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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:02:16 UTC

Update Date

2021-09-14 15:36:52 UTC

HMDB ID

HMDB0028732

Secondary Accession Numbers

HMDB28732

Metabolite Identification

Common Name

Asparaginylhydroxyproline

Description

Asparaginylhydroxyproline, also known as N-HP dipeptide or asn-hpro, 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. Asparaginylhydroxyproline has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make asparaginylhydroxyproline a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Asparaginylhydroxyproline.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0028732
     RDKit          3D
Asparaginylhydroxyproline
 32 32  0  0  0  0  0  0  0  0999 V2000
    4.6043    0.8747    0.5208 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743   -0.4136    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7606   -1.3280   -0.2254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106   -0.7245    0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7095   -0.7275   -0.3906 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7122    0.5675   -0.9813 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4019   -1.1448    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285   -2.2838    0.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811   -0.3811    0.1413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8717    0.9191   -0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3354    1.2971   -0.3658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5125    2.6727   -0.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180    0.6173    0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571   -0.7552    0.7065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9215   -1.4903   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6245   -1.7791   -1.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1664   -1.8854    0.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    1.3182    1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9426    1.3790   -0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320   -0.0314    1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6424   -1.7487    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.4742   -1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0587    0.6016   -1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936    1.3227   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485    0.8931   -1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949    1.6327    0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8744    0.8296   -1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4787    2.8358   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8002    0.5179    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867    1.1022    1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9719   -1.3080    1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9874   -1.9056   -0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14  9  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  6
  6 23  1  0
  6 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  6
 12 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  1
 17 32  1  0
M  END

  Mrv1652304062013262D          

 17 17  0  0  0  0            999 V2000
10002.1009 9999.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8128 9999.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.100910000.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8095 9997.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7175 9999.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.0502 9999.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3051 9998.4306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.1301 9998.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.3850 9999.2152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.717510000.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.003110000.9377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.432010000.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.288610000.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.003110001.7627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.574110000.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.859710000.5252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.574110001.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  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  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  4  1  1  0  0  0
  9  1  1  6  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 16  1  0  0  0  0
 11 14  1  6  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028732

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N3O5/c10-5(2-7(11)14)8(15)12-3-4(13)1-6(12)9(16)17/h4-6,13H,1-3,10H2,(H2,11,14)(H,16,17)/t4-,5+,6+/m1/s1

> <INCHI_KEY>
LMVFAFXAMGAFOO-SRQIZXRXSA-N

> <FORMULA>
C9H15N3O5

> <MOLECULAR_WEIGHT>
245.235

> <EXACT_MASS>
245.101170595

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
22.641200441301038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-1-[(2S)-2-amino-3-carbamoylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-3.40

> <JCHEM_LOGP>
-5.7033884264501475

> <ALOGPS_LOGS>
-0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.79570083754897

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.367179498857631

> <JCHEM_PKA_STRONGEST_BASIC>
7.339517872066476

> <JCHEM_POLAR_SURFACE_AREA>
146.95

> <JCHEM_REFRACTIVITY>
54.65930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R)-1-[(2S)-2-amino-3-carbamoylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028732
     RDKit          3D
Asparaginylhydroxyproline
 32 32  0  0  0  0  0  0  0  0999 V2000
    4.6043    0.8747    0.5208 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743   -0.4136    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7606   -1.3280   -0.2254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106   -0.7245    0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7095   -0.7275   -0.3906 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7122    0.5675   -0.9813 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4019   -1.1448    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285   -2.2838    0.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811   -0.3811    0.1413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8717    0.9191   -0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3354    1.2971   -0.3658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5125    2.6727   -0.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180    0.6173    0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571   -0.7552    0.7065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9215   -1.4903   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6245   -1.7791   -1.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1664   -1.8854    0.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    1.3182    1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9426    1.3790   -0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320   -0.0314    1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6424   -1.7487    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.4742   -1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0587    0.6016   -1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936    1.3227   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485    0.8931   -1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949    1.6327    0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8744    0.8296   -1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4787    2.8358   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8002    0.5179    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867    1.1022    1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9719   -1.3080    1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9874   -1.9056   -0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14  9  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  6
  6 23  1  0
  6 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  6
 12 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  1
 17 32  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0    8670.5888665.953   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8671.9178665.183   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0    8670.5888667.490   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8666.3118662.504   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0    8668.0068666.107   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0    8666.7608665.202   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8667.2368663.737   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8668.7768663.737   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8669.2528665.202   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8668.0068667.647   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8666.6728668.417   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    8669.3408668.417   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8665.3398667.647   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0    8666.6728669.957   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0    8664.0058668.417   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0    8662.6718667.647   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0    8664.0058669.957   0.000  0.00  0.00           O+0
CONECT    1    2    3    9                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    7                                                            
CONECT    5    6    9   10                                                  
CONECT    6    7    5                                                       
CONECT    7    6    8    4                                                  
CONECT    8    7    9                                                       
CONECT    9    8    5    1                                                  
CONECT   10    5   11   12                                                  
CONECT   11   10   13   14                                                  
CONECT   12   10                                                            
CONECT   13   11   15                                                       
CONECT   14   11                                                            
CONECT   15   13   17   16                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0028732
HETATM    1  N1  UNL     1       4.604   0.875   0.521  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.074  -0.414   0.328  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.761  -1.328  -0.225  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.711  -0.725   0.765  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.710  -0.727  -0.391  1.00  0.00           C  
HETATM    6  N2  UNL     1       1.712   0.567  -0.981  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.402  -1.145   0.184  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.329  -2.284   0.767  1.00  0.00           O  
HETATM    9  N3  UNL     1      -0.781  -0.381   0.141  1.00  0.00           N  
HETATM   10  C5  UNL     1      -0.872   0.919  -0.486  1.00  0.00           C  
HETATM   11  C6  UNL     1      -2.335   1.297  -0.366  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.513   2.673  -0.324  1.00  0.00           O  
HETATM   13  C7  UNL     1      -2.718   0.617   0.927  1.00  0.00           C  
HETATM   14  C8  UNL     1      -2.057  -0.755   0.707  1.00  0.00           C  
HETATM   15  C9  UNL     1      -2.921  -1.490  -0.233  1.00  0.00           C  
HETATM   16  O4  UNL     1      -2.625  -1.779  -1.401  1.00  0.00           O  
HETATM   17  O5  UNL     1      -4.166  -1.885   0.242  1.00  0.00           O  
HETATM   18  H1  UNL     1       4.667   1.318   1.452  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.943   1.379  -0.343  1.00  0.00           H  
HETATM   20  H3  UNL     1       2.332  -0.031   1.543  1.00  0.00           H  
HETATM   21  H4  UNL     1       2.642  -1.749   1.237  1.00  0.00           H  
HETATM   22  H5  UNL     1       2.093  -1.474  -1.124  1.00  0.00           H  
HETATM   23  H6  UNL     1       2.059   0.602  -1.956  1.00  0.00           H  
HETATM   24  H7  UNL     1       2.094   1.323  -0.372  1.00  0.00           H  
HETATM   25  H8  UNL     1      -0.548   0.893  -1.548  1.00  0.00           H  
HETATM   26  H9  UNL     1      -0.295   1.633   0.130  1.00  0.00           H  
HETATM   27  H10 UNL     1      -2.874   0.830  -1.223  1.00  0.00           H  
HETATM   28  H11 UNL     1      -3.479   2.836  -0.215  1.00  0.00           H  
HETATM   29  H12 UNL     1      -3.800   0.518   1.070  1.00  0.00           H  
HETATM   30  H13 UNL     1      -2.187   1.102   1.749  1.00  0.00           H  
HETATM   31  H14 UNL     1      -1.972  -1.308   1.650  1.00  0.00           H  
HETATM   32  H15 UNL     1      -4.987  -1.906  -0.349  1.00  0.00           H  
CONECT    1    2   18   19
CONECT    2    3    3    4
CONECT    4    5   20   21
CONECT    5    6    7   22
CONECT    6   23   24
CONECT    7    8    8    9
CONECT    9   10   14
CONECT   10   11   25   26
CONECT   11   12   13   27
CONECT   12   28
CONECT   13   14   29   30
CONECT   14   15   31
CONECT   15   16   16   17
CONECT   17   32
END

HMDB0028732
     RDKit          3D
Asparaginylhydroxyproline
 32 32  0  0  0  0  0  0  0  0999 V2000
    4.6043    0.8747    0.5208 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743   -0.4136    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7606   -1.3280   -0.2254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106   -0.7245    0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7095   -0.7275   -0.3906 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7122    0.5675   -0.9813 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4019   -1.1448    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285   -2.2838    0.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811   -0.3811    0.1413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8717    0.9191   -0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3354    1.2971   -0.3658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5125    2.6727   -0.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180    0.6173    0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571   -0.7552    0.7065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9215   -1.4903   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6245   -1.7791   -1.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1664   -1.8854    0.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    1.3182    1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9426    1.3790   -0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320   -0.0314    1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6424   -1.7487    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.4742   -1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0587    0.6016   -1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936    1.3227   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485    0.8931   -1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949    1.6327    0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8744    0.8296   -1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4787    2.8358   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8002    0.5179    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867    1.1022    1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9719   -1.3080    1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9874   -1.9056   -0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14  9  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  6
  6 23  1  0
  6 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  6
 12 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  1
 17 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Asparagine hydroxyproline dipeptide	HMDB
Asn-hpro	HMDB
Asparagine-hydroxyproline dipeptide	HMDB
L-Asparaginyl-L-hydroxyproline	HMDB
N-HP Dipeptide	HMDB
NHP Dipeptide	HMDB
Asn-hyp	HMDB
Asparaginyl-hydroxyproline	HMDB
L-Asn-L-hyp	HMDB
(2S,4R)-1-[(2S)-2-Amino-3-(C-hydroxycarbonimidoyl)propanoyl]-4-hydroxypyrrolidine-2-carboxylate	HMDB
Asparaginylhydroxyproline	HMDB

Chemical Formula

C₉H₁₅N₃O₅

Average Molecular Weight

245.235

Monoisotopic Molecular Weight

245.101170595

IUPAC Name

(2S,4R)-1-[(2S)-2-amino-3-carbamoylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

Traditional Name

(2S,4R)-1-[(2S)-2-amino-3-carbamoylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

CAS Registry Number

844640-50-2

SMILES

N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(O)=O

InChI Identifier

InChI=1S/C9H15N3O5/c10-5(2-7(11)14)8(15)12-3-4(13)1-6(12)9(16)17/h4-6,13H,1-3,10H2,(H2,11,14)(H,16,17)/t4-,5+,6+/m1/s1

InChI Key

LMVFAFXAMGAFOO-SRQIZXRXSA-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
N-acyl-alpha amino acid or derivatives
Proline or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Fatty amide
Fatty acyl
Tertiary carboxylic acid amide
Pyrrolidine
Secondary alcohol
Primary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Amino acid
Azacycle
Organoheterocyclic compound
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Primary aliphatic amine
Alcohol
Organonitrogen compound
Organooxygen compound
Carbonyl group
Primary amine
Amine
Organic oxygen compound
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Feces (PMID: 26848182)

Source

Endogenous

Endogenous (HMDB: HMDB0028732)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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	-5.7	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	39.3 g/L	ALOGPS
logP	-3.4	ALOGPS
logP	-5.7	ChemAxon
logS	-0.79	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	7.34	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	146.95 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	54.66 m³·mol⁻¹	ChemAxon
Polarizability	22.64 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]+	158.714	30932474
DeepCCS	[M-H]-	156.356	30932474
DeepCCS	[M-2H]-	189.243	30932474
DeepCCS	[M+Na]+	164.808	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Asparaginylhydroxyproline	N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(O)=O	3222.7	Standard polar	33892256
Asparaginylhydroxyproline	N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(O)=O	2351.1	Standard non polar	33892256
Asparaginylhydroxyproline	N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(O)=O	2628.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Asparaginylhydroxyproline,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(N)=O)C1	2455.1	Semi standard non polar	33892256
Asparaginylhydroxyproline,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)CC(N)=O	2368.9	Semi standard non polar	33892256
Asparaginylhydroxyproline,1TMS,isomer #3	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	2425.8	Semi standard non polar	33892256
Asparaginylhydroxyproline,1TMS,isomer #4	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	2436.5	Semi standard non polar	33892256
Asparaginylhydroxyproline,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C)CN1C(=O)[C@@H](N)CC(N)=O	2399.5	Semi standard non polar	33892256
Asparaginylhydroxyproline,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O	2427.5	Semi standard non polar	33892256
Asparaginylhydroxyproline,2TMS,isomer #3	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O	2446.7	Semi standard non polar	33892256
Asparaginylhydroxyproline,2TMS,isomer #4	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C	2391.3	Semi standard non polar	33892256
Asparaginylhydroxyproline,2TMS,isomer #5	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C	2386.2	Semi standard non polar	33892256
Asparaginylhydroxyproline,2TMS,isomer #6	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	2461.2	Semi standard non polar	33892256
Asparaginylhydroxyproline,2TMS,isomer #7	C[Si](C)(C)N([C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)O)[Si](C)(C)C	2521.1	Semi standard non polar	33892256
Asparaginylhydroxyproline,2TMS,isomer #8	C[Si](C)(C)N(C(=O)C[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)O)[Si](C)(C)C	2500.4	Semi standard non polar	33892256
Asparaginylhydroxyproline,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C	2391.4	Semi standard non polar	33892256
Asparaginylhydroxyproline,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C	2344.7	Standard non polar	33892256
Asparaginylhydroxyproline,3TMS,isomer #10	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2546.1	Semi standard non polar	33892256
Asparaginylhydroxyproline,3TMS,isomer #10	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2557.8	Standard non polar	33892256
Asparaginylhydroxyproline,3TMS,isomer #2	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C	2398.0	Semi standard non polar	33892256
Asparaginylhydroxyproline,3TMS,isomer #2	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C	2419.6	Standard non polar	33892256
Asparaginylhydroxyproline,3TMS,isomer #3	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O	2447.6	Semi standard non polar	33892256
Asparaginylhydroxyproline,3TMS,isomer #3	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O	2518.3	Standard non polar	33892256
Asparaginylhydroxyproline,3TMS,isomer #4	C[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C1	2558.8	Semi standard non polar	33892256
Asparaginylhydroxyproline,3TMS,isomer #4	C[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C1	2457.7	Standard non polar	33892256
Asparaginylhydroxyproline,3TMS,isomer #5	C[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1	2509.0	Semi standard non polar	33892256
Asparaginylhydroxyproline,3TMS,isomer #5	C[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1	2522.2	Standard non polar	33892256
Asparaginylhydroxyproline,3TMS,isomer #6	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C	2427.4	Semi standard non polar	33892256
Asparaginylhydroxyproline,3TMS,isomer #6	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C	2441.5	Standard non polar	33892256
Asparaginylhydroxyproline,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2505.2	Semi standard non polar	33892256
Asparaginylhydroxyproline,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2421.4	Standard non polar	33892256
Asparaginylhydroxyproline,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2448.9	Semi standard non polar	33892256
Asparaginylhydroxyproline,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2470.9	Standard non polar	33892256
Asparaginylhydroxyproline,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	2513.2	Semi standard non polar	33892256
Asparaginylhydroxyproline,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	2521.5	Standard non polar	33892256
Asparaginylhydroxyproline,4TMS,isomer #1	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C	2417.2	Semi standard non polar	33892256
Asparaginylhydroxyproline,4TMS,isomer #1	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C	2500.7	Standard non polar	33892256
Asparaginylhydroxyproline,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C)CN1C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2553.9	Semi standard non polar	33892256
Asparaginylhydroxyproline,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C)CN1C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2448.3	Standard non polar	33892256
Asparaginylhydroxyproline,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C)CN1C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2500.6	Semi standard non polar	33892256
Asparaginylhydroxyproline,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C)CN1C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2511.3	Standard non polar	33892256
Asparaginylhydroxyproline,4TMS,isomer #4	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O	2522.5	Semi standard non polar	33892256
Asparaginylhydroxyproline,4TMS,isomer #4	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O	2595.7	Standard non polar	33892256
Asparaginylhydroxyproline,4TMS,isomer #5	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2573.7	Semi standard non polar	33892256
Asparaginylhydroxyproline,4TMS,isomer #5	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2609.3	Standard non polar	33892256
Asparaginylhydroxyproline,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C	2499.0	Semi standard non polar	33892256
Asparaginylhydroxyproline,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C	2525.8	Standard non polar	33892256
Asparaginylhydroxyproline,4TMS,isomer #7	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2551.5	Semi standard non polar	33892256
Asparaginylhydroxyproline,4TMS,isomer #7	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2545.3	Standard non polar	33892256
Asparaginylhydroxyproline,4TMS,isomer #8	C[Si](C)(C)N(C(=O)C[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2664.2	Semi standard non polar	33892256
Asparaginylhydroxyproline,4TMS,isomer #8	C[Si](C)(C)N(C(=O)C[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2644.1	Standard non polar	33892256
Asparaginylhydroxyproline,5TMS,isomer #1	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C	2513.1	Semi standard non polar	33892256
Asparaginylhydroxyproline,5TMS,isomer #1	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C	2572.3	Standard non polar	33892256
Asparaginylhydroxyproline,5TMS,isomer #2	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2574.3	Semi standard non polar	33892256
Asparaginylhydroxyproline,5TMS,isomer #2	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2581.5	Standard non polar	33892256
Asparaginylhydroxyproline,5TMS,isomer #3	C[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1	2704.3	Semi standard non polar	33892256
Asparaginylhydroxyproline,5TMS,isomer #3	C[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1	2698.2	Standard non polar	33892256
Asparaginylhydroxyproline,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2694.5	Semi standard non polar	33892256
Asparaginylhydroxyproline,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2639.0	Standard non polar	33892256
Asparaginylhydroxyproline,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C)CN1C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2743.1	Semi standard non polar	33892256
Asparaginylhydroxyproline,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C)CN1C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2667.0	Standard non polar	33892256
Asparaginylhydroxyproline,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(N)=O)C1	2675.6	Semi standard non polar	33892256
Asparaginylhydroxyproline,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)CC(N)=O	2610.9	Semi standard non polar	33892256
Asparaginylhydroxyproline,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	2656.8	Semi standard non polar	33892256
Asparaginylhydroxyproline,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	2685.5	Semi standard non polar	33892256
Asparaginylhydroxyproline,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)[C@@H](N)CC(N)=O	2863.8	Semi standard non polar	33892256
Asparaginylhydroxyproline,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O	2898.3	Semi standard non polar	33892256
Asparaginylhydroxyproline,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O	2938.4	Semi standard non polar	33892256
Asparaginylhydroxyproline,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	2847.8	Semi standard non polar	33892256
Asparaginylhydroxyproline,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	2857.3	Semi standard non polar	33892256
Asparaginylhydroxyproline,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	2936.0	Semi standard non polar	33892256
Asparaginylhydroxyproline,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N([C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)O)[Si](C)(C)C(C)(C)C	2973.3	Semi standard non polar	33892256
Asparaginylhydroxyproline,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(=O)C[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)O)[Si](C)(C)C(C)(C)C	2962.7	Semi standard non polar	33892256
Asparaginylhydroxyproline,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3082.3	Semi standard non polar	33892256
Asparaginylhydroxyproline,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	2932.5	Standard non polar	33892256
Asparaginylhydroxyproline,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3228.8	Semi standard non polar	33892256
Asparaginylhydroxyproline,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3113.7	Standard non polar	33892256
Asparaginylhydroxyproline,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3077.2	Semi standard non polar	33892256
Asparaginylhydroxyproline,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	2988.2	Standard non polar	33892256
Asparaginylhydroxyproline,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O	3153.6	Semi standard non polar	33892256
Asparaginylhydroxyproline,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O	3048.0	Standard non polar	33892256
Asparaginylhydroxyproline,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1	3232.0	Semi standard non polar	33892256
Asparaginylhydroxyproline,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1	3048.8	Standard non polar	33892256
Asparaginylhydroxyproline,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1	3183.5	Semi standard non polar	33892256
Asparaginylhydroxyproline,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1	3107.0	Standard non polar	33892256
Asparaginylhydroxyproline,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3098.6	Semi standard non polar	33892256
Asparaginylhydroxyproline,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3000.2	Standard non polar	33892256
Asparaginylhydroxyproline,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3176.0	Semi standard non polar	33892256
Asparaginylhydroxyproline,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3018.5	Standard non polar	33892256
Asparaginylhydroxyproline,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3107.5	Semi standard non polar	33892256
Asparaginylhydroxyproline,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3074.6	Standard non polar	33892256
Asparaginylhydroxyproline,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	3191.7	Semi standard non polar	33892256
Asparaginylhydroxyproline,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	3116.3	Standard non polar	33892256
Asparaginylhydroxyproline,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3318.1	Semi standard non polar	33892256
Asparaginylhydroxyproline,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3168.2	Standard non polar	33892256
Asparaginylhydroxyproline,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3443.9	Semi standard non polar	33892256
Asparaginylhydroxyproline,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3168.6	Standard non polar	33892256
Asparaginylhydroxyproline,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3358.0	Semi standard non polar	33892256
Asparaginylhydroxyproline,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3217.2	Standard non polar	33892256
Asparaginylhydroxyproline,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O	3421.3	Semi standard non polar	33892256
Asparaginylhydroxyproline,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O	3288.1	Standard non polar	33892256
Asparaginylhydroxyproline,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3479.0	Semi standard non polar	33892256
Asparaginylhydroxyproline,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3280.8	Standard non polar	33892256
Asparaginylhydroxyproline,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3371.6	Semi standard non polar	33892256
Asparaginylhydroxyproline,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3251.9	Standard non polar	33892256
Asparaginylhydroxyproline,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3431.6	Semi standard non polar	33892256
Asparaginylhydroxyproline,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3249.2	Standard non polar	33892256
Asparaginylhydroxyproline,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(=O)C[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3526.9	Semi standard non polar	33892256
Asparaginylhydroxyproline,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(=O)C[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3375.0	Standard non polar	33892256
Asparaginylhydroxyproline,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3606.8	Semi standard non polar	33892256
Asparaginylhydroxyproline,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3394.6	Standard non polar	33892256
Asparaginylhydroxyproline,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3671.1	Semi standard non polar	33892256
Asparaginylhydroxyproline,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3379.6	Standard non polar	33892256
Asparaginylhydroxyproline,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1	3759.3	Semi standard non polar	33892256
Asparaginylhydroxyproline,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1	3518.8	Standard non polar	33892256
Asparaginylhydroxyproline,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3720.6	Semi standard non polar	33892256
Asparaginylhydroxyproline,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3489.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Asparaginylhydroxyproline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylhydroxyproline 10V, Positive-QTOF	splash10-0032-0690000000-0b941cf66b479d7d3799	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylhydroxyproline 20V, Positive-QTOF	splash10-03ea-5930000000-dbf0f4dadbd7bfacc8f6	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylhydroxyproline 40V, Positive-QTOF	splash10-0ika-9500000000-0539538a2c044baf4f8d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylhydroxyproline 10V, Negative-QTOF	splash10-004l-0390000000-18d5d8312c2d6fbf4893	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylhydroxyproline 20V, Negative-QTOF	splash10-03di-0900000000-d4940b2c252a276a24cf	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylhydroxyproline 40V, Negative-QTOF	splash10-0006-9300000000-dd5e438083b24f1738f6	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Crohns disease	26848182	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Iron deficiency	26848182	details

Associated Disorders and Diseases

Disease References

Crohn's disease
Lee T, Clavel T, Smirnov K, Schmidt A, Lagkouvardos I, Walker A, Lucio M, Michalke B, Schmitt-Kopplin P, Fedorak R, Haller D: Oral versus intravenous iron replacement therapy distinctly alters the gut microbiota and metabolome in patients with IBD. Gut. 2017 May;66(5):863-871. doi: 10.1136/gutjnl-2015-309940. Epub 2016 Feb 4. [PubMed:26848182 ]
Iron deficiency
Lee T, Clavel T, Smirnov K, Schmidt A, Lagkouvardos I, Walker A, Lucio M, Michalke B, Schmitt-Kopplin P, Fedorak R, Haller D: Oral versus intravenous iron replacement therapy distinctly alters the gut microbiota and metabolome in patients with IBD. Gut. 2017 May;66(5):863-871. doi: 10.1136/gutjnl-2015-309940. Epub 2016 Feb 4. [PubMed:26848182 ]

Associated OMIM IDs

266600 (Crohn's disease)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111789

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156908025

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

Not Available

Showing metabocard for Asparaginylhydroxyproline (HMDB0028732)

MOL for HMDB0028732 (Asparaginylhydroxyproline)

3D MOL for HMDB0028732 (Asparaginylhydroxyproline)

3D SDF for HMDB0028732 (Asparaginylhydroxyproline)

3D-SDF for HMDB0028732 (Asparaginylhydroxyproline)

PDB for HMDB0028732 (Asparaginylhydroxyproline)

3D PDB for HMDB0028732 (Asparaginylhydroxyproline)

SMILES for HMDB0028732 (Asparaginylhydroxyproline)

INCHI for HMDB0028732 (Asparaginylhydroxyproline)

Structure for HMDB0028732 (Asparaginylhydroxyproline)

3D Structure for HMDB0028732 (Asparaginylhydroxyproline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra