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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:06 UTC

Update Date

2021-09-14 15:47:06 UTC

HMDB ID

HMDB0028952

Secondary Accession Numbers

HMDB28952

Metabolite Identification

Common Name

Lysylhydroxyproline

Description

Lysylhydroxyproline, also known as K-HP dipeptide or lys-hpro, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Lysylhydroxyproline has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make lysylhydroxyproline a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Lysylhydroxyproline.

Structure

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

HMDB0028952
     RDKit          3D
Lysylhydroxyproline
 39 39  0  0  0  0  0  0  0  0999 V2000
    5.8636   -0.9966    0.1331 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7607   -0.6309   -0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4319   -0.7591    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471   -0.3763   -0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548   -0.4271   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069    0.4460    0.7685 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4622   -0.0176    1.8570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080    0.1874    1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9757   -0.5983    2.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9118    0.7492    0.4700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646    1.6649   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676    1.0537   -1.5098 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2565    1.8126   -2.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755    1.0913   -0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2969    0.5071    0.7557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6461   -0.9154    0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751   -1.7939    0.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9264   -1.3242    1.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917   -1.5746    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2761   -0.1392    0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7747   -1.3304   -1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620    0.3859   -1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3505   -1.7996    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733   -0.1060    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596    0.6322   -1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134   -1.0779   -1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861   -0.2173   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381   -1.5142   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819    1.5037    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -1.0521    1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    0.3795    2.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9264    1.7823   -1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157    2.6500   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6956    0.0152   -1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334    1.4493   -3.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2935    2.1495   -0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9333    0.4790   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6120    1.0207    1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1936   -1.5433    2.1816 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
  6  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 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  6
  7 30  1  0
  7 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  6
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  1
 18 39  1  0
M  END


  Mrv1652304062013582D          

 18 18  0  0  0  0            999 V2000
10002.1009 9999.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8128 9999.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.100910000.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8095 9997.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7175 9999.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.0502 9999.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3051 9998.4306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.1301 9998.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.3850 9999.2152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.717510000.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.432010000.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.574110000.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.288610000.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.003110001.7627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.003110000.9377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.859710000.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.145210000.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.430710000.5252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  4  1  1  0  0  0
  9  1  1  6  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  6  0  0  0
 10 15  1  0  0  0  0
 13 12  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028952

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H21N3O4/c12-4-2-1-3-8(13)10(16)14-6-7(15)5-9(14)11(17)18/h7-9,15H,1-6,12-13H2,(H,17,18)/t7-,8+,9+/m1/s1

> <INCHI_KEY>
BFDLYDRHDPSQHM-VGMNWLOBSA-N

> <FORMULA>
C11H21N3O4

> <MOLECULAR_WEIGHT>
259.306

> <EXACT_MASS>
259.153206168

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.16271337306404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-1-[(2S)-2,6-diaminohexanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-3.35

> <JCHEM_LOGP>
-4.506278860155506

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.826426246666038

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5349694802274185

> <JCHEM_PKA_STRONGEST_BASIC>
10.212722901928197

> <JCHEM_POLAR_SURFACE_AREA>
129.88

> <JCHEM_REFRACTIVITY>
64.11390000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R)-1-[(2S)-2,6-diaminohexanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028952
     RDKit          3D
Lysylhydroxyproline
 39 39  0  0  0  0  0  0  0  0999 V2000
    5.8636   -0.9966    0.1331 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7607   -0.6309   -0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4319   -0.7591    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471   -0.3763   -0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548   -0.4271   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069    0.4460    0.7685 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4622   -0.0176    1.8570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080    0.1874    1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9757   -0.5983    2.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9118    0.7492    0.4700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646    1.6649   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676    1.0537   -1.5098 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2565    1.8126   -2.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755    1.0913   -0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2969    0.5071    0.7557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6461   -0.9154    0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751   -1.7939    0.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9264   -1.3242    1.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917   -1.5746    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2761   -0.1392    0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7747   -1.3304   -1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620    0.3859   -1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3505   -1.7996    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733   -0.1060    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596    0.6322   -1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134   -1.0779   -1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861   -0.2173   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381   -1.5142   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819    1.5037    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -1.0521    1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    0.3795    2.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9264    1.7823   -1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157    2.6500   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6956    0.0152   -1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334    1.4493   -3.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2935    2.1495   -0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9333    0.4790   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6120    1.0207    1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1936   -1.5433    2.1816 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
  6  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 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  6
  7 30  1  0
  7 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  6
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  1
 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  C   UNK     0    8670.5888665.953   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8671.9178665.183   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0    8670.5888667.490   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8666.3118662.504   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0    8668.0068666.107   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0    8666.7608665.202   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8667.2368663.737   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8668.7768663.737   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8669.2528665.202   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8668.0068667.647   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    8669.3408668.417   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8664.0058668.417   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8665.3398667.647   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0    8666.6728669.957   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0    8666.6728668.417   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8662.6718667.647   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8661.3388668.417   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0    8660.0048667.647   0.000  0.00  0.00           N+0
CONECT    1    2    3    9                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    7                                                            
CONECT    5    6    9   10                                                  
CONECT    6    7    5                                                       
CONECT    7    6    8    4                                                  
CONECT    8    7    9                                                       
CONECT    9    8    5    1                                                  
CONECT   10    5   11   15                                                  
CONECT   11   10                                                            
CONECT   12   13   16                                                       
CONECT   13   15   12                                                       
CONECT   14   15                                                            
CONECT   15   13   14   10                                                  
CONECT   16   12   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0028952
HETATM    1  N1  UNL     1       5.864  -0.997   0.133  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.761  -0.631  -0.736  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.432  -0.759   0.040  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.347  -0.376  -0.889  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.955  -0.427  -0.411  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.607   0.446   0.769  1.00  0.00           C  
HETATM    7  N2  UNL     1       1.462  -0.018   1.857  1.00  0.00           N  
HETATM    8  C6  UNL     1      -0.808   0.187   1.144  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.976  -0.598   2.147  1.00  0.00           O  
HETATM   10  N3  UNL     1      -1.912   0.749   0.470  1.00  0.00           N  
HETATM   11  C7  UNL     1      -1.865   1.665  -0.628  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.968   1.054  -1.510  1.00  0.00           C  
HETATM   13  O2  UNL     1      -3.257   1.813  -2.599  1.00  0.00           O  
HETATM   14  C9  UNL     1      -4.075   1.091  -0.442  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.297   0.507   0.756  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.646  -0.915   0.885  1.00  0.00           C  
HETATM   17  O3  UNL     1      -2.775  -1.794   0.697  1.00  0.00           O  
HETATM   18  O4  UNL     1      -4.926  -1.324   1.213  1.00  0.00           O  
HETATM   19  H1  UNL     1       5.492  -1.575   0.928  1.00  0.00           H  
HETATM   20  H2  UNL     1       6.276  -0.139   0.569  1.00  0.00           H  
HETATM   21  H3  UNL     1       4.775  -1.330  -1.599  1.00  0.00           H  
HETATM   22  H4  UNL     1       4.862   0.386  -1.154  1.00  0.00           H  
HETATM   23  H5  UNL     1       3.351  -1.800   0.354  1.00  0.00           H  
HETATM   24  H6  UNL     1       3.573  -0.106   0.925  1.00  0.00           H  
HETATM   25  H7  UNL     1       2.560   0.632  -1.363  1.00  0.00           H  
HETATM   26  H8  UNL     1       2.413  -1.078  -1.773  1.00  0.00           H  
HETATM   27  H9  UNL     1       0.286  -0.217  -1.267  1.00  0.00           H  
HETATM   28  H10 UNL     1       0.738  -1.514  -0.161  1.00  0.00           H  
HETATM   29  H11 UNL     1       0.782   1.504   0.598  1.00  0.00           H  
HETATM   30  H12 UNL     1       1.566  -1.052   1.853  1.00  0.00           H  
HETATM   31  H13 UNL     1       1.207   0.379   2.766  1.00  0.00           H  
HETATM   32  H14 UNL     1      -0.926   1.782  -1.146  1.00  0.00           H  
HETATM   33  H15 UNL     1      -2.216   2.650  -0.227  1.00  0.00           H  
HETATM   34  H16 UNL     1      -2.696   0.015  -1.684  1.00  0.00           H  
HETATM   35  H17 UNL     1      -2.933   1.449  -3.461  1.00  0.00           H  
HETATM   36  H18 UNL     1      -4.293   2.150  -0.217  1.00  0.00           H  
HETATM   37  H19 UNL     1      -4.933   0.479  -0.712  1.00  0.00           H  
HETATM   38  H20 UNL     1      -3.612   1.021   1.693  1.00  0.00           H  
HETATM   39  H21 UNL     1      -5.194  -1.543   2.182  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    8   29
CONECT    7   30   31
CONECT    8    9    9   10
CONECT   10   11   15
CONECT   11   12   32   33
CONECT   12   13   14   34
CONECT   13   35
CONECT   14   15   36   37
CONECT   15   16   38
CONECT   16   17   17   18
CONECT   18   39
END

HMDB0028952
     RDKit          3D
Lysylhydroxyproline
 39 39  0  0  0  0  0  0  0  0999 V2000
    5.8636   -0.9966    0.1331 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7607   -0.6309   -0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4319   -0.7591    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471   -0.3763   -0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548   -0.4271   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069    0.4460    0.7685 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4622   -0.0176    1.8570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080    0.1874    1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9757   -0.5983    2.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9118    0.7492    0.4700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646    1.6649   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676    1.0537   -1.5098 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2565    1.8126   -2.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755    1.0913   -0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2969    0.5071    0.7557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6461   -0.9154    0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751   -1.7939    0.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9264   -1.3242    1.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917   -1.5746    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2761   -0.1392    0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7747   -1.3304   -1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620    0.3859   -1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3505   -1.7996    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733   -0.1060    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596    0.6322   -1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134   -1.0779   -1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861   -0.2173   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381   -1.5142   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819    1.5037    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -1.0521    1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    0.3795    2.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9264    1.7823   -1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157    2.6500   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6956    0.0152   -1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334    1.4493   -3.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2935    2.1495   -0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9333    0.4790   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6120    1.0207    1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1936   -1.5433    2.1816 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
  6  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 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  6
  7 30  1  0
  7 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  6
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  1
 18 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Lysine hydroxyproline dipeptide	HMDB
K-HP Dipeptide	HMDB
KHP Dipeptide	HMDB
L-Lysyl-L-hydroxyproline	HMDB
Lys-hpro	HMDB
Lysine-hydroxyproline dipeptide	HMDB
L-Lys-L-hyp	HMDB
Lys-hyp	HMDB
Lysyl-hydroxyproline	HMDB
Lysylhydroxyproline	HMDB

Chemical Formula

C₁₁H₂₁N₃O₄

Average Molecular Weight

259.306

Monoisotopic Molecular Weight

259.153206168

IUPAC Name

(2S,4R)-1-[(2S)-2,6-diaminohexanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

Traditional Name

(2S,4R)-1-[(2S)-2,6-diaminohexanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

CAS Registry Number

870233-57-1

SMILES

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

InChI Identifier

InChI=1S/C11H21N3O4/c12-4-2-1-3-8(13)10(16)14-6-7(15)5-9(14)11(17)18/h7-9,15H,1-6,12-13H2,(H,17,18)/t7-,8+,9+/m1/s1

InChI Key

BFDLYDRHDPSQHM-VGMNWLOBSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
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)

Equine

Horse (FooDB: FOOD00378)

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)

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	-4.4	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	29.8 g/L	ALOGPS
logP	-3.4	ALOGPS
logP	-4.5	ChemAxon
logS	-0.94	ALOGPS
pKa (Strongest Acidic)	3.53	ChemAxon
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	129.88 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	64.11 m³·mol⁻¹	ChemAxon
Polarizability	27.16 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	169.9	30932474
DeepCCS	[M-H]-	167.542	30932474
DeepCCS	[M-2H]-	200.429	30932474
DeepCCS	[M+Na]+	175.993	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lysylhydroxyproline	NCCCC[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(O)=O	3289.7	Standard polar	33892256
Lysylhydroxyproline	NCCCC[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(O)=O	2609.5	Standard non polar	33892256
Lysylhydroxyproline	NCCCC[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(O)=O	2468.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lysylhydroxyproline,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN)C1	2391.5	Semi standard non polar	33892256
Lysylhydroxyproline,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)CCCCN	2317.4	Semi standard non polar	33892256
Lysylhydroxyproline,1TMS,isomer #3	C[Si](C)(C)NCCCC[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	2481.4	Semi standard non polar	33892256
Lysylhydroxyproline,1TMS,isomer #4	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	2418.2	Semi standard non polar	33892256
Lysylhydroxyproline,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C)CN1C(=O)[C@@H](N)CCCCN	2361.3	Semi standard non polar	33892256
Lysylhydroxyproline,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O	2416.1	Semi standard non polar	33892256
Lysylhydroxyproline,2TMS,isomer #3	C[Si](C)(C)NCCCC[C@H](N)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O	2502.4	Semi standard non polar	33892256
Lysylhydroxyproline,2TMS,isomer #4	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C	2385.4	Semi standard non polar	33892256
Lysylhydroxyproline,2TMS,isomer #5	C[Si](C)(C)NCCCC[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C	2450.5	Semi standard non polar	33892256
Lysylhydroxyproline,2TMS,isomer #6	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	2530.3	Semi standard non polar	33892256
Lysylhydroxyproline,2TMS,isomer #7	C[Si](C)(C)N(CCCC[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)O)[Si](C)(C)C	2594.2	Semi standard non polar	33892256
Lysylhydroxyproline,2TMS,isomer #8	C[Si](C)(C)N([C@@H](CCCCN)C(=O)N1C[C@H](O)C[C@H]1C(=O)O)[Si](C)(C)C	2510.2	Semi standard non polar	33892256
Lysylhydroxyproline,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C	2396.9	Semi standard non polar	33892256
Lysylhydroxyproline,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C	2517.0	Standard non polar	33892256
Lysylhydroxyproline,3TMS,isomer #10	C[Si](C)(C)NCCCC[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2626.6	Semi standard non polar	33892256
Lysylhydroxyproline,3TMS,isomer #10	C[Si](C)(C)NCCCC[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2658.8	Standard non polar	33892256
Lysylhydroxyproline,3TMS,isomer #2	C[Si](C)(C)NCCCC[C@H](N)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C	2471.0	Semi standard non polar	33892256
Lysylhydroxyproline,3TMS,isomer #2	C[Si](C)(C)NCCCC[C@H](N)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C	2538.0	Standard non polar	33892256
Lysylhydroxyproline,3TMS,isomer #3	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O	2519.2	Semi standard non polar	33892256
Lysylhydroxyproline,3TMS,isomer #3	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O	2642.0	Standard non polar	33892256
Lysylhydroxyproline,3TMS,isomer #4	C[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C1	2540.3	Semi standard non polar	33892256
Lysylhydroxyproline,3TMS,isomer #4	C[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C1	2598.2	Standard non polar	33892256
Lysylhydroxyproline,3TMS,isomer #5	C[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C1	2618.6	Semi standard non polar	33892256
Lysylhydroxyproline,3TMS,isomer #5	C[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C1	2667.2	Standard non polar	33892256
Lysylhydroxyproline,3TMS,isomer #6	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C	2483.6	Semi standard non polar	33892256
Lysylhydroxyproline,3TMS,isomer #6	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C	2568.3	Standard non polar	33892256
Lysylhydroxyproline,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C	2516.6	Semi standard non polar	33892256
Lysylhydroxyproline,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C	2550.5	Standard non polar	33892256
Lysylhydroxyproline,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C	2590.7	Semi standard non polar	33892256
Lysylhydroxyproline,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C	2608.6	Standard non polar	33892256
Lysylhydroxyproline,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	2648.9	Semi standard non polar	33892256
Lysylhydroxyproline,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	2664.7	Standard non polar	33892256
Lysylhydroxyproline,4TMS,isomer #1	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C	2471.9	Semi standard non polar	33892256
Lysylhydroxyproline,4TMS,isomer #1	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C	2649.7	Standard non polar	33892256
Lysylhydroxyproline,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C)CN1C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C	2568.4	Semi standard non polar	33892256
Lysylhydroxyproline,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C)CN1C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C	2595.1	Standard non polar	33892256
Lysylhydroxyproline,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C)CN1C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C	2628.6	Semi standard non polar	33892256
Lysylhydroxyproline,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C)CN1C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C	2636.0	Standard non polar	33892256
Lysylhydroxyproline,4TMS,isomer #4	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O	2669.7	Semi standard non polar	33892256
Lysylhydroxyproline,4TMS,isomer #4	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O	2721.1	Standard non polar	33892256
Lysylhydroxyproline,4TMS,isomer #5	C[Si](C)(C)NCCCC[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2659.5	Semi standard non polar	33892256
Lysylhydroxyproline,4TMS,isomer #5	C[Si](C)(C)NCCCC[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2723.1	Standard non polar	33892256
Lysylhydroxyproline,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C	2647.8	Semi standard non polar	33892256
Lysylhydroxyproline,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C	2654.9	Standard non polar	33892256
Lysylhydroxyproline,4TMS,isomer #7	C[Si](C)(C)NCCCC[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2641.5	Semi standard non polar	33892256
Lysylhydroxyproline,4TMS,isomer #7	C[Si](C)(C)NCCCC[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2664.9	Standard non polar	33892256
Lysylhydroxyproline,4TMS,isomer #8	C[Si](C)(C)N(CCCC[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2806.2	Semi standard non polar	33892256
Lysylhydroxyproline,4TMS,isomer #8	C[Si](C)(C)N(CCCC[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2769.2	Standard non polar	33892256
Lysylhydroxyproline,5TMS,isomer #1	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C	2666.5	Semi standard non polar	33892256
Lysylhydroxyproline,5TMS,isomer #1	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C	2704.4	Standard non polar	33892256
Lysylhydroxyproline,5TMS,isomer #2	C[Si](C)(C)NCCCC[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2655.3	Semi standard non polar	33892256
Lysylhydroxyproline,5TMS,isomer #2	C[Si](C)(C)NCCCC[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2703.5	Standard non polar	33892256
Lysylhydroxyproline,5TMS,isomer #3	C[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1	2839.8	Semi standard non polar	33892256
Lysylhydroxyproline,5TMS,isomer #3	C[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1	2803.4	Standard non polar	33892256
Lysylhydroxyproline,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2844.0	Semi standard non polar	33892256
Lysylhydroxyproline,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2754.3	Standard non polar	33892256
Lysylhydroxyproline,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C)CN1C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2899.2	Semi standard non polar	33892256
Lysylhydroxyproline,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C)CN1C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2765.5	Standard non polar	33892256
Lysylhydroxyproline,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN)C1	2640.8	Semi standard non polar	33892256
Lysylhydroxyproline,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)CCCCN	2604.2	Semi standard non polar	33892256
Lysylhydroxyproline,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	2723.0	Semi standard non polar	33892256
Lysylhydroxyproline,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	2667.7	Semi standard non polar	33892256
Lysylhydroxyproline,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)[C@@H](N)CCCCN	2887.2	Semi standard non polar	33892256
Lysylhydroxyproline,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O	2924.5	Semi standard non polar	33892256
Lysylhydroxyproline,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O	3017.0	Semi standard non polar	33892256
Lysylhydroxyproline,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	2892.2	Semi standard non polar	33892256
Lysylhydroxyproline,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	2943.4	Semi standard non polar	33892256
Lysylhydroxyproline,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	3018.0	Semi standard non polar	33892256
Lysylhydroxyproline,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CCCC[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)O)[Si](C)(C)C(C)(C)C	3055.0	Semi standard non polar	33892256
Lysylhydroxyproline,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N([C@@H](CCCCN)C(=O)N1C[C@H](O)C[C@H]1C(=O)O)[Si](C)(C)C(C)(C)C	2973.6	Semi standard non polar	33892256
Lysylhydroxyproline,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3140.9	Semi standard non polar	33892256
Lysylhydroxyproline,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3038.1	Standard non polar	33892256
Lysylhydroxyproline,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3329.6	Semi standard non polar	33892256
Lysylhydroxyproline,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3223.2	Standard non polar	33892256
Lysylhydroxyproline,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3185.7	Semi standard non polar	33892256
Lysylhydroxyproline,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3096.8	Standard non polar	33892256
Lysylhydroxyproline,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O	3258.1	Semi standard non polar	33892256
Lysylhydroxyproline,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O	3165.6	Standard non polar	33892256
Lysylhydroxyproline,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1	3250.7	Semi standard non polar	33892256
Lysylhydroxyproline,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1	3134.2	Standard non polar	33892256
Lysylhydroxyproline,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1	3312.0	Semi standard non polar	33892256
Lysylhydroxyproline,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1	3211.4	Standard non polar	33892256
Lysylhydroxyproline,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3200.9	Semi standard non polar	33892256
Lysylhydroxyproline,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3111.5	Standard non polar	33892256
Lysylhydroxyproline,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3199.4	Semi standard non polar	33892256
Lysylhydroxyproline,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3103.1	Standard non polar	33892256
Lysylhydroxyproline,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3263.1	Semi standard non polar	33892256
Lysylhydroxyproline,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3176.1	Standard non polar	33892256
Lysylhydroxyproline,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	3326.4	Semi standard non polar	33892256
Lysylhydroxyproline,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	3241.2	Standard non polar	33892256
Lysylhydroxyproline,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3427.5	Semi standard non polar	33892256
Lysylhydroxyproline,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3281.8	Standard non polar	33892256
Lysylhydroxyproline,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3469.5	Semi standard non polar	33892256
Lysylhydroxyproline,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3251.8	Standard non polar	33892256
Lysylhydroxyproline,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3517.7	Semi standard non polar	33892256
Lysylhydroxyproline,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3317.6	Standard non polar	33892256
Lysylhydroxyproline,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O	3578.4	Semi standard non polar	33892256
Lysylhydroxyproline,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O	3398.5	Standard non polar	33892256
Lysylhydroxyproline,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3586.0	Semi standard non polar	33892256
Lysylhydroxyproline,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3386.3	Standard non polar	33892256
Lysylhydroxyproline,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3539.0	Semi standard non polar	33892256
Lysylhydroxyproline,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3361.0	Standard non polar	33892256
Lysylhydroxyproline,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3538.4	Semi standard non polar	33892256
Lysylhydroxyproline,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3347.0	Standard non polar	33892256
Lysylhydroxyproline,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CCCC[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3659.2	Semi standard non polar	33892256
Lysylhydroxyproline,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CCCC[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3482.0	Standard non polar	33892256
Lysylhydroxyproline,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3797.9	Semi standard non polar	33892256
Lysylhydroxyproline,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3480.0	Standard non polar	33892256
Lysylhydroxyproline,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3785.3	Semi standard non polar	33892256
Lysylhydroxyproline,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3470.3	Standard non polar	33892256
Lysylhydroxyproline,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1	3910.8	Semi standard non polar	33892256
Lysylhydroxyproline,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1	3592.4	Standard non polar	33892256
Lysylhydroxyproline,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3868.5	Semi standard non polar	33892256
Lysylhydroxyproline,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3568.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lysylhydroxyproline 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 - Lysylhydroxyproline 10V, Positive-QTOF	splash10-03di-0190000000-7cec9fbac6b7e2009fcf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylhydroxyproline 20V, Positive-QTOF	splash10-01po-6690000000-56f5a207d78ed41b38c4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylhydroxyproline 40V, Positive-QTOF	splash10-0bti-9400000000-f847365e12138d8b26b2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylhydroxyproline 10V, Negative-QTOF	splash10-0a4i-0390000000-25d5b20a79170f8b6ce0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylhydroxyproline 20V, Negative-QTOF	splash10-03di-1910000000-1ee3d5b62900ca5dd025	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylhydroxyproline 40V, Negative-QTOF	splash10-0006-9300000000-33a64571370160fb557f	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

FDB111975

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

68578696

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Lysylhydroxyproline (HMDB0028952)

MOL for HMDB0028952 (Lysylhydroxyproline)

3D MOL for HMDB0028952 (Lysylhydroxyproline)

3D SDF for HMDB0028952 (Lysylhydroxyproline)

3D-SDF for HMDB0028952 (Lysylhydroxyproline)

PDB for HMDB0028952 (Lysylhydroxyproline)

3D PDB for HMDB0028952 (Lysylhydroxyproline)

SMILES for HMDB0028952 (Lysylhydroxyproline)

INCHI for HMDB0028952 (Lysylhydroxyproline)

Structure for HMDB0028952 (Lysylhydroxyproline)

3D Structure for HMDB0028952 (Lysylhydroxyproline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra