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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:48 UTC

Update Date

2021-09-14 15:46:37 UTC

HMDB ID

HMDB0028868

Secondary Accession Numbers

HMDB28868

Metabolite Identification

Common Name

Hydroxyprolyl-Lysine

Description

Hydroxyprolyl-Lysine is a dipeptide composed of hydroxyproline and lysine. 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

HMDB0028868
     RDKit          3D
Hydroxyprolyl-Lysine
 39 39  0  0  0  0  0  0  0  0999 V2000
    4.4992    1.3234    0.9178 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    0.8555   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971   -0.6278   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -1.3523   -1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638   -1.0364   -0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812   -1.3161    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174   -0.9427    0.4573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911    0.3323    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204    1.1316    1.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6422    0.6701    0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2834    0.2138   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1986    1.3258   -0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8857    1.7987   -2.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683    2.4412    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141    2.1134    0.8481 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8194   -2.7115    0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038   -3.3636    1.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283   -3.3718    1.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4587    1.3953    0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977    2.1784    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343    1.3241   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575    1.1708    0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487   -0.9357    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6600   -0.9359   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8366   -2.4421   -0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350   -1.1584   -2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9938   -0.0024   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773   -1.6863   -1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660   -0.5777    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086   -1.6118    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1555    0.2705    1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5420   -0.0680   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9148   -0.6860   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2765    1.0005   -0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680    1.1947   -2.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8063    2.4924    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8667    3.4364   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053    2.5522    1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676   -4.3947    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  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
  6 16  1  0
 16 17  2  0
 16 18  1  0
 15 10  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 18 39  1  0
M  END

  Mrv1652304062013452D          

 18 18  0  0  0  0            999 V2000
   -0.5662   -4.8202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206   -4.8202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351   -6.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358   -3.9997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428   -3.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553   -4.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758   -4.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033   -5.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062   -6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206   -6.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -6.4702    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  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
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 10 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028868

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H21N3O4/c12-4-2-1-3-8(11(17)18)14-10(16)9-5-7(15)6-13-9/h7-9,13,15H,1-6,12H2,(H,14,16)(H,17,18)

> <INCHI_KEY>
BXAQOKHDAYJQPA-UHFFFAOYSA-N

> <FORMULA>
C11H21N3O4

> <MOLECULAR_WEIGHT>
259.3021

> <EXACT_MASS>
259.153206175

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.166323898594136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-2-[(4-hydroxypyrrolidin-2-yl)formamido]hexanoic acid

> <ALOGPS_LOGP>
-3.03

> <JCHEM_LOGP>
-4.404861605907182

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.667819984995948

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6685362786559987

> <JCHEM_PKA_STRONGEST_BASIC>
10.23935485929652

> <JCHEM_POLAR_SURFACE_AREA>
124.68

> <JCHEM_REFRACTIVITY>
63.991800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-2-[(4-hydroxypyrrolidin-2-yl)formamido]hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028868
     RDKit          3D
Hydroxyprolyl-Lysine
 39 39  0  0  0  0  0  0  0  0999 V2000
    4.4992    1.3234    0.9178 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    0.8555   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971   -0.6278   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -1.3523   -1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638   -1.0364   -0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812   -1.3161    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174   -0.9427    0.4573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911    0.3323    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204    1.1316    1.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6422    0.6701    0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2834    0.2138   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1986    1.3258   -0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8857    1.7987   -2.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683    2.4412    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141    2.1134    0.8481 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8194   -2.7115    0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038   -3.3636    1.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283   -3.3718    1.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4587    1.3953    0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977    2.1784    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343    1.3241   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575    1.1708    0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487   -0.9357    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6600   -0.9359   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8366   -2.4421   -0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350   -1.1584   -2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9938   -0.0024   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773   -1.6863   -1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660   -0.5777    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086   -1.6118    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1555    0.2705    1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5420   -0.0680   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9148   -0.6860   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2765    1.0005   -0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680    1.1947   -2.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8063    2.4924    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8667    3.4364   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053    2.5522    1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676   -4.3947    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  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
  6 16  1  0
 16 17  2  0
 16 18  1  0
 15 10  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 18 39  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      -1.057  -8.998   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.277  -9.768   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.611  -8.998   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.944  -9.768   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.278  -8.998   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.612  -9.768   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       6.945  -8.998   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       8.279  -9.768   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.279 -11.308   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.613  -8.998   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       9.773  -7.466   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      11.280  -7.146   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.050  -8.480   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.581  -8.641   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.019  -9.624   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.612 -11.308   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.945 -12.078   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.278 -12.078   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   10                                                       
CONECT   16    6   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0028868
HETATM    1  N1  UNL     1       4.499   1.323   0.918  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.540   0.855  -0.105  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.597  -0.628  -0.060  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.706  -1.352  -1.020  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.264  -1.036  -0.866  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.681  -1.316   0.495  1.00  0.00           C  
HETATM    7  N2  UNL     1      -0.717  -0.943   0.457  1.00  0.00           N  
HETATM    8  C6  UNL     1      -1.191   0.332   0.916  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.320   1.132   1.347  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.642   0.670   0.869  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.283   0.214  -0.398  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.199   1.326  -0.806  1.00  0.00           C  
HETATM   13  O2  UNL     1      -3.886   1.799  -2.073  1.00  0.00           O  
HETATM   14  C10 UNL     1      -3.968   2.441   0.176  1.00  0.00           C  
HETATM   15  N3  UNL     1      -2.714   2.113   0.848  1.00  0.00           N  
HETATM   16  C11 UNL     1       0.819  -2.711   0.959  1.00  0.00           C  
HETATM   17  O3  UNL     1      -0.204  -3.364   1.279  1.00  0.00           O  
HETATM   18  O4  UNL     1       2.028  -3.372   1.071  1.00  0.00           O  
HETATM   19  H1  UNL     1       5.459   1.395   0.553  1.00  0.00           H  
HETATM   20  H2  UNL     1       4.198   2.178   1.387  1.00  0.00           H  
HETATM   21  H3  UNL     1       3.834   1.324  -1.040  1.00  0.00           H  
HETATM   22  H4  UNL     1       2.557   1.171   0.277  1.00  0.00           H  
HETATM   23  H5  UNL     1       3.449  -0.936   0.997  1.00  0.00           H  
HETATM   24  H6  UNL     1       4.660  -0.936  -0.286  1.00  0.00           H  
HETATM   25  H7  UNL     1       2.837  -2.442  -0.871  1.00  0.00           H  
HETATM   26  H8  UNL     1       3.035  -1.158  -2.067  1.00  0.00           H  
HETATM   27  H9  UNL     1       0.994  -0.002  -1.141  1.00  0.00           H  
HETATM   28  H10 UNL     1       0.677  -1.686  -1.582  1.00  0.00           H  
HETATM   29  H11 UNL     1       1.166  -0.578   1.196  1.00  0.00           H  
HETATM   30  H12 UNL     1      -1.409  -1.612   0.082  1.00  0.00           H  
HETATM   31  H13 UNL     1      -3.155   0.270   1.788  1.00  0.00           H  
HETATM   32  H14 UNL     1      -2.542  -0.068  -1.185  1.00  0.00           H  
HETATM   33  H15 UNL     1      -3.915  -0.686  -0.138  1.00  0.00           H  
HETATM   34  H16 UNL     1      -5.276   1.001  -0.785  1.00  0.00           H  
HETATM   35  H17 UNL     1      -3.268   1.195  -2.557  1.00  0.00           H  
HETATM   36  H18 UNL     1      -4.806   2.492   0.891  1.00  0.00           H  
HETATM   37  H19 UNL     1      -3.867   3.436  -0.307  1.00  0.00           H  
HETATM   38  H20 UNL     1      -2.705   2.552   1.795  1.00  0.00           H  
HETATM   39  H21 UNL     1       2.068  -4.395   0.976  1.00  0.00           H  
CONECT    1    2   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   16   29
CONECT    7    8   30
CONECT    8    9    9   10
CONECT   10   11   15   31
CONECT   11   12   32   33
CONECT   12   13   14   34
CONECT   13   35
CONECT   14   15   36   37
CONECT   15   38
CONECT   16   17   17   18
CONECT   18   39
END

HMDB0028868
     RDKit          3D
Hydroxyprolyl-Lysine
 39 39  0  0  0  0  0  0  0  0999 V2000
    4.4992    1.3234    0.9178 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    0.8555   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971   -0.6278   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -1.3523   -1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638   -1.0364   -0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812   -1.3161    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174   -0.9427    0.4573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911    0.3323    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204    1.1316    1.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6422    0.6701    0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2834    0.2138   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1986    1.3258   -0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8857    1.7987   -2.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683    2.4412    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141    2.1134    0.8481 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8194   -2.7115    0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038   -3.3636    1.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283   -3.3718    1.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4587    1.3953    0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977    2.1784    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343    1.3241   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575    1.1708    0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487   -0.9357    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6600   -0.9359   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8366   -2.4421   -0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350   -1.1584   -2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9938   -0.0024   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773   -1.6863   -1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660   -0.5777    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086   -1.6118    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1555    0.2705    1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5420   -0.0680   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9148   -0.6860   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2765    1.0005   -0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680    1.1947   -2.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8063    2.4924    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8667    3.4364   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053    2.5522    1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676   -4.3947    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  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
  6 16  1  0
 16 17  2  0
 16 18  1  0
 15 10  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 18 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Hydroxyproline lysine dipeptide	HMDB
HP-K Dipeptide	HMDB
HPK Dipeptide	HMDB
Hpro-lys	HMDB
Hydroxyproline-lysine dipeptide	HMDB
Hydroxyprolyllysine	HMDB
L-Hydroxyprolyl-L-lysine	HMDB
6-Amino-2-{[hydroxy(4-hydroxypyrrolidin-2-yl)methylidene]amino}hexanoate	HMDB

Chemical Formula

C₁₁H₂₁N₃O₄

Average Molecular Weight

259.3021

Monoisotopic Molecular Weight

259.153206175

IUPAC Name

6-amino-2-[(4-hydroxypyrrolidin-2-yl)formamido]hexanoic acid

Traditional Name

6-amino-2-[(4-hydroxypyrrolidin-2-yl)formamido]hexanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C11H21N3O4/c12-4-2-1-3-8(11(17)18)14-10(16)9-5-7(15)6-13-9/h7-9,13,15H,1-6,12H2,(H,14,16)(H,17,18)

InChI Key

BXAQOKHDAYJQPA-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0028868)

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	-4.51	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	13.1 g/L	ALOGPS
logP	-3	ALOGPS
logP	-4.4	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	3.67	ChemAxon
pKa (Strongest Basic)	10.24	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	124.68 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	63.99 m³·mol⁻¹	ChemAxon
Polarizability	27.17 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]+	163.146	31661259
DarkChem	[M-H]-	158.098	31661259
DeepCCS	[M+H]+	159.824	30932474
DeepCCS	[M-H]-	156.8	30932474
DeepCCS	[M-2H]-	192.16	30932474
DeepCCS	[M+Na]+	168.359	30932474
AllCCS	[M+H]+	157.6	32859911
AllCCS	[M+H-H2O]+	154.4	32859911
AllCCS	[M+NH4]+	160.6	32859911
AllCCS	[M+Na]+	161.5	32859911
AllCCS	[M-H]-	161.3	32859911
AllCCS	[M+Na-2H]-	161.4	32859911
AllCCS	[M+HCOO]-	161.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydroxyprolyl-Lysine	NCCCCC(NC(=O)C1CC(O)CN1)C(O)=O	3486.0	Standard polar	33892256
Hydroxyprolyl-Lysine	NCCCCC(NC(=O)C1CC(O)CN1)C(O)=O	2317.7	Standard non polar	33892256
Hydroxyprolyl-Lysine	NCCCCC(NC(=O)C1CC(O)CN1)C(O)=O	2416.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydroxyprolyl-Lysine,1TMS,isomer #1	C[Si](C)(C)OC1CNC(C(=O)NC(CCCCN)C(=O)O)C1	2478.9	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCCN)NC(=O)C1CC(O)CN1	2453.2	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,1TMS,isomer #3	C[Si](C)(C)NCCCCC(NC(=O)C1CC(O)CN1)C(=O)O	2607.6	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,1TMS,isomer #4	C[Si](C)(C)N(C(=O)C1CC(O)CN1)C(CCCCN)C(=O)O	2452.2	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,1TMS,isomer #5	C[Si](C)(C)N1CC(O)CC1C(=O)NC(CCCCN)C(=O)O	2441.8	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN)NC(=O)C1CC(O[Si](C)(C)C)CN1	2460.5	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,2TMS,isomer #10	C[Si](C)(C)NCCCCC(NC(=O)C1CC(O)CN1[Si](C)(C)C)C(=O)O	2603.2	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,2TMS,isomer #11	C[Si](C)(C)N1CC(O)CC1C(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C	2395.9	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,2TMS,isomer #2	C[Si](C)(C)NCCCCC(NC(=O)C1CC(O[Si](C)(C)C)CN1)C(=O)O	2641.2	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,2TMS,isomer #3	C[Si](C)(C)OC1CC(C(=O)NC(CCCCN)C(=O)O)N([Si](C)(C)C)C1	2491.8	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,2TMS,isomer #4	C[Si](C)(C)OC1CNC(C(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C)C1	2431.1	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,2TMS,isomer #5	C[Si](C)(C)NCCCCC(NC(=O)C1CC(O)CN1)C(=O)O[Si](C)(C)C	2612.4	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,2TMS,isomer #6	C[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)C1CC(O)CN1)[Si](C)(C)C	2396.0	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,2TMS,isomer #7	C[Si](C)(C)OC(=O)C(CCCCN)NC(=O)C1CC(O)CN1[Si](C)(C)C	2434.5	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,2TMS,isomer #8	C[Si](C)(C)N(CCCCC(NC(=O)C1CC(O)CN1)C(=O)O)[Si](C)(C)C	2772.0	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,2TMS,isomer #9	C[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)C1CC(O)CN1)[Si](C)(C)C	2575.7	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,3TMS,isomer #1	C[Si](C)(C)NCCCCC(NC(=O)C1CC(O[Si](C)(C)C)CN1)C(=O)O[Si](C)(C)C	2582.9	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,3TMS,isomer #1	C[Si](C)(C)NCCCCC(NC(=O)C1CC(O[Si](C)(C)C)CN1)C(=O)O[Si](C)(C)C	2543.6	Standard non polar	33892256
Hydroxyprolyl-Lysine,3TMS,isomer #10	C[Si](C)(C)NCCCCC(NC(=O)C1CC(O)CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2550.4	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,3TMS,isomer #10	C[Si](C)(C)NCCCCC(NC(=O)C1CC(O)CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2578.7	Standard non polar	33892256
Hydroxyprolyl-Lysine,3TMS,isomer #11	C[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2415.0	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,3TMS,isomer #11	C[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2534.5	Standard non polar	33892256
Hydroxyprolyl-Lysine,3TMS,isomer #12	C[Si](C)(C)N(C(=O)C1CC(O)CN1)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2690.8	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,3TMS,isomer #12	C[Si](C)(C)N(C(=O)C1CC(O)CN1)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2625.7	Standard non polar	33892256
Hydroxyprolyl-Lysine,3TMS,isomer #13	C[Si](C)(C)N1CC(O)CC1C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2749.3	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,3TMS,isomer #13	C[Si](C)(C)N1CC(O)CC1C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2705.8	Standard non polar	33892256
Hydroxyprolyl-Lysine,3TMS,isomer #14	C[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2534.0	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,3TMS,isomer #14	C[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2598.3	Standard non polar	33892256
Hydroxyprolyl-Lysine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2394.3	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2523.6	Standard non polar	33892256
Hydroxyprolyl-Lysine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCCN)NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C	2459.9	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCCN)NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C	2519.3	Standard non polar	33892256
Hydroxyprolyl-Lysine,3TMS,isomer #4	C[Si](C)(C)OC1CNC(C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1	2768.0	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,3TMS,isomer #4	C[Si](C)(C)OC1CNC(C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1	2648.3	Standard non polar	33892256
Hydroxyprolyl-Lysine,3TMS,isomer #5	C[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2524.5	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,3TMS,isomer #5	C[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2596.1	Standard non polar	33892256
Hydroxyprolyl-Lysine,3TMS,isomer #6	C[Si](C)(C)NCCCCC(NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)C(=O)O	2610.9	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,3TMS,isomer #6	C[Si](C)(C)NCCCCC(NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)C(=O)O	2620.3	Standard non polar	33892256
Hydroxyprolyl-Lysine,3TMS,isomer #7	C[Si](C)(C)OC1CC(C(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)C1	2455.8	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,3TMS,isomer #7	C[Si](C)(C)OC1CC(C(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)C1	2513.4	Standard non polar	33892256
Hydroxyprolyl-Lysine,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1CC(O)CN1	2733.8	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1CC(O)CN1	2560.3	Standard non polar	33892256
Hydroxyprolyl-Lysine,3TMS,isomer #9	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O)CN1)[Si](C)(C)C	2500.1	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,3TMS,isomer #9	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O)CN1)[Si](C)(C)C	2538.7	Standard non polar	33892256
Hydroxyprolyl-Lysine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1CC(O[Si](C)(C)C)CN1	2708.3	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1CC(O[Si](C)(C)C)CN1	2634.6	Standard non polar	33892256
Hydroxyprolyl-Lysine,4TMS,isomer #10	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2511.4	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,4TMS,isomer #10	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2629.2	Standard non polar	33892256
Hydroxyprolyl-Lysine,4TMS,isomer #11	C[Si](C)(C)N1CC(O)CC1C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2711.0	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,4TMS,isomer #11	C[Si](C)(C)N1CC(O)CC1C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2715.2	Standard non polar	33892256
Hydroxyprolyl-Lysine,4TMS,isomer #2	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2459.2	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,4TMS,isomer #2	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2619.0	Standard non polar	33892256
Hydroxyprolyl-Lysine,4TMS,isomer #3	C[Si](C)(C)NCCCCC(NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2531.5	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,4TMS,isomer #3	C[Si](C)(C)NCCCCC(NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2626.1	Standard non polar	33892256
Hydroxyprolyl-Lysine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2465.8	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2551.4	Standard non polar	33892256
Hydroxyprolyl-Lysine,4TMS,isomer #5	C[Si](C)(C)OC1CC(C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)C1	2749.3	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,4TMS,isomer #5	C[Si](C)(C)OC1CC(C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)C1	2728.3	Standard non polar	33892256
Hydroxyprolyl-Lysine,4TMS,isomer #6	C[Si](C)(C)OC1CNC(C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1	2677.1	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,4TMS,isomer #6	C[Si](C)(C)OC1CNC(C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1	2688.3	Standard non polar	33892256
Hydroxyprolyl-Lysine,4TMS,isomer #7	C[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2550.9	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,4TMS,isomer #7	C[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2640.7	Standard non polar	33892256
Hydroxyprolyl-Lysine,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CC(O)CN1)[Si](C)(C)C	2639.4	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CC(O)CN1)[Si](C)(C)C	2634.1	Standard non polar	33892256
Hydroxyprolyl-Lysine,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1CC(O)CN1[Si](C)(C)C	2711.2	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1CC(O)CN1[Si](C)(C)C	2700.0	Standard non polar	33892256
Hydroxyprolyl-Lysine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2639.1	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2700.4	Standard non polar	33892256
Hydroxyprolyl-Lysine,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C	2705.7	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C	2716.8	Standard non polar	33892256
Hydroxyprolyl-Lysine,5TMS,isomer #3	C[Si](C)(C)NCCCCC(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	2533.1	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,5TMS,isomer #3	C[Si](C)(C)NCCCCC(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	2651.5	Standard non polar	33892256
Hydroxyprolyl-Lysine,5TMS,isomer #4	C[Si](C)(C)OC1CC(C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)C1	2747.3	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,5TMS,isomer #4	C[Si](C)(C)OC1CC(C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)C1	2729.7	Standard non polar	33892256
Hydroxyprolyl-Lysine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2708.5	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2731.2	Standard non polar	33892256
Hydroxyprolyl-Lysine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2756.9	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2742.7	Standard non polar	33892256
Hydroxyprolyl-Lysine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CNC(C(=O)NC(CCCCN)C(=O)O)C1	2729.5	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)NC(=O)C1CC(O)CN1	2715.3	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)C1CC(O)CN1)C(=O)O	2860.2	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1CC(O)CN1)C(CCCCN)C(=O)O	2714.5	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1CC(O)CC1C(=O)NC(CCCCN)C(=O)O	2720.4	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1	2959.7	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)C(=O)O	3125.4	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N1CC(O)CC1C(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	2910.8	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)C(=O)O	3151.2	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1CC(C(=O)NC(CCCCN)C(=O)O)N([Si](C)(C)C(C)(C)C)C1	3016.2	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CNC(C(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C)C1	2929.8	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)C1CC(O)CN1)C(=O)O[Si](C)(C)C(C)(C)C	3114.8	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)C1CC(O)CN1)[Si](C)(C)C(C)(C)C	2904.8	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)NC(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C	2965.1	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CCCCC(NC(=O)C1CC(O)CN1)C(=O)O)[Si](C)(C)C(C)(C)C	3216.5	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)C1CC(O)CN1)[Si](C)(C)C(C)(C)C	3082.6	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)C(=O)O[Si](C)(C)C(C)(C)C	3284.9	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)C(=O)O[Si](C)(C)C(C)(C)C	3099.9	Standard non polar	33892256
Hydroxyprolyl-Lysine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3290.3	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3140.5	Standard non polar	33892256
Hydroxyprolyl-Lysine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3134.2	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3105.1	Standard non polar	33892256
Hydroxyprolyl-Lysine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)C1CC(O)CN1)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3369.8	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)C1CC(O)CN1)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3149.7	Standard non polar	33892256
Hydroxyprolyl-Lysine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N1CC(O)CC1C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3422.3	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N1CC(O)CC1C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3236.5	Standard non polar	33892256
Hydroxyprolyl-Lysine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3248.6	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3131.7	Standard non polar	33892256
Hydroxyprolyl-Lysine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)[Si](C)(C)C(C)(C)C	3121.9	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)[Si](C)(C)C(C)(C)C	3067.8	Standard non polar	33892256
Hydroxyprolyl-Lysine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C	3216.7	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C	3081.9	Standard non polar	33892256
Hydroxyprolyl-Lysine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CNC(C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C1	3454.0	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CNC(C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C1	3191.0	Standard non polar	33892256
Hydroxyprolyl-Lysine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)[Si](C)(C)C(C)(C)C	3254.4	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)[Si](C)(C)C(C)(C)C	3114.2	Standard non polar	33892256
Hydroxyprolyl-Lysine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C)C(=O)O	3366.3	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C)C(=O)O	3156.1	Standard non polar	33892256
Hydroxyprolyl-Lysine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1CC(C(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1	3181.2	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1CC(C(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1	3062.8	Standard non polar	33892256
Hydroxyprolyl-Lysine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1CC(O)CN1	3422.9	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1CC(O)CN1	3120.5	Standard non polar	33892256
Hydroxyprolyl-Lysine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(O)CN1)[Si](C)(C)C(C)(C)C	3223.3	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(O)CN1)[Si](C)(C)C(C)(C)C	3083.5	Standard non polar	33892256
Hydroxyprolyl-Lysine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1	3615.5	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1	3339.2	Standard non polar	33892256
Hydroxyprolyl-Lysine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCCC(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	3424.3	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCCC(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	3335.4	Standard non polar	33892256
Hydroxyprolyl-Lysine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N1CC(O)CC1C(=O)N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3570.2	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N1CC(O)CC1C(=O)N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3396.5	Standard non polar	33892256
Hydroxyprolyl-Lysine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCC(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	3388.2	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCC(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	3292.9	Standard non polar	33892256
Hydroxyprolyl-Lysine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCC(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	3507.4	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCC(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	3313.1	Standard non polar	33892256
Hydroxyprolyl-Lysine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)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	3389.8	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)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	3262.9	Standard non polar	33892256
Hydroxyprolyl-Lysine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1CC(C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)C1	3658.3	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1CC(C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)C1	3404.6	Standard non polar	33892256
Hydroxyprolyl-Lysine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1CNC(C(=O)N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C1	3574.5	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1CNC(C(=O)N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C1	3348.5	Standard non polar	33892256
Hydroxyprolyl-Lysine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCCC(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	3485.5	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCCC(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	3305.8	Standard non polar	33892256
Hydroxyprolyl-Lysine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(O)CN1)[Si](C)(C)C(C)(C)C	3554.0	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(O)CN1)[Si](C)(C)C(C)(C)C	3336.9	Standard non polar	33892256
Hydroxyprolyl-Lysine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C	3607.8	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C	3403.9	Standard non polar	33892256
Hydroxyprolyl-Lysine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[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	3744.7	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[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	3509.6	Standard non polar	33892256
Hydroxyprolyl-Lysine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C	3837.3	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C	3542.9	Standard non polar	33892256
Hydroxyprolyl-Lysine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCC(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	3656.7	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCC(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	3476.8	Standard non polar	33892256
Hydroxyprolyl-Lysine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CC(C(=O)N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1	3821.3	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CC(C(=O)N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1	3533.4	Standard non polar	33892256
Hydroxyprolyl-Lysine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[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	3771.5	Semi standard non polar	33892256
Hydroxyprolyl-Lysine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[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	3577.9	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-Lysine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01q3-9330000000-49b04713273ec45f1295	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyprolyl-Lysine GC-MS (2 TMS) - 70eV, Positive	splash10-05au-9303000000-428328e8903ace9d4a9c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyprolyl-Lysine 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-Lysine 10V, Positive-QTOF	splash10-0006-1190000000-437be9c2e6446829f14c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Lysine 20V, Positive-QTOF	splash10-0171-9550000000-bcda052ba4613727e24e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Lysine 40V, Positive-QTOF	splash10-014i-9100000000-11f526971e93c978595b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Lysine 10V, Negative-QTOF	splash10-0a4i-0190000000-dbc3db8576dce6b62934	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Lysine 20V, Negative-QTOF	splash10-01ow-0960000000-9b8aaf51c6a441757c2a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Lysine 40V, Negative-QTOF	splash10-004m-9600000000-2b4a09e365d2a8096a0c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Lysine 10V, Positive-QTOF	splash10-03dl-2190000000-d385859ade203fce59c6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Lysine 20V, Positive-QTOF	splash10-01qi-7940000000-bd586e2036806e24448d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Lysine 40V, Positive-QTOF	splash10-03di-9500000000-15ec4a656f7cb30be86b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Lysine 10V, Negative-QTOF	splash10-0a4i-0090000000-9b2f09434927f9518877	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Lysine 20V, Negative-QTOF	splash10-0a6s-3970000000-886bdccac981fe6361a6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Lysine 40V, Negative-QTOF	splash10-00kf-9300000000-f61d46b4247e5e53b14e	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB111898

KNApSAcK ID

Not Available

Chemspider ID

35032805

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750767

PDB ID

Not Available

ChEBI ID

173197

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 Hydroxyprolyl-Lysine (HMDB0028868)

MOL for HMDB0028868 (Hydroxyprolyl-Lysine)

3D MOL for HMDB0028868 (Hydroxyprolyl-Lysine)

3D SDF for HMDB0028868 (Hydroxyprolyl-Lysine)

3D-SDF for HMDB0028868 (Hydroxyprolyl-Lysine)

PDB for HMDB0028868 (Hydroxyprolyl-Lysine)

3D PDB for HMDB0028868 (Hydroxyprolyl-Lysine)

SMILES for HMDB0028868 (Hydroxyprolyl-Lysine)

INCHI for HMDB0028868 (Hydroxyprolyl-Lysine)

Structure for HMDB0028868 (Hydroxyprolyl-Lysine)

3D Structure for HMDB0028868 (Hydroxyprolyl-Lysine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra