  0
 13 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
 19 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 28 52  1  0
M  END

  Mrv1652309112120342D          

 28 29  0  0  0  0            999 V2000
    5.5539   -8.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3558   -7.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9503   -6.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7429   -7.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9411   -7.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466   -8.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3374   -6.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1392   -5.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466   -5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484   -4.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521   -6.0731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595   -5.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650   -6.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779   -6.7595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -5.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7337   -5.1578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5263   -5.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1208   -4.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9134   -5.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5079   -4.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3005   -4.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4987   -5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9042   -6.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1116   -5.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7245   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171   -6.4163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1300   -6.7595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  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  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 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
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257548

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCNC(=O)C(CC1=CC=CC=C1)NC(CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N2O5/c24-19(25)11-12-22-20(26)17(13-15-7-3-1-4-8-15)23-18(21(27)28)14-16-9-5-2-6-10-16/h1-10,17-18,23H,11-14H2,(H,22,26)(H,24,25)(H,27,28)

> <INCHI_KEY>
WOVRTBFSWOVRST-UHFFFAOYSA-N

> <FORMULA>
C21H24N2O5

> <MOLECULAR_WEIGHT>
384.432

> <EXACT_MASS>
384.168521881

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.94451280170652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({1-[(2-carboxyethyl)carbamoyl]-2-phenylethyl}amino)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
-0.4135203265278734

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.028071189199081

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1301055821047967

> <JCHEM_PKA_STRONGEST_BASIC>
8.107697557960229

> <JCHEM_POLAR_SURFACE_AREA>
115.73

> <JCHEM_REFRACTIVITY>
102.5913

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({1-[(2-carboxyethyl)carbamoyl]-2-phenylethyl}amino)-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257548
     RDKit          3D
beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-
 52 53  0  0  0  0  0  0  0  0999 V2000
    3.7650   -4.9651    0.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747   -4.1216   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1149   -4.3761   -1.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541   -2.8063   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.1324    0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7566   -0.8689    0.8103 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -0.7258    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316   -1.7440    0.2870 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277    0.6165    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6791    1.3401   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    2.7258   -0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761    3.0547   -1.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074    4.3873   -1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188    5.3944   -1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316    5.0685   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965    3.7591   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123    0.8355    0.2977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747    0.4801    1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814   -0.8249    1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120   -1.5319    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172   -2.4747   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0393   -3.0445   -1.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3597   -2.6622   -1.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941   -1.7035   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1511   -1.1558   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412    1.5837    1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370    2.6123    0.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7329    1.5076    1.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672   -4.1219   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8807   -2.2061   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2967   -2.9927   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952   -2.8186    1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4888   -2.0237    1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219   -0.0207    1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693    1.0719    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7254    1.3012   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151    0.7439   -1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888    2.3383   -2.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201    4.6682   -2.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070    6.4309   -1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8296    5.8828    0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    3.5242    0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006    0.8732   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    0.6595    2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736   -1.5459    1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900   -0.7223    2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291   -2.8323   -0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829   -3.7839   -2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9495   -3.0909   -2.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9232   -1.4159   -1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6626   -0.4178    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1088    2.2706    2.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  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  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 18 26  1  0
 26 27  2  0
 26 28  1  0
 16 11  1  0
 25 20  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 12 38  1  0
 13 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
 19 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 28 52  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      10.367 -15.394   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.997 -13.899   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.107 -12.831   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.587 -13.258   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.957 -14.753   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.847 -15.821   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.696 -12.191   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.327 -10.696   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.847 -10.269   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.477  -8.774   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      10.737 -11.336   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       9.258 -10.909   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.148 -11.977   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.559 -12.618   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.298 -10.055   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      14.436  -9.628   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      15.916 -10.055   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.025  -8.987   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.505  -9.414   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.615  -8.347   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.094  -8.774   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.464 -10.269   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.355 -11.336   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.875 -10.909   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.286 -11.550   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      17.765 -11.977   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      15.176 -12.618   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    8   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   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   18   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0257548
HETATM    1  O1  UNL     1       3.765  -4.965   0.542  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.075  -4.122  -0.345  1.00  0.00           C  
HETATM    3  O2  UNL     1       5.115  -4.376  -1.242  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.354  -2.806  -0.488  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.403  -2.132   0.862  1.00  0.00           C  
HETATM    6  N1  UNL     1       2.757  -0.869   0.810  1.00  0.00           N  
HETATM    7  C4  UNL     1       1.379  -0.726   0.504  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.732  -1.744   0.287  1.00  0.00           O  
HETATM    9  C5  UNL     1       0.828   0.617   0.472  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.679   1.340  -0.606  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.291   2.726  -0.810  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.376   3.055  -1.782  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.007   4.387  -1.973  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.519   5.394  -1.197  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.432   5.069  -0.227  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.797   3.759  -0.053  1.00  0.00           C  
HETATM   17  N2  UNL     1      -0.512   0.836   0.298  1.00  0.00           N  
HETATM   18  C13 UNL     1      -1.575   0.480   1.088  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.181  -0.825   1.247  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.812  -1.532   0.138  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.317  -2.475  -0.692  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.039  -3.045  -1.721  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.360  -2.662  -1.963  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.894  -1.704  -1.133  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.151  -1.156  -0.119  1.00  0.00           C  
HETATM   26  C21 UNL     1      -2.641   1.584   1.158  1.00  0.00           C  
HETATM   27  O4  UNL     1      -2.537   2.612   0.446  1.00  0.00           O  
HETATM   28  O5  UNL     1      -3.733   1.508   1.985  1.00  0.00           O  
HETATM   29  H1  UNL     1       6.067  -4.122  -0.951  1.00  0.00           H  
HETATM   30  H2  UNL     1       3.881  -2.206  -1.237  1.00  0.00           H  
HETATM   31  H3  UNL     1       2.297  -2.993  -0.765  1.00  0.00           H  
HETATM   32  H4  UNL     1       2.995  -2.819   1.657  1.00  0.00           H  
HETATM   33  H5  UNL     1       4.489  -2.024   1.132  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.322  -0.021   1.012  1.00  0.00           H  
HETATM   35  H7  UNL     1       1.169   1.072   1.484  1.00  0.00           H  
HETATM   36  H8  UNL     1       2.725   1.301  -0.330  1.00  0.00           H  
HETATM   37  H9  UNL     1       1.515   0.744  -1.525  1.00  0.00           H  
HETATM   38  H10 UNL     1      -0.089   2.338  -2.440  1.00  0.00           H  
HETATM   39  H11 UNL     1      -0.720   4.668  -2.729  1.00  0.00           H  
HETATM   40  H12 UNL     1       0.207   6.431  -1.355  1.00  0.00           H  
HETATM   41  H13 UNL     1       1.830   5.883   0.374  1.00  0.00           H  
HETATM   42  H14 UNL     1       2.514   3.524   0.711  1.00  0.00           H  
HETATM   43  H15 UNL     1      -0.801   0.873  -0.712  1.00  0.00           H  
HETATM   44  H16 UNL     1      -1.121   0.660   2.186  1.00  0.00           H  
HETATM   45  H17 UNL     1      -1.474  -1.546   1.755  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.990  -0.722   2.053  1.00  0.00           H  
HETATM   47  H19 UNL     1      -1.329  -2.832  -0.555  1.00  0.00           H  
HETATM   48  H20 UNL     1      -2.583  -3.784  -2.340  1.00  0.00           H  
HETATM   49  H21 UNL     1      -4.949  -3.091  -2.761  1.00  0.00           H  
HETATM   50  H22 UNL     1      -5.923  -1.416  -1.331  1.00  0.00           H  
HETATM   51  H23 UNL     1      -4.663  -0.418   0.477  1.00  0.00           H  
HETATM   52  H24 UNL     1      -4.109   2.271   2.523  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34
CONECT    7    8    8    9
CONECT    9   10   17   35
CONECT   10   11   36   37
CONECT   11   12   12   16
CONECT   12   13   38
CONECT   13   14   14   39
CONECT   14   15   40
CONECT   15   16   16   41
CONECT   16   42
CONECT   17   18   43
CONECT   18   19   26   44
CONECT   19   20   45   46
CONECT   20   21   21   25
CONECT   21   22   47
CONECT   22   23   23   48
CONECT   23   24   49
CONECT   24   25   25   50
CONECT   25   51
CONECT   26   27   27   28
CONECT   28   52
END

HMDB0257548
     RDKit          3D
beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-
 52 53  0  0  0  0  0  0  0  0999 V2000
    3.7650   -4.9651    0.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747   -4.1216   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1149   -4.3761   -1.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541   -2.8063   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.1324    0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7566   -0.8689    0.8103 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -0.7258    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316   -1.7440    0.2870 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277    0.6165    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6791    1.3401   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    2.7258   -0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761    3.0547   -1.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074    4.3873   -1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188    5.3944   -1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316    5.0685   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965    3.7591   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123    0.8355    0.2977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747    0.4801    1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814   -0.8249    1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120   -1.5319    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172   -2.4747   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0393   -3.0445   -1.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3597   -2.6622   -1.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941   -1.7035   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1511   -1.1558   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412    1.5837    1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370    2.6123    0.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7329    1.5076    1.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672   -4.1219   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8807   -2.2061   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2967   -2.9927   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952   -2.8186    1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4888   -2.0237    1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219   -0.0207    1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693    1.0719    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7254    1.3012   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151    0.7439   -1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888    2.3383   -2.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201    4.6682   -2.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070    6.4309   -1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8296    5.8828    0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    3.5242    0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006    0.8732   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    0.6595    2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736   -1.5459    1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900   -0.7223    2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291   -2.8323   -0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829   -3.7839   -2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9495   -3.0909   -2.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9232   -1.4159   -1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6626   -0.4178    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1088    2.2706    2.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  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  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 18 26  1  0
 26 27  2  0
 26 28  1  0
 16 11  1  0
 25 20  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 12 38  1  0
 13 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
 19 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 28 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-({1-[(2-carboxyethyl)-C-hydroxycarbonimidoyl]-2-phenylethyl}amino)-3-phenylpropanoate	HMDB
(N-(1-Carboxy-2-phenyl)ethyl)phenylalanyl-b-alanine	HMDB

Chemical Formula

C₂₁H₂₄N₂O₅

Average Molecular Weight

384.432

Monoisotopic Molecular Weight

384.168521881

IUPAC Name

2-({1-[(2-carboxyethyl)carbamoyl]-2-phenylethyl}amino)-3-phenylpropanoic acid

Traditional Name

2-({1-[(2-carboxyethyl)carbamoyl]-2-phenylethyl}amino)-3-phenylpropanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCNC(=O)C(CC1=CC=CC=C1)NC(CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C21H24N2O5/c24-19(25)11-12-22-20(26)17(13-15-7-3-1-4-8-15)23-18(21(27)28)14-16-9-5-2-6-10-16/h1-10,17-18,23H,11-14H2,(H,22,26)(H,24,25)(H,27,28)

InChI Key

WOVRTBFSWOVRST-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Phenylalanine or derivatives
Alpha-amino acid amide
Beta amino acid or derivatives
3-phenylpropanoic-acid
Alpha-amino acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Aralkylamine
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty amide
Fatty acyl
Benzenoid
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary amine
Secondary aliphatic amine
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Amine
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.33	ALOGPS
logP	-0.41	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.13	ChemAxon
pKa (Strongest Basic)	8.11	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.73 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	102.59 m³·mol⁻¹	ChemAxon
Polarizability	39.94 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]+	185.775	30932474
DeepCCS	[M-H]-	183.417	30932474
DeepCCS	[M-2H]-	217.417	30932474
DeepCCS	[M+Na]+	192.773	30932474
AllCCS	[M+H]+	190.9	32859911
AllCCS	[M+H-H2O]+	188.5	32859911
AllCCS	[M+NH4]+	193.0	32859911
AllCCS	[M+Na]+	193.7	32859911
AllCCS	[M-H]-	185.3	32859911
AllCCS	[M+Na-2H]-	185.5	32859911
AllCCS	[M+HCOO]-	185.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-	OC(=O)CCNC(=O)C(CC1=CC=CC=C1)NC(CC1=CC=CC=C1)C(O)=O	4701.2	Standard polar	33892256
beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-	OC(=O)CCNC(=O)C(CC1=CC=CC=C1)NC(CC1=CC=CC=C1)C(O)=O	2233.6	Standard non polar	33892256
beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-	OC(=O)CCNC(=O)C(CC1=CC=CC=C1)NC(CC1=CC=CC=C1)C(O)=O	3228.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCN(C(=O)C(CC1=CC=CC=C1)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3106.4	Semi standard non polar	33892256
beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCN(C(=O)C(CC1=CC=CC=C1)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3040.6	Standard non polar	33892256
beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCN(C(=O)C(CC1=CC=CC=C1)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3852.5	Standard polar	33892256
beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCNC(=O)C(CC1=CC=CC=C1)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3087.7	Semi standard non polar	33892256
beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCNC(=O)C(CC1=CC=CC=C1)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3033.0	Standard non polar	33892256
beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCNC(=O)C(CC1=CC=CC=C1)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3872.5	Standard polar	33892256
beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCN(C(=O)C(CC1=CC=CC=C1)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3163.3	Semi standard non polar	33892256
beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCN(C(=O)C(CC1=CC=CC=C1)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3113.2	Standard non polar	33892256
beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCN(C(=O)C(CC1=CC=CC=C1)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4005.1	Standard polar	33892256
beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(CC1=CC=CC=C1)C(=O)N(CCC(=O)O)[Si](C)(C)C)[Si](C)(C)C	3188.9	Semi standard non polar	33892256
beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(CC1=CC=CC=C1)C(=O)N(CCC(=O)O)[Si](C)(C)C)[Si](C)(C)C	3078.8	Standard non polar	33892256
beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(CC1=CC=CC=C1)C(=O)N(CCC(=O)O)[Si](C)(C)C)[Si](C)(C)C	3966.2	Standard polar	33892256
beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCN(C(=O)C(CC1=CC=CC=C1)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3137.6	Semi standard non polar	33892256
beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCN(C(=O)C(CC1=CC=CC=C1)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3118.6	Standard non polar	33892256
beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCN(C(=O)C(CC1=CC=CC=C1)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3708.9	Standard polar	33892256
beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCN(C(=O)C(CC1=CC=CC=C1)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3787.5	Semi standard non polar	33892256
beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCN(C(=O)C(CC1=CC=CC=C1)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3584.9	Standard non polar	33892256
beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCN(C(=O)C(CC1=CC=CC=C1)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4002.8	Standard polar	33892256
beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCNC(=O)C(CC1=CC=CC=C1)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3801.6	Semi standard non polar	33892256
beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCNC(=O)C(CC1=CC=CC=C1)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3566.5	Standard non polar	33892256
beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCNC(=O)C(CC1=CC=CC=C1)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4017.6	Standard polar	33892256
beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCN(C(=O)C(CC1=CC=CC=C1)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3880.4	Semi standard non polar	33892256
beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCN(C(=O)C(CC1=CC=CC=C1)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3629.3	Standard non polar	33892256
beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCN(C(=O)C(CC1=CC=CC=C1)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4132.1	Standard polar	33892256
beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(CC1=CC=CC=C1)C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3890.0	Semi standard non polar	33892256
beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(CC1=CC=CC=C1)C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3609.0	Standard non polar	33892256
beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(CC1=CC=CC=C1)C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4112.5	Standard polar	33892256
beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCN(C(=O)C(CC1=CC=CC=C1)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4007.7	Semi standard non polar	33892256
beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCN(C(=O)C(CC1=CC=CC=C1)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3784.3	Standard non polar	33892256
beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCN(C(=O)C(CC1=CC=CC=C1)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3934.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-2193000000-03cb9e5f2389a04626c0	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)- GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)- GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)- GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)- GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)- GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)- GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)- GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)- GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)- GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)- GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)- GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)- GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)- GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)- GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)- GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)- GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)- GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-05	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

14178614

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14054189

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 beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)- (HMDB0257548)

MOL for HMDB0257548 (beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-)

3D MOL for HMDB0257548 (beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-)

3D SDF for HMDB0257548 (beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-)

3D-SDF for HMDB0257548 (beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-)

PDB for HMDB0257548 (beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-)

3D PDB for HMDB0257548 (beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-)

SMILES for HMDB0257548 (beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-)

INCHI for HMDB0257548 (beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-)

Structure for HMDB0257548 (beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-)

3D Structure for HMDB0257548 (beta-Alanine, N-(N-(1-carboxy-2-phenylethyl)-L-phenylalanyl)-, (S)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra