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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:53:32 UTC

Update Date

2021-09-26 23:09:57 UTC

HMDB ID

HMDB0255288

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N(alpha)-Phosphorylalanylproline

Description

N(alpha)-Phosphorylalanylproline 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 N(alpha)-Phosphorylalanylproline. This compound has been identified in human blood as reported by (PMID: 31557052 ). N(alpha)-phosphorylalanylproline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N(alpha)-Phosphorylalanylproline 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

HMDB0255288
     RDKit          3D
N(alpha)-Phosphorylalanylproline
 32 32  0  0  0  0  0  0  0  0999 V2000
    1.7082   -1.1302   -1.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361    0.0194   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958    0.0235   -0.3825 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933    1.2474    0.8166 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.3852    2.1078    0.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820    2.1807    0.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708    0.5269    2.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6275   -0.2631    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965   -0.5530    1.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7610   -0.2464   -0.0600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5301    0.0740   -1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534   -0.6612   -1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7824   -1.3955    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160   -0.5620    0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4146    0.6155    1.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    0.4054    2.4221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196    1.9201    1.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505   -1.5955   -2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245   -0.6989   -2.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297   -1.8859   -1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4684    0.9415   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933   -0.9345   -0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021    2.7684    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9575   -0.3679    2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193   -0.2032   -2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227    1.1855   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7076    0.0499   -1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199   -1.3757   -1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7275   -1.3262    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293   -2.4344    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692   -1.1439    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947    2.7115    1.7303 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  2  0
  4  6  1  0
  4  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  6 23  1  0
  7 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 17 32  1  0
M  END

  Mrv1652309112116532D          

 17 17  0  0  0  0            999 V2000
    1.9967    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    4.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803    4.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553    2.8748    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  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255288

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(NP(O)(O)=O)C(=O)N1CCCC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15N2O6P/c1-5(9-17(14,15)16)7(11)10-4-2-3-6(10)8(12)13/h5-6H,2-4H2,1H3,(H,12,13)(H3,9,14,15,16)

> <INCHI_KEY>
UGGHNDGDVCUWQX-UHFFFAOYSA-N

> <FORMULA>
C8H15N2O6P

> <MOLECULAR_WEIGHT>
266.19

> <EXACT_MASS>
266.066773209

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
23.01626809017964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-(phosphonoamino)propanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-2.61

> <JCHEM_LOGP>
-1.5884095729999999

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9340974820109

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8152225290491844

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5734309300792075

> <JCHEM_POLAR_SURFACE_AREA>
127.17000000000002

> <JCHEM_REFRACTIVITY>
56.648999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[2-(phosphonoamino)propanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255288
     RDKit          3D
N(alpha)-Phosphorylalanylproline
 32 32  0  0  0  0  0  0  0  0999 V2000
    1.7082   -1.1302   -1.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361    0.0194   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958    0.0235   -0.3825 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933    1.2474    0.8166 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.3852    2.1078    0.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820    2.1807    0.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708    0.5269    2.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6275   -0.2631    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965   -0.5530    1.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7610   -0.2464   -0.0600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5301    0.0740   -1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534   -0.6612   -1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7824   -1.3955    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160   -0.5620    0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4146    0.6155    1.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    0.4054    2.4221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196    1.9201    1.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505   -1.5955   -2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245   -0.6989   -2.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297   -1.8859   -1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4684    0.9415   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933   -0.9345   -0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021    2.7684    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9575   -0.3679    2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193   -0.2032   -2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227    1.1855   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7076    0.0499   -1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199   -1.3757   -1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7275   -1.3262    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293   -2.4344    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692   -1.1439    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947    2.7115    1.7303 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  2  0
  4  6  1  0
  4  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  6 23  1  0
  7 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 17 32  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       3.727   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       1.060   2.080   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.795   0.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.971   3.157   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       2.393   5.930   0.000  0.00  0.00           N+0
HETATM   14  P   UNK     0       1.060   6.700   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0      -0.274   7.470   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.830   8.034   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.290   5.366   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   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0255288
HETATM    1  C1  UNL     1       1.708  -1.130  -1.972  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.636   0.019  -0.954  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.996   0.023  -0.383  1.00  0.00           N  
HETATM    4  P1  UNL     1       3.193   1.247   0.817  1.00  0.00           P  
HETATM    5  O1  UNL     1       4.385   2.108   0.399  1.00  0.00           O  
HETATM    6  O2  UNL     1       1.782   2.181   0.913  1.00  0.00           O  
HETATM    7  O3  UNL     1       3.571   0.527   2.288  1.00  0.00           O  
HETATM    8  C3  UNL     1       0.627  -0.263   0.083  1.00  0.00           C  
HETATM    9  O4  UNL     1       1.097  -0.553   1.239  1.00  0.00           O  
HETATM   10  N2  UNL     1      -0.761  -0.246  -0.060  1.00  0.00           N  
HETATM   11  C4  UNL     1      -1.530   0.074  -1.228  1.00  0.00           C  
HETATM   12  C5  UNL     1      -2.853  -0.661  -1.080  1.00  0.00           C  
HETATM   13  C6  UNL     1      -2.782  -1.395   0.244  1.00  0.00           C  
HETATM   14  C7  UNL     1      -1.716  -0.562   0.969  1.00  0.00           C  
HETATM   15  C8  UNL     1      -2.415   0.615   1.515  1.00  0.00           C  
HETATM   16  O5  UNL     1      -3.254   0.405   2.422  1.00  0.00           O  
HETATM   17  O6  UNL     1      -2.220   1.920   1.110  1.00  0.00           O  
HETATM   18  H1  UNL     1       0.750  -1.596  -2.176  1.00  0.00           H  
HETATM   19  H2  UNL     1       2.225  -0.699  -2.866  1.00  0.00           H  
HETATM   20  H3  UNL     1       2.430  -1.886  -1.549  1.00  0.00           H  
HETATM   21  H4  UNL     1       1.468   0.941  -1.524  1.00  0.00           H  
HETATM   22  H5  UNL     1       3.193  -0.935  -0.050  1.00  0.00           H  
HETATM   23  H6  UNL     1       1.802   2.768   1.712  1.00  0.00           H  
HETATM   24  H7  UNL     1       3.957  -0.368   2.154  1.00  0.00           H  
HETATM   25  H8  UNL     1      -1.119  -0.203  -2.191  1.00  0.00           H  
HETATM   26  H9  UNL     1      -1.723   1.186  -1.305  1.00  0.00           H  
HETATM   27  H10 UNL     1      -3.708   0.050  -1.091  1.00  0.00           H  
HETATM   28  H11 UNL     1      -3.020  -1.376  -1.897  1.00  0.00           H  
HETATM   29  H12 UNL     1      -3.727  -1.326   0.820  1.00  0.00           H  
HETATM   30  H13 UNL     1      -2.429  -2.434   0.107  1.00  0.00           H  
HETATM   31  H14 UNL     1      -1.269  -1.144   1.804  1.00  0.00           H  
HETATM   32  H15 UNL     1      -2.295   2.712   1.730  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    8   21
CONECT    3    4   22
CONECT    4    5    5    6    7
CONECT    6   23
CONECT    7   24
CONECT    8    9    9   10
CONECT   10   11   14
CONECT   11   12   25   26
CONECT   12   13   27   28
CONECT   13   14   29   30
CONECT   14   15   31
CONECT   15   16   16   17
CONECT   17   32
END

HMDB0255288
     RDKit          3D
N(alpha)-Phosphorylalanylproline
 32 32  0  0  0  0  0  0  0  0999 V2000
    1.7082   -1.1302   -1.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361    0.0194   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958    0.0235   -0.3825 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933    1.2474    0.8166 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.3852    2.1078    0.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820    2.1807    0.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708    0.5269    2.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6275   -0.2631    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965   -0.5530    1.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7610   -0.2464   -0.0600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5301    0.0740   -1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534   -0.6612   -1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7824   -1.3955    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160   -0.5620    0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4146    0.6155    1.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    0.4054    2.4221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196    1.9201    1.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505   -1.5955   -2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245   -0.6989   -2.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297   -1.8859   -1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4684    0.9415   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933   -0.9345   -0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021    2.7684    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9575   -0.3679    2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193   -0.2032   -2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227    1.1855   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7076    0.0499   -1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199   -1.3757   -1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7275   -1.3262    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293   -2.4344    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692   -1.1439    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947    2.7115    1.7303 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  2  0
  4  6  1  0
  4  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  6 23  1  0
  7 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 17 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N(a)-Phosphorylalanylproline	Generator
N(Α)-phosphorylalanylproline	Generator

Chemical Formula

C₈H₁₅N₂O₆P

Average Molecular Weight

266.19

Monoisotopic Molecular Weight

266.066773209

IUPAC Name

1-[2-(phosphonoamino)propanoyl]pyrrolidine-2-carboxylic acid

Traditional Name

1-[2-(phosphonoamino)propanoyl]pyrrolidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(NP(O)(O)=O)C(=O)N1CCCC1C(O)=O

InChI Identifier

InChI=1S/C8H15N2O6P/c1-5(9-17(14,15)16)7(11)10-4-2-3-6(10)8(12)13/h5-6H,2-4H2,1H3,(H,12,13)(H3,9,14,15,16)

InChI Key

UGGHNDGDVCUWQX-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
Proline or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine carboxylic acid
Organic phosphoric acid amide
Organic phosphoric acid derivative
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.6	ALOGPS
logP	-1.6	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	2.82	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	127.17 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	56.65 m³·mol⁻¹	ChemAxon
Polarizability	23.02 Å³	ChemAxon
Number of Rings	1	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]+	148.268	30932474
DeepCCS	[M-H]-	145.91	30932474
DeepCCS	[M-2H]-	179.448	30932474
DeepCCS	[M+Na]+	154.361	30932474
AllCCS	[M+H]+	156.9	32859911
AllCCS	[M+H-H2O]+	153.5	32859911
AllCCS	[M+NH4]+	160.0	32859911
AllCCS	[M+Na]+	161.0	32859911
AllCCS	[M-H]-	153.1	32859911
AllCCS	[M+Na-2H]-	153.4	32859911
AllCCS	[M+HCOO]-	153.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N(alpha)-Phosphorylalanylproline	CC(NP(O)(O)=O)C(=O)N1CCCC1C(O)=O	3052.0	Standard polar	33892256
N(alpha)-Phosphorylalanylproline	CC(NP(O)(O)=O)C(=O)N1CCCC1C(O)=O	1962.2	Standard non polar	33892256
N(alpha)-Phosphorylalanylproline	CC(NP(O)(O)=O)C(=O)N1CCCC1C(O)=O	2499.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N(alpha)-Phosphorylalanylproline,2TMS,isomer #1	CC(NP(=O)(O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	2301.5	Semi standard non polar	33892256
N(alpha)-Phosphorylalanylproline,2TMS,isomer #1	CC(NP(=O)(O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	2253.3	Standard non polar	33892256
N(alpha)-Phosphorylalanylproline,2TMS,isomer #1	CC(NP(=O)(O)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3098.9	Standard polar	33892256
N(alpha)-Phosphorylalanylproline,2TMS,isomer #2	CC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O	2306.9	Semi standard non polar	33892256
N(alpha)-Phosphorylalanylproline,2TMS,isomer #2	CC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O	2296.0	Standard non polar	33892256
N(alpha)-Phosphorylalanylproline,2TMS,isomer #2	CC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O	3158.0	Standard polar	33892256
N(alpha)-Phosphorylalanylproline,2TMS,isomer #3	CC(NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	2336.8	Semi standard non polar	33892256
N(alpha)-Phosphorylalanylproline,2TMS,isomer #3	CC(NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	2269.0	Standard non polar	33892256
N(alpha)-Phosphorylalanylproline,2TMS,isomer #3	CC(NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	2975.2	Standard polar	33892256
N(alpha)-Phosphorylalanylproline,2TMS,isomer #4	CC(C(=O)N1CCCC1C(=O)O)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2335.2	Semi standard non polar	33892256
N(alpha)-Phosphorylalanylproline,2TMS,isomer #4	CC(C(=O)N1CCCC1C(=O)O)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2300.7	Standard non polar	33892256
N(alpha)-Phosphorylalanylproline,2TMS,isomer #4	CC(C(=O)N1CCCC1C(=O)O)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	3117.3	Standard polar	33892256
N(alpha)-Phosphorylalanylproline,3TMS,isomer #1	CC(NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	2307.2	Semi standard non polar	33892256
N(alpha)-Phosphorylalanylproline,3TMS,isomer #1	CC(NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	2311.0	Standard non polar	33892256
N(alpha)-Phosphorylalanylproline,3TMS,isomer #1	CC(NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	2700.2	Standard polar	33892256
N(alpha)-Phosphorylalanylproline,3TMS,isomer #2	CC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2306.7	Semi standard non polar	33892256
N(alpha)-Phosphorylalanylproline,3TMS,isomer #2	CC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2355.2	Standard non polar	33892256
N(alpha)-Phosphorylalanylproline,3TMS,isomer #2	CC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2833.3	Standard polar	33892256
N(alpha)-Phosphorylalanylproline,3TMS,isomer #3	CC(C(=O)N1CCCC1C(=O)O)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2350.5	Semi standard non polar	33892256
N(alpha)-Phosphorylalanylproline,3TMS,isomer #3	CC(C(=O)N1CCCC1C(=O)O)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2392.6	Standard non polar	33892256
N(alpha)-Phosphorylalanylproline,3TMS,isomer #3	CC(C(=O)N1CCCC1C(=O)O)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2766.1	Standard polar	33892256
N(alpha)-Phosphorylalanylproline,4TMS,isomer #1	CC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2339.1	Semi standard non polar	33892256
N(alpha)-Phosphorylalanylproline,4TMS,isomer #1	CC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2426.9	Standard non polar	33892256
N(alpha)-Phosphorylalanylproline,4TMS,isomer #1	CC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2587.2	Standard polar	33892256
N(alpha)-Phosphorylalanylproline,2TBDMS,isomer #1	CC(NP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C	2803.4	Semi standard non polar	33892256
N(alpha)-Phosphorylalanylproline,2TBDMS,isomer #1	CC(NP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C	2682.5	Standard non polar	33892256
N(alpha)-Phosphorylalanylproline,2TBDMS,isomer #1	CC(NP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C	3252.0	Standard polar	33892256
N(alpha)-Phosphorylalanylproline,2TBDMS,isomer #2	CC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O	2824.6	Semi standard non polar	33892256
N(alpha)-Phosphorylalanylproline,2TBDMS,isomer #2	CC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O	2723.9	Standard non polar	33892256
N(alpha)-Phosphorylalanylproline,2TBDMS,isomer #2	CC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O	3306.3	Standard polar	33892256
N(alpha)-Phosphorylalanylproline,2TBDMS,isomer #3	CC(NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)O	2815.8	Semi standard non polar	33892256
N(alpha)-Phosphorylalanylproline,2TBDMS,isomer #3	CC(NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)O	2701.3	Standard non polar	33892256
N(alpha)-Phosphorylalanylproline,2TBDMS,isomer #3	CC(NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)O	3140.1	Standard polar	33892256
N(alpha)-Phosphorylalanylproline,2TBDMS,isomer #4	CC(C(=O)N1CCCC1C(=O)O)N([Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	2838.6	Semi standard non polar	33892256
N(alpha)-Phosphorylalanylproline,2TBDMS,isomer #4	CC(C(=O)N1CCCC1C(=O)O)N([Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	2700.9	Standard non polar	33892256
N(alpha)-Phosphorylalanylproline,2TBDMS,isomer #4	CC(C(=O)N1CCCC1C(=O)O)N([Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3262.6	Standard polar	33892256
N(alpha)-Phosphorylalanylproline,3TBDMS,isomer #1	CC(NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C	2984.5	Semi standard non polar	33892256
N(alpha)-Phosphorylalanylproline,3TBDMS,isomer #1	CC(NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C	2878.4	Standard non polar	33892256
N(alpha)-Phosphorylalanylproline,3TBDMS,isomer #1	CC(NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C	2981.8	Standard polar	33892256
N(alpha)-Phosphorylalanylproline,3TBDMS,isomer #2	CC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3019.1	Semi standard non polar	33892256
N(alpha)-Phosphorylalanylproline,3TBDMS,isomer #2	CC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	2919.3	Standard non polar	33892256
N(alpha)-Phosphorylalanylproline,3TBDMS,isomer #2	CC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3089.0	Standard polar	33892256
N(alpha)-Phosphorylalanylproline,3TBDMS,isomer #3	CC(C(=O)N1CCCC1C(=O)O)N([Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3057.5	Semi standard non polar	33892256
N(alpha)-Phosphorylalanylproline,3TBDMS,isomer #3	CC(C(=O)N1CCCC1C(=O)O)N([Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2940.3	Standard non polar	33892256
N(alpha)-Phosphorylalanylproline,3TBDMS,isomer #3	CC(C(=O)N1CCCC1C(=O)O)N([Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3049.0	Standard polar	33892256
N(alpha)-Phosphorylalanylproline,4TBDMS,isomer #1	CC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3228.0	Semi standard non polar	33892256
N(alpha)-Phosphorylalanylproline,4TBDMS,isomer #1	CC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3091.4	Standard non polar	33892256
N(alpha)-Phosphorylalanylproline,4TBDMS,isomer #1	CC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2954.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N(alpha)-Phosphorylalanylproline GC-MS (Non-derivatized) - 70eV, Positive	splash10-00fu-9520000000-6c701d6db32cec76ea38	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N(alpha)-Phosphorylalanylproline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N(alpha)-Phosphorylalanylproline GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N(alpha)-Phosphorylalanylproline GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N(alpha)-Phosphorylalanylproline GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N(alpha)-Phosphorylalanylproline GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N(alpha)-Phosphorylalanylproline GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N(alpha)-Phosphorylalanylproline GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

64883079

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12800888

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(alpha)-Phosphorylalanylproline (HMDB0255288)

MOL for HMDB0255288 (N(alpha)-Phosphorylalanylproline)

3D MOL for HMDB0255288 (N(alpha)-Phosphorylalanylproline)

3D SDF for HMDB0255288 (N(alpha)-Phosphorylalanylproline)

3D-SDF for HMDB0255288 (N(alpha)-Phosphorylalanylproline)

PDB for HMDB0255288 (N(alpha)-Phosphorylalanylproline)

3D PDB for HMDB0255288 (N(alpha)-Phosphorylalanylproline)

SMILES for HMDB0255288 (N(alpha)-Phosphorylalanylproline)

INCHI for HMDB0255288 (N(alpha)-Phosphorylalanylproline)

Structure for HMDB0255288 (N(alpha)-Phosphorylalanylproline)

3D Structure for HMDB0255288 (N(alpha)-Phosphorylalanylproline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra