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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:49 UTC

Update Date

2021-09-14 15:44:47 UTC

HMDB ID

HMDB0028872

Secondary Accession Numbers

HMDB28872

Metabolite Identification

Common Name

Hydroxyprolyl-Serine

Description

Hydroxyprolyl-Serine is a dipeptide composed of hydroxyproline and serine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite.

Structure

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

HMDB0253730
     RDKit          3D
Chembl4460144
 29 29  0  0  0  0  0  0  0  0999 V2000
   -2.1198   -2.0772   -0.9834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9196   -1.1270   -0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2090   -1.1989   -1.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390    0.0549   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3338    0.2073    1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6609    0.3655    0.8242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0568   -0.1100    0.3765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333    0.7870   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2839    1.7813   -0.7510 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249    0.5462    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -0.7466   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543   -0.5417    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419   -1.4294   -0.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5852    0.8875   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    1.5241   -0.0364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6007   -0.4777   -1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829    0.9484   -0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2930   -0.7610    1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757    1.0021    1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8321    1.3454    0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353   -0.9272    0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319    0.4769    1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059   -0.8523   -1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341   -1.6296    0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075   -0.6251    1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484   -1.4584    0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9906    0.8296   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3177    1.4156    0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242    1.7902   -1.0068 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
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 10  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 15 29  1  0
M  END


  Mrv1652304062013452D          

 15 15  0  0  0  0            999 V2000
    0.4875   -1.6527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -0.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806   -0.7507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327   -0.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202    0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557    1.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132    0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -2.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -3.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -0.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -2.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028872

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(NC(=O)C1CC(O)CN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N2O5/c11-3-6(8(14)15)10-7(13)5-1-4(12)2-9-5/h4-6,9,11-12H,1-3H2,(H,10,13)(H,14,15)

> <INCHI_KEY>
UVSBYUFDCGZIMR-UHFFFAOYSA-N

> <FORMULA>
C8H14N2O5

> <MOLECULAR_WEIGHT>
218.2072

> <EXACT_MASS>
218.090271568

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.829224658888073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2-[(4-hydroxypyrrolidin-2-yl)formamido]propanoic acid

> <ALOGPS_LOGP>
-3.56

> <JCHEM_LOGP>
-5.300638281614294

> <ALOGPS_LOGS>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.574867553983417

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3438951848122587

> <JCHEM_PKA_STRONGEST_BASIC>
9.114886597696763

> <JCHEM_POLAR_SURFACE_AREA>
118.89000000000001

> <JCHEM_REFRACTIVITY>
48.2233

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.70e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2-[(4-hydroxypyrrolidin-2-yl)formamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253730
     RDKit          3D
Chembl4460144
 29 29  0  0  0  0  0  0  0  0999 V2000
   -2.1198   -2.0772   -0.9834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9196   -1.1270   -0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2090   -1.1989   -1.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390    0.0549   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3338    0.2073    1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6609    0.3655    0.8242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0568   -0.1100    0.3765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333    0.7870   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2839    1.7813   -0.7510 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249    0.5462    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -0.7466   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543   -0.5417    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419   -1.4294   -0.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5852    0.8875   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    1.5241   -0.0364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6007   -0.4777   -1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829    0.9484   -0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2930   -0.7610    1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757    1.0021    1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8321    1.3454    0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353   -0.9272    0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319    0.4769    1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059   -0.8523   -1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341   -1.6296    0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075   -0.6251    1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484   -1.4584    0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9906    0.8296   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3177    1.4156    0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242    1.7902   -1.0068 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
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 10  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 15 29  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  N   UNK     0       0.910  -3.085   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.910  -1.545   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.244  -0.775   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.424  -0.775   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.830  -1.401   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -2.861  -0.257   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.091   1.077   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.717   2.484   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.585   0.757   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.244  -3.855   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.244  -5.395   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.577  -6.165   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.577  -3.085   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.577  -1.545   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.911  -3.855   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    4                                                       
CONECT   10    1   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0028872
HETATM    1  O1  UNL     1       2.193   2.144  -0.020  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.968   1.189  -0.276  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.255   1.484  -0.687  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.474  -0.199  -0.127  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.274  -0.930   0.961  1.00  0.00           C  
HETATM    6  O3  UNL     1       3.076  -0.171   2.129  1.00  0.00           O  
HETATM    7  N1  UNL     1       1.106  -0.192   0.312  1.00  0.00           N  
HETATM    8  C4  UNL     1       0.053  -0.841  -0.357  1.00  0.00           C  
HETATM    9  O4  UNL     1       0.249  -1.490  -1.414  1.00  0.00           O  
HETATM   10  C5  UNL     1      -1.329  -0.779   0.172  1.00  0.00           C  
HETATM   11  C6  UNL     1      -1.841   0.641   0.277  1.00  0.00           C  
HETATM   12  C7  UNL     1      -3.314   0.542  -0.054  1.00  0.00           C  
HETATM   13  O5  UNL     1      -3.680   1.566  -0.893  1.00  0.00           O  
HETATM   14  C8  UNL     1      -3.507  -0.815  -0.647  1.00  0.00           C  
HETATM   15  N2  UNL     1      -2.253  -1.501  -0.648  1.00  0.00           N  
HETATM   16  H1  UNL     1       4.761   2.305  -0.456  1.00  0.00           H  
HETATM   17  H2  UNL     1       2.552  -0.790  -1.060  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.349  -0.960   0.721  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.839  -1.931   1.150  1.00  0.00           H  
HETATM   20  H5  UNL     1       3.106   0.774   1.854  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.898   0.335   1.187  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.389  -1.205   1.211  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.332   1.333  -0.402  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.734   1.044   1.305  1.00  0.00           H  
HETATM   25  H10 UNL     1      -3.908   0.593   0.881  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.402   2.425  -0.478  1.00  0.00           H  
HETATM   27  H12 UNL     1      -4.279  -1.411  -0.094  1.00  0.00           H  
HETATM   28  H13 UNL     1      -3.845  -0.661  -1.713  1.00  0.00           H  
HETATM   29  H14 UNL     1      -2.341  -2.499  -0.358  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   16
CONECT    4    5    7   17
CONECT    5    6   18   19
CONECT    6   20
CONECT    7    8   21
CONECT    8    9    9   10
CONECT   10   11   15   22
CONECT   11   12   23   24
CONECT   12   13   14   25
CONECT   13   26
CONECT   14   15   27   28
CONECT   15   29
END

HMDB0253730
     RDKit          3D
Chembl4460144
 29 29  0  0  0  0  0  0  0  0999 V2000
   -2.1198   -2.0772   -0.9834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9196   -1.1270   -0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2090   -1.1989   -1.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390    0.0549   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3338    0.2073    1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6609    0.3655    0.8242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0568   -0.1100    0.3765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333    0.7870   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2839    1.7813   -0.7510 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249    0.5462    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -0.7466   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543   -0.5417    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419   -1.4294   -0.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5852    0.8875   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    1.5241   -0.0364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6007   -0.4777   -1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829    0.9484   -0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2930   -0.7610    1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757    1.0021    1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8321    1.3454    0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353   -0.9272    0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319    0.4769    1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059   -0.8523   -1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341   -1.6296    0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075   -0.6251    1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484   -1.4584    0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9906    0.8296   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3177    1.4156    0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242    1.7902   -1.0068 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
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 10  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 15 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Hydroxyproline serine dipeptide	HMDB
HP-S Dipeptide	HMDB
Hpro-ser	HMDB
HPS Dipeptide	HMDB
Hydroxyproline-serine dipeptide	HMDB
Hydroxyprolylserine	HMDB
L-Hydroxyprolyl-L-serine	HMDB
3-Hydroxy-2-{[hydroxy(4-hydroxypyrrolidin-2-yl)methylidene]amino}propanoate	HMDB

Chemical Formula

C₈H₁₄N₂O₅

Average Molecular Weight

218.2072

Monoisotopic Molecular Weight

218.090271568

IUPAC Name

3-hydroxy-2-[(4-hydroxypyrrolidin-2-yl)formamido]propanoic acid

Traditional Name

3-hydroxy-2-[(4-hydroxypyrrolidin-2-yl)formamido]propanoic acid

CAS Registry Number

Not Available

SMILES

OCC(NC(=O)C1CC(O)CN1)C(O)=O

InChI Identifier

InChI=1S/C8H14N2O5/c11-3-6(8(14)15)10-7(13)5-1-4(12)2-9-5/h4-6,9,11-12H,1-3H2,(H,10,13)(H,14,15)

InChI Key

UVSBYUFDCGZIMR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
N-acyl-alpha-amino acid
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Serine or derivatives
Alpha-amino acid or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Beta-hydroxy acid
Hydroxy acid
Pyrrolidine
1,2-aminoalcohol
Amino acid or derivatives
Amino acid
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Secondary aliphatic amine
Carboxylic acid
Secondary amine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Alcohol
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)

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	-5.3	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	37 g/L	ALOGPS
logP	-3.6	ALOGPS
logP	-5.3	ChemAxon
logS	-0.77	ALOGPS
pKa (Strongest Acidic)	3.34	ChemAxon
pKa (Strongest Basic)	9.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.89 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	48.22 m³·mol⁻¹	ChemAxon
Polarizability	20.83 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
DarkChem	[M+H]+	149.125	31661259
DarkChem	[M-H]-	148.146	31661259
DeepCCS	[M+H]+	144.467	30932474
DeepCCS	[M-H]-	140.64	30932474
DeepCCS	[M-2H]-	177.882	30932474
DeepCCS	[M+Na]+	153.421	30932474
AllCCS	[M+H]+	147.3	32859911
AllCCS	[M+H-H2O]+	143.6	32859911
AllCCS	[M+NH4]+	150.8	32859911
AllCCS	[M+Na]+	151.7	32859911
AllCCS	[M-H]-	145.0	32859911
AllCCS	[M+Na-2H]-	145.4	32859911
AllCCS	[M+HCOO]-	145.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydroxyprolyl-Serine	OCC(NC(=O)C1CC(O)CN1)C(O)=O	3314.6	Standard polar	33892256
Hydroxyprolyl-Serine	OCC(NC(=O)C1CC(O)CN1)C(O)=O	1929.0	Standard non polar	33892256
Hydroxyprolyl-Serine	OCC(NC(=O)C1CC(O)CN1)C(O)=O	2285.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydroxyprolyl-Serine,1TMS,isomer #1	C[Si](C)(C)OCC(NC(=O)C1CC(O)CN1)C(=O)O	2149.6	Semi standard non polar	33892256
Hydroxyprolyl-Serine,1TMS,isomer #2	C[Si](C)(C)OC1CNC(C(=O)NC(CO)C(=O)O)C1	2181.2	Semi standard non polar	33892256
Hydroxyprolyl-Serine,1TMS,isomer #3	C[Si](C)(C)OC(=O)C(CO)NC(=O)C1CC(O)CN1	2150.4	Semi standard non polar	33892256
Hydroxyprolyl-Serine,1TMS,isomer #4	C[Si](C)(C)N(C(=O)C1CC(O)CN1)C(CO)C(=O)O	2162.9	Semi standard non polar	33892256
Hydroxyprolyl-Serine,1TMS,isomer #5	C[Si](C)(C)N1CC(O)CC1C(=O)NC(CO)C(=O)O	2105.3	Semi standard non polar	33892256
Hydroxyprolyl-Serine,2TMS,isomer #1	C[Si](C)(C)OCC(NC(=O)C1CC(O[Si](C)(C)C)CN1)C(=O)O	2164.7	Semi standard non polar	33892256
Hydroxyprolyl-Serine,2TMS,isomer #10	C[Si](C)(C)N1CC(O)CC1C(=O)N(C(CO)C(=O)O)[Si](C)(C)C	2094.0	Semi standard non polar	33892256
Hydroxyprolyl-Serine,2TMS,isomer #2	C[Si](C)(C)OCC(NC(=O)C1CC(O)CN1)C(=O)O[Si](C)(C)C	2150.8	Semi standard non polar	33892256
Hydroxyprolyl-Serine,2TMS,isomer #3	C[Si](C)(C)OCC(C(=O)O)N(C(=O)C1CC(O)CN1)[Si](C)(C)C	2169.6	Semi standard non polar	33892256
Hydroxyprolyl-Serine,2TMS,isomer #4	C[Si](C)(C)OCC(NC(=O)C1CC(O)CN1[Si](C)(C)C)C(=O)O	2142.9	Semi standard non polar	33892256
Hydroxyprolyl-Serine,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(CO)NC(=O)C1CC(O[Si](C)(C)C)CN1	2196.5	Semi standard non polar	33892256
Hydroxyprolyl-Serine,2TMS,isomer #6	C[Si](C)(C)OC1CC(C(=O)NC(CO)C(=O)O)N([Si](C)(C)C)C1	2170.1	Semi standard non polar	33892256
Hydroxyprolyl-Serine,2TMS,isomer #7	C[Si](C)(C)OC1CNC(C(=O)N(C(CO)C(=O)O)[Si](C)(C)C)C1	2158.8	Semi standard non polar	33892256
Hydroxyprolyl-Serine,2TMS,isomer #8	C[Si](C)(C)OC(=O)C(CO)N(C(=O)C1CC(O)CN1)[Si](C)(C)C	2129.4	Semi standard non polar	33892256
Hydroxyprolyl-Serine,2TMS,isomer #9	C[Si](C)(C)OC(=O)C(CO)NC(=O)C1CC(O)CN1[Si](C)(C)C	2133.1	Semi standard non polar	33892256
Hydroxyprolyl-Serine,3TMS,isomer #1	C[Si](C)(C)OCC(NC(=O)C1CC(O[Si](C)(C)C)CN1)C(=O)O[Si](C)(C)C	2164.8	Semi standard non polar	33892256
Hydroxyprolyl-Serine,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CO)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2123.2	Semi standard non polar	33892256
Hydroxyprolyl-Serine,3TMS,isomer #2	C[Si](C)(C)OCC(C(=O)O)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2149.9	Semi standard non polar	33892256
Hydroxyprolyl-Serine,3TMS,isomer #3	C[Si](C)(C)OCC(NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)C(=O)O	2176.9	Semi standard non polar	33892256
Hydroxyprolyl-Serine,3TMS,isomer #4	C[Si](C)(C)OCC(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O)CN1)[Si](C)(C)C	2113.4	Semi standard non polar	33892256
Hydroxyprolyl-Serine,3TMS,isomer #5	C[Si](C)(C)OCC(NC(=O)C1CC(O)CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2147.8	Semi standard non polar	33892256
Hydroxyprolyl-Serine,3TMS,isomer #6	C[Si](C)(C)OCC(C(=O)O)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2164.1	Semi standard non polar	33892256
Hydroxyprolyl-Serine,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CO)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2117.0	Semi standard non polar	33892256
Hydroxyprolyl-Serine,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CO)NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C	2153.6	Semi standard non polar	33892256
Hydroxyprolyl-Serine,3TMS,isomer #9	C[Si](C)(C)OC1CC(C(=O)N(C(CO)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)C1	2151.3	Semi standard non polar	33892256
Hydroxyprolyl-Serine,4TMS,isomer #1	C[Si](C)(C)OCC(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2105.4	Semi standard non polar	33892256
Hydroxyprolyl-Serine,4TMS,isomer #1	C[Si](C)(C)OCC(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2206.2	Standard non polar	33892256
Hydroxyprolyl-Serine,4TMS,isomer #2	C[Si](C)(C)OCC(NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2154.7	Semi standard non polar	33892256
Hydroxyprolyl-Serine,4TMS,isomer #2	C[Si](C)(C)OCC(NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2220.1	Standard non polar	33892256
Hydroxyprolyl-Serine,4TMS,isomer #3	C[Si](C)(C)OCC(C(=O)O)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2202.8	Semi standard non polar	33892256
Hydroxyprolyl-Serine,4TMS,isomer #3	C[Si](C)(C)OCC(C(=O)O)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2238.0	Standard non polar	33892256
Hydroxyprolyl-Serine,4TMS,isomer #4	C[Si](C)(C)OCC(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2163.4	Semi standard non polar	33892256
Hydroxyprolyl-Serine,4TMS,isomer #4	C[Si](C)(C)OCC(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2229.3	Standard non polar	33892256
Hydroxyprolyl-Serine,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CO)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2164.0	Semi standard non polar	33892256
Hydroxyprolyl-Serine,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CO)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2220.8	Standard non polar	33892256
Hydroxyprolyl-Serine,5TMS,isomer #1	C[Si](C)(C)OCC(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2205.2	Semi standard non polar	33892256
Hydroxyprolyl-Serine,5TMS,isomer #1	C[Si](C)(C)OCC(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2273.8	Standard non polar	33892256
Hydroxyprolyl-Serine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(NC(=O)C1CC(O)CN1)C(=O)O	2401.0	Semi standard non polar	33892256
Hydroxyprolyl-Serine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1CNC(C(=O)NC(CO)C(=O)O)C1	2430.9	Semi standard non polar	33892256
Hydroxyprolyl-Serine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CO)NC(=O)C1CC(O)CN1	2418.5	Semi standard non polar	33892256
Hydroxyprolyl-Serine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1CC(O)CN1)C(CO)C(=O)O	2428.3	Semi standard non polar	33892256
Hydroxyprolyl-Serine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1CC(O)CC1C(=O)NC(CO)C(=O)O	2392.6	Semi standard non polar	33892256
Hydroxyprolyl-Serine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)C(=O)O	2667.4	Semi standard non polar	33892256
Hydroxyprolyl-Serine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N1CC(O)CC1C(=O)N(C(CO)C(=O)O)[Si](C)(C)C(C)(C)C	2606.7	Semi standard non polar	33892256
Hydroxyprolyl-Serine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(NC(=O)C1CC(O)CN1)C(=O)O[Si](C)(C)C(C)(C)C	2638.3	Semi standard non polar	33892256
Hydroxyprolyl-Serine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(C(=O)O)N(C(=O)C1CC(O)CN1)[Si](C)(C)C(C)(C)C	2642.0	Semi standard non polar	33892256
Hydroxyprolyl-Serine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(NC(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)C(=O)O	2639.9	Semi standard non polar	33892256
Hydroxyprolyl-Serine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CO)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1	2675.4	Semi standard non polar	33892256
Hydroxyprolyl-Serine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1CC(C(=O)NC(CO)C(=O)O)N([Si](C)(C)C(C)(C)C)C1	2685.9	Semi standard non polar	33892256
Hydroxyprolyl-Serine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1CNC(C(=O)N(C(CO)C(=O)O)[Si](C)(C)C(C)(C)C)C1	2648.9	Semi standard non polar	33892256
Hydroxyprolyl-Serine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CO)N(C(=O)C1CC(O)CN1)[Si](C)(C)C(C)(C)C	2621.3	Semi standard non polar	33892256
Hydroxyprolyl-Serine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CO)NC(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C	2648.3	Semi standard non polar	33892256
Hydroxyprolyl-Serine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)C(=O)O[Si](C)(C)C(C)(C)C	2847.1	Semi standard non polar	33892256
Hydroxyprolyl-Serine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CO)N(C(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2821.6	Semi standard non polar	33892256
Hydroxyprolyl-Serine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(C(=O)O)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)[Si](C)(C)C(C)(C)C	2845.9	Semi standard non polar	33892256
Hydroxyprolyl-Serine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C)C(=O)O	2911.6	Semi standard non polar	33892256
Hydroxyprolyl-Serine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(O)CN1)[Si](C)(C)C(C)(C)C	2810.9	Semi standard non polar	33892256
Hydroxyprolyl-Serine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(NC(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2860.2	Semi standard non polar	33892256
Hydroxyprolyl-Serine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(C(=O)O)N(C(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2855.4	Semi standard non polar	33892256
Hydroxyprolyl-Serine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CO)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)[Si](C)(C)C(C)(C)C	2813.9	Semi standard non polar	33892256
Hydroxyprolyl-Serine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CO)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C	2899.5	Semi standard non polar	33892256
Hydroxyprolyl-Serine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1CC(C(=O)N(C(CO)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1	2876.2	Semi standard non polar	33892256
Hydroxyprolyl-Serine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)[Si](C)(C)C(C)(C)C	2994.5	Semi standard non polar	33892256
Hydroxyprolyl-Serine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)[Si](C)(C)C(C)(C)C	2960.8	Standard non polar	33892256
Hydroxyprolyl-Serine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3090.6	Semi standard non polar	33892256
Hydroxyprolyl-Serine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2972.6	Standard non polar	33892256
Hydroxyprolyl-Serine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(C(=O)O)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3106.2	Semi standard non polar	33892256
Hydroxyprolyl-Serine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(C(=O)O)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2975.6	Standard non polar	33892256
Hydroxyprolyl-Serine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3026.9	Semi standard non polar	33892256
Hydroxyprolyl-Serine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3007.5	Standard non polar	33892256
Hydroxyprolyl-Serine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CO)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3072.0	Semi standard non polar	33892256
Hydroxyprolyl-Serine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CO)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2975.1	Standard non polar	33892256
Hydroxyprolyl-Serine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3275.1	Semi standard non polar	33892256
Hydroxyprolyl-Serine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3172.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyprolyl-Serine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01p9-9610000000-006aff8420f37837242f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyprolyl-Serine GC-MS (3 TMS) - 70eV, Positive	splash10-0aor-3905100000-e008e3d0aeae70fc0905	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyprolyl-Serine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyprolyl-Serine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyprolyl-Serine 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 - Hydroxyprolyl-Serine 10V, Positive-QTOF	splash10-0udi-1490000000-9440edfcbf5a66f90cbd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Serine 20V, Positive-QTOF	splash10-05nr-9410000000-89d5fcf8099178b1f5c7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Serine 40V, Positive-QTOF	splash10-014i-9000000000-087aed3fcab5a82a898b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Serine 10V, Negative-QTOF	splash10-014i-0950000000-606f1910d1af45aef66c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Serine 20V, Negative-QTOF	splash10-06ds-1900000000-82c5f28be02e66c352e0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Serine 40V, Negative-QTOF	splash10-0k9l-9200000000-f6dccda350f29d45a01e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Serine 10V, Negative-QTOF	splash10-014j-0960000000-2ac154b34549d1f8afe6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Serine 20V, Negative-QTOF	splash10-00xr-9700000000-b5a82685ad183065389d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Serine 40V, Negative-QTOF	splash10-00di-9000000000-081f75295060dd8f6b3c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Serine 10V, Positive-QTOF	splash10-029i-9310000000-7fada9cc687a73871ed0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Serine 20V, Positive-QTOF	splash10-000i-9100000000-bc6b09e696a985c161bf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Serine 40V, Positive-QTOF	splash10-00xr-9100000000-104a670c6b2f8c634f2b	2021-09-22	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

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB111901

KNApSAcK ID

Not Available

Chemspider ID

8306152

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10130637

PDB ID

Not Available

ChEBI ID

174107

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

Liu KX, Kato Y, Kaku TI, Santa T, Imai K, Yagi A, Ishizu T, Sugiyama Y: Hydroxyprolylserine derivatives JBP923 and JBP485 exhibit the antihepatitis activities after gastrointestinal absorption in rats. J Pharmacol Exp Ther. 2000 Aug;294(2):510-5. [PubMed:10900226 ]

Showing metabocard for Hydroxyprolyl-Serine (HMDB0028872)

MOL for HMDB0028872 (Hydroxyprolyl-Serine)

3D MOL for HMDB0028872 (Hydroxyprolyl-Serine)

3D SDF for HMDB0028872 (Hydroxyprolyl-Serine)

3D-SDF for HMDB0028872 (Hydroxyprolyl-Serine)

PDB for HMDB0028872 (Hydroxyprolyl-Serine)

3D PDB for HMDB0028872 (Hydroxyprolyl-Serine)

SMILES for HMDB0028872 (Hydroxyprolyl-Serine)

INCHI for HMDB0028872 (Hydroxyprolyl-Serine)

Structure for HMDB0028872 (Hydroxyprolyl-Serine)

3D Structure for HMDB0028872 (Hydroxyprolyl-Serine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra