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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-10-29 14:42:24 UTC

Update Date

2021-09-14 14:57:58 UTC

HMDB ID

HMDB0011150

Secondary Accession Numbers

HMDB11150

Metabolite Identification

Common Name

Deoxyhypusine

Description

Deoxyhypusine is an amino acid derivative of the unusual amino acid known as hypusine. It is a substrate of deoxyhypusine synthase which catalyzes the cleavage of the polyamine spermidine and transfer of its 4-aminobutyl moiety to the ε-amino group of one specific lysine residue of the eIF-5A precursor to form deoxyhypusine and 1,3-diaminopropane. By the addition of a hydroxyl group to the deoxyhypusine residue, deoxyhypusine hydroxylase mediates the formation of hypusine (Wikipedia).

Structure

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

HMDB0011150
     RDKit          3D
Deoxyhypusine
 38 37  0  0  0  0  0  0  0  0999 V2000
    6.0479    0.6796    1.1014 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704    0.1967    0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2510    0.4782   -0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238   -0.0426   -0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    0.6609    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    0.2112   -0.0647 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2824   -1.1084    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806   -1.7966    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907   -1.2921    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389   -0.0072   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407    0.3643    0.3889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1344   -0.6037    0.0428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4439    1.6942   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6655    2.6593   -0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5908    1.8510   -0.9372 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3932    1.2286    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937    1.2364    1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0176    0.6720    1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519   -0.8992    1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    0.0735   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2133    1.5914   -0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    0.1488   -1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037   -1.1339   -0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325    1.7688    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975    0.4321    1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243    0.9283    0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335   -1.7450   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359   -1.2176    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869   -2.0837   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150   -2.8671    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2662   -1.2034    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -2.0879    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7525   -0.0811   -1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1210    0.8425    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921    0.4744    1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1327   -1.3706    0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0206   -0.8675   -0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4100    2.2154   -0.4338 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  1
 12 36  1  0
 12 37  1  0
 15 38  1  0
M  END


  Mrv1652304092021222D          

 15 14  0  0  0  0            999 V2000
 9996.4806 9997.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1951 9998.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7657 9998.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9088 9997.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0491 9997.7078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.6241 9998.1198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3345 9998.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0491 9996.8826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3396 9997.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6199 9997.7078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3345 9998.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.0529 9998.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7684 9997.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4838 9998.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1972 9997.7078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  6  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011150

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCCNCCCC[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H23N3O2/c11-6-2-4-8-13-7-3-1-5-9(12)10(14)15/h9,13H,1-8,11-12H2,(H,14,15)/t9-/m0/s1

> <INCHI_KEY>
PGPFBXMCOQNMJO-VIFPVBQESA-N

> <FORMULA>
C10H23N3O2

> <MOLECULAR_WEIGHT>
217.3085

> <EXACT_MASS>
217.179026995

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
25.46381843200775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-6-[(4-aminobutyl)amino]hexanoic acid

> <ALOGPS_LOGP>
-2.12

> <JCHEM_LOGP>
-3.2581203150750113

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6015113645043266

> <JCHEM_PKA_STRONGEST_BASIC>
10.876747894484607

> <JCHEM_POLAR_SURFACE_AREA>
101.36999999999999

> <JCHEM_REFRACTIVITY>
60.0439

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deoxyhypusine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011150
     RDKit          3D
Deoxyhypusine
 38 37  0  0  0  0  0  0  0  0999 V2000
    6.0479    0.6796    1.1014 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704    0.1967    0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2510    0.4782   -0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238   -0.0426   -0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    0.6609    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    0.2112   -0.0647 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2824   -1.1084    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806   -1.7966    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907   -1.2921    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389   -0.0072   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407    0.3643    0.3889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1344   -0.6037    0.0428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4439    1.6942   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6655    2.6593   -0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5908    1.8510   -0.9372 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3932    1.2286    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937    1.2364    1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0176    0.6720    1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519   -0.8992    1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    0.0735   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2133    1.5914   -0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    0.1488   -1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037   -1.1339   -0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325    1.7688    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975    0.4321    1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243    0.9283    0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335   -1.7450   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359   -1.2176    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869   -2.0837   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150   -2.8671    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2662   -1.2034    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -2.0879    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7525   -0.0811   -1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1210    0.8425    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921    0.4744    1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1327   -1.3706    0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0206   -0.8675   -0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4100    2.2154   -0.4338 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  1
 12 36  1  0
 12 37  1  0
 15 38  1  0
M  END

HEADER    PROTEIN                                 09-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-APR-20         0                                  
HETATM    1  C   UNK     0    8660.0978662.388   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8661.4318663.157   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8658.7638663.157   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8662.7638662.388   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8657.4258662.388   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0    8664.0988663.157   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0    8656.0918663.157   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0    8657.4258660.848   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0    8665.4348662.388   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8654.7578662.388   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8656.0918664.696   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8666.7658663.157   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8668.1018662.388   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8669.4368663.157   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0    8670.7688662.388   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7    8                                                  
CONECT    6    4    9                                                       
CONECT    7    5   10   11                                                  
CONECT    8    5                                                            
CONECT    9    6   12                                                       
CONECT   10    7                                                            
CONECT   11    7                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0011150
HETATM    1  N1  UNL     1       6.048   0.680   1.101  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.670   0.197   0.875  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.251   0.478  -0.535  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.824  -0.043  -0.758  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.903   0.661   0.173  1.00  0.00           C  
HETATM    6  N2  UNL     1       0.512   0.211  -0.065  1.00  0.00           N  
HETATM    7  C5  UNL     1       0.282  -1.108   0.367  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.981  -1.797   0.039  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.291  -1.292   0.452  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.739  -0.007  -0.110  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.141   0.364   0.389  1.00  0.00           C  
HETATM   12  N3  UNL     1      -5.134  -0.604   0.043  1.00  0.00           N  
HETATM   13  C10 UNL     1      -4.444   1.694  -0.192  1.00  0.00           C  
HETATM   14  O1  UNL     1      -3.666   2.659  -0.004  1.00  0.00           O  
HETATM   15  O2  UNL     1      -5.591   1.851  -0.937  1.00  0.00           O  
HETATM   16  H1  UNL     1       6.393   1.229   0.286  1.00  0.00           H  
HETATM   17  H2  UNL     1       6.094   1.236   1.985  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.018   0.672   1.634  1.00  0.00           H  
HETATM   19  H4  UNL     1       4.652  -0.899   1.018  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.936   0.074  -1.285  1.00  0.00           H  
HETATM   21  H6  UNL     1       4.213   1.591  -0.703  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.586   0.149  -1.828  1.00  0.00           H  
HETATM   23  H8  UNL     1       2.804  -1.134  -0.577  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.932   1.769   0.071  1.00  0.00           H  
HETATM   25  H10 UNL     1       2.097   0.432   1.245  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.024   0.928   0.526  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.133  -1.745  -0.036  1.00  0.00           H  
HETATM   28  H13 UNL     1       0.436  -1.218   1.488  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.987  -2.084  -1.087  1.00  0.00           H  
HETATM   30  H15 UNL     1      -0.915  -2.867   0.477  1.00  0.00           H  
HETATM   31  H16 UNL     1      -2.266  -1.203   1.590  1.00  0.00           H  
HETATM   32  H17 UNL     1      -3.079  -2.088   0.285  1.00  0.00           H  
HETATM   33  H18 UNL     1      -2.753  -0.081  -1.225  1.00  0.00           H  
HETATM   34  H19 UNL     1      -2.121   0.843   0.153  1.00  0.00           H  
HETATM   35  H20 UNL     1      -4.092   0.474   1.492  1.00  0.00           H  
HETATM   36  H21 UNL     1      -5.133  -1.371   0.721  1.00  0.00           H  
HETATM   37  H22 UNL     1      -5.021  -0.867  -0.952  1.00  0.00           H  
HETATM   38  H23 UNL     1      -6.410   2.215  -0.434  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   26
CONECT    7    8   27   28
CONECT    8    9   29   30
CONECT    9   10   31   32
CONECT   10   11   33   34
CONECT   11   12   13   35
CONECT   12   36   37
CONECT   13   14   14   15
CONECT   15   38
END

HMDB0011150
     RDKit          3D
Deoxyhypusine
 38 37  0  0  0  0  0  0  0  0999 V2000
    6.0479    0.6796    1.1014 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704    0.1967    0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2510    0.4782   -0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238   -0.0426   -0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    0.6609    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    0.2112   -0.0647 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2824   -1.1084    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806   -1.7966    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907   -1.2921    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389   -0.0072   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407    0.3643    0.3889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1344   -0.6037    0.0428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4439    1.6942   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6655    2.6593   -0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5908    1.8510   -0.9372 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3932    1.2286    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937    1.2364    1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0176    0.6720    1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519   -0.8992    1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    0.0735   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2133    1.5914   -0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    0.1488   -1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037   -1.1339   -0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325    1.7688    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975    0.4321    1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243    0.9283    0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335   -1.7450   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359   -1.2176    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869   -2.0837   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150   -2.8671    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2662   -1.2034    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -2.0879    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7525   -0.0811   -1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1210    0.8425    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921    0.4744    1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1327   -1.3706    0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0206   -0.8675   -0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4100    2.2154   -0.4338 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  1
 12 36  1  0
 12 37  1  0
 15 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S)-2-Amino-6-[(4-aminobutyl)amino]hexanoate	Generator
N(6)-(4-Aminobutyl)lysine	ChEBI
N(6)-(4-Aminobutyl)-L-lysine	HMDB
Deoxyhypusine	HMDB
N6-(4-Aminobutyl)-L-lysine	HMDB

Chemical Formula

C₁₀H₂₃N₃O₂

Average Molecular Weight

217.3085

Monoisotopic Molecular Weight

217.179026995

IUPAC Name

(2S)-2-amino-6-[(4-aminobutyl)amino]hexanoic acid

Traditional Name

deoxyhypusine

CAS Registry Number

82543-85-9

SMILES

NCCCCNCCCC[C@H](N)C(O)=O

InChI Identifier

InChI=1S/C10H23N3O2/c11-6-2-4-8-13-7-3-1-5-9(12)10(14)15/h9,13H,1-8,11-12H2,(H,14,15)/t9-/m0/s1

InChI Key

PGPFBXMCOQNMJO-VIFPVBQESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

L-alpha-amino acids

Alternative Parents

Substituents

L-alpha-amino acid
Medium-chain fatty acid
Amino fatty acid
Fatty acid
Fatty acyl
Amino acid
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Secondary amine
Carbonyl group
Primary amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Primary aliphatic amine
Amine
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

non-proteinogenic L-alpha-amino acid (CHEBI:50038 )
L-lysine derivative (CHEBI:50038 )

Ontology

Not Available

Endogenous (HMDB: HMDB0011150)

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	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.81 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-3.3	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	2.6	ChemAxon
pKa (Strongest Basic)	10.88	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	101.37 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	60.04 m³·mol⁻¹	ChemAxon
Polarizability	25.46 Å³	ChemAxon
Number of Rings	0	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]+	151.775	31661259
DarkChem	[M-H]-	150.733	31661259
DeepCCS	[M+H]+	153.191	30932474
DeepCCS	[M-H]-	149.169	30932474
DeepCCS	[M-2H]-	186.939	30932474
DeepCCS	[M+Na]+	162.603	30932474
AllCCS	[M+H]+	148.6	32859911
AllCCS	[M+H-H2O]+	145.3	32859911
AllCCS	[M+NH4]+	151.6	32859911
AllCCS	[M+Na]+	152.5	32859911
AllCCS	[M-H]-	153.8	32859911
AllCCS	[M+Na-2H]-	154.7	32859911
AllCCS	[M+HCOO]-	155.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Deoxyhypusine	NCCCCNCCCC[C@H](N)C(O)=O	2920.9	Standard polar	33892256
Deoxyhypusine	NCCCCNCCCC[C@H](N)C(O)=O	2098.9	Standard non polar	33892256
Deoxyhypusine	NCCCCNCCCC[C@H](N)C(O)=O	2022.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Deoxyhypusine,1TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](N)CCCCNCCCCN	2068.9	Semi standard non polar	33892256
Deoxyhypusine,1TMS,isomer #2	C[Si](C)(C)NCCCCNCCCC[C@H](N)C(=O)O	2232.7	Semi standard non polar	33892256
Deoxyhypusine,1TMS,isomer #3	C[Si](C)(C)N[C@@H](CCCCNCCCCN)C(=O)O	2206.4	Semi standard non polar	33892256
Deoxyhypusine,1TMS,isomer #4	C[Si](C)(C)N(CCCCN)CCCC[C@H](N)C(=O)O	2215.2	Semi standard non polar	33892256
Deoxyhypusine,2TMS,isomer #1	C[Si](C)(C)N[C@@H](CCCCNCCCCN)C(=O)O[Si](C)(C)C	2175.8	Semi standard non polar	33892256
Deoxyhypusine,2TMS,isomer #1	C[Si](C)(C)N[C@@H](CCCCNCCCCN)C(=O)O[Si](C)(C)C	2271.6	Standard non polar	33892256
Deoxyhypusine,2TMS,isomer #1	C[Si](C)(C)N[C@@H](CCCCNCCCCN)C(=O)O[Si](C)(C)C	3211.0	Standard polar	33892256
Deoxyhypusine,2TMS,isomer #2	C[Si](C)(C)NCCCCNCCCC[C@H](N)C(=O)O[Si](C)(C)C	2213.9	Semi standard non polar	33892256
Deoxyhypusine,2TMS,isomer #2	C[Si](C)(C)NCCCCNCCCC[C@H](N)C(=O)O[Si](C)(C)C	2335.1	Standard non polar	33892256
Deoxyhypusine,2TMS,isomer #2	C[Si](C)(C)NCCCCNCCCC[C@H](N)C(=O)O[Si](C)(C)C	3229.2	Standard polar	33892256
Deoxyhypusine,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H](N)CCCCN(CCCCN)[Si](C)(C)C	2145.2	Semi standard non polar	33892256
Deoxyhypusine,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H](N)CCCCN(CCCCN)[Si](C)(C)C	2207.3	Standard non polar	33892256
Deoxyhypusine,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H](N)CCCCN(CCCCN)[Si](C)(C)C	3682.1	Standard polar	33892256
Deoxyhypusine,2TMS,isomer #4	C[Si](C)(C)NCCCCNCCCC[C@H](N[Si](C)(C)C)C(=O)O	2326.7	Semi standard non polar	33892256
Deoxyhypusine,2TMS,isomer #4	C[Si](C)(C)NCCCCNCCCC[C@H](N[Si](C)(C)C)C(=O)O	2359.1	Standard non polar	33892256
Deoxyhypusine,2TMS,isomer #4	C[Si](C)(C)NCCCCNCCCC[C@H](N[Si](C)(C)C)C(=O)O	3014.3	Standard polar	33892256
Deoxyhypusine,2TMS,isomer #5	C[Si](C)(C)N(CCCCNCCCC[C@H](N)C(=O)O)[Si](C)(C)C	2428.1	Semi standard non polar	33892256
Deoxyhypusine,2TMS,isomer #5	C[Si](C)(C)N(CCCCNCCCC[C@H](N)C(=O)O)[Si](C)(C)C	2332.1	Standard non polar	33892256
Deoxyhypusine,2TMS,isomer #5	C[Si](C)(C)N(CCCCNCCCC[C@H](N)C(=O)O)[Si](C)(C)C	3543.6	Standard polar	33892256
Deoxyhypusine,2TMS,isomer #6	C[Si](C)(C)NCCCCN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C	2320.8	Semi standard non polar	33892256
Deoxyhypusine,2TMS,isomer #6	C[Si](C)(C)NCCCCN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C	2282.2	Standard non polar	33892256
Deoxyhypusine,2TMS,isomer #6	C[Si](C)(C)NCCCCN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C	3496.4	Standard polar	33892256
Deoxyhypusine,2TMS,isomer #7	C[Si](C)(C)N([C@@H](CCCCNCCCCN)C(=O)O)[Si](C)(C)C	2330.4	Semi standard non polar	33892256
Deoxyhypusine,2TMS,isomer #7	C[Si](C)(C)N([C@@H](CCCCNCCCCN)C(=O)O)[Si](C)(C)C	2275.4	Standard non polar	33892256
Deoxyhypusine,2TMS,isomer #7	C[Si](C)(C)N([C@@H](CCCCNCCCCN)C(=O)O)[Si](C)(C)C	3315.1	Standard polar	33892256
Deoxyhypusine,2TMS,isomer #8	C[Si](C)(C)N[C@@H](CCCCN(CCCCN)[Si](C)(C)C)C(=O)O	2271.1	Semi standard non polar	33892256
Deoxyhypusine,2TMS,isomer #8	C[Si](C)(C)N[C@@H](CCCCN(CCCCN)[Si](C)(C)C)C(=O)O	2247.7	Standard non polar	33892256
Deoxyhypusine,2TMS,isomer #8	C[Si](C)(C)N[C@@H](CCCCN(CCCCN)[Si](C)(C)C)C(=O)O	3331.4	Standard polar	33892256
Deoxyhypusine,3TMS,isomer #1	C[Si](C)(C)NCCCCNCCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2279.7	Semi standard non polar	33892256
Deoxyhypusine,3TMS,isomer #1	C[Si](C)(C)NCCCCNCCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2455.4	Standard non polar	33892256
Deoxyhypusine,3TMS,isomer #1	C[Si](C)(C)NCCCCNCCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2567.2	Standard polar	33892256
Deoxyhypusine,3TMS,isomer #10	C[Si](C)(C)N(CCCCN)CCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2393.4	Semi standard non polar	33892256
Deoxyhypusine,3TMS,isomer #10	C[Si](C)(C)N(CCCCN)CCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2353.6	Standard non polar	33892256
Deoxyhypusine,3TMS,isomer #10	C[Si](C)(C)N(CCCCN)CCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3104.1	Standard polar	33892256
Deoxyhypusine,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CCCCNCCCCN)N([Si](C)(C)C)[Si](C)(C)C	2333.9	Semi standard non polar	33892256
Deoxyhypusine,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CCCCNCCCCN)N([Si](C)(C)C)[Si](C)(C)C	2378.6	Standard non polar	33892256
Deoxyhypusine,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CCCCNCCCCN)N([Si](C)(C)C)[Si](C)(C)C	3031.1	Standard polar	33892256
Deoxyhypusine,3TMS,isomer #3	C[Si](C)(C)N[C@@H](CCCCN(CCCCN)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2236.1	Semi standard non polar	33892256
Deoxyhypusine,3TMS,isomer #3	C[Si](C)(C)N[C@@H](CCCCN(CCCCN)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2332.8	Standard non polar	33892256
Deoxyhypusine,3TMS,isomer #3	C[Si](C)(C)N[C@@H](CCCCN(CCCCN)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3043.1	Standard polar	33892256
Deoxyhypusine,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H](N)CCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C	2370.7	Semi standard non polar	33892256
Deoxyhypusine,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H](N)CCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C	2443.8	Standard non polar	33892256
Deoxyhypusine,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H](N)CCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C	3080.6	Standard polar	33892256
Deoxyhypusine,3TMS,isomer #5	C[Si](C)(C)NCCCCN(CCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2261.2	Semi standard non polar	33892256
Deoxyhypusine,3TMS,isomer #5	C[Si](C)(C)NCCCCN(CCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2388.6	Standard non polar	33892256
Deoxyhypusine,3TMS,isomer #5	C[Si](C)(C)NCCCCN(CCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3077.4	Standard polar	33892256
Deoxyhypusine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2479.8	Semi standard non polar	33892256
Deoxyhypusine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2446.5	Standard non polar	33892256
Deoxyhypusine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2813.4	Standard polar	33892256
Deoxyhypusine,3TMS,isomer #7	C[Si](C)(C)NCCCCN(CCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2358.1	Semi standard non polar	33892256
Deoxyhypusine,3TMS,isomer #7	C[Si](C)(C)NCCCCN(CCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2409.5	Standard non polar	33892256
Deoxyhypusine,3TMS,isomer #7	C[Si](C)(C)NCCCCN(CCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2834.3	Standard polar	33892256
Deoxyhypusine,3TMS,isomer #8	C[Si](C)(C)NCCCCNCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2439.5	Semi standard non polar	33892256
Deoxyhypusine,3TMS,isomer #8	C[Si](C)(C)NCCCCNCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2451.1	Standard non polar	33892256
Deoxyhypusine,3TMS,isomer #8	C[Si](C)(C)NCCCCNCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2722.0	Standard polar	33892256
Deoxyhypusine,3TMS,isomer #9	C[Si](C)(C)N(CCCC[C@H](N)C(=O)O)CCCCN([Si](C)(C)C)[Si](C)(C)C	2509.1	Semi standard non polar	33892256
Deoxyhypusine,3TMS,isomer #9	C[Si](C)(C)N(CCCC[C@H](N)C(=O)O)CCCCN([Si](C)(C)C)[Si](C)(C)C	2444.3	Standard non polar	33892256
Deoxyhypusine,3TMS,isomer #9	C[Si](C)(C)N(CCCC[C@H](N)C(=O)O)CCCCN([Si](C)(C)C)[Si](C)(C)C	3336.8	Standard polar	33892256
Deoxyhypusine,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2448.0	Semi standard non polar	33892256
Deoxyhypusine,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2515.9	Standard non polar	33892256
Deoxyhypusine,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2464.2	Standard polar	33892256
Deoxyhypusine,4TMS,isomer #2	C[Si](C)(C)NCCCCN(CCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2338.2	Semi standard non polar	33892256
Deoxyhypusine,4TMS,isomer #2	C[Si](C)(C)NCCCCN(CCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2467.3	Standard non polar	33892256
Deoxyhypusine,4TMS,isomer #2	C[Si](C)(C)NCCCCN(CCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2490.1	Standard polar	33892256
Deoxyhypusine,4TMS,isomer #3	C[Si](C)(C)NCCCCNCCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2436.6	Semi standard non polar	33892256
Deoxyhypusine,4TMS,isomer #3	C[Si](C)(C)NCCCCNCCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2534.7	Standard non polar	33892256
Deoxyhypusine,4TMS,isomer #3	C[Si](C)(C)NCCCCNCCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2422.0	Standard polar	33892256
Deoxyhypusine,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CCCCN(CCCCN)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2417.7	Semi standard non polar	33892256
Deoxyhypusine,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CCCCN(CCCCN)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2435.8	Standard non polar	33892256
Deoxyhypusine,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CCCCN(CCCCN)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2912.5	Standard polar	33892256
Deoxyhypusine,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@@H](N)CCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2472.6	Semi standard non polar	33892256
Deoxyhypusine,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@@H](N)CCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2493.1	Standard non polar	33892256
Deoxyhypusine,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@@H](N)CCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2972.8	Standard polar	33892256
Deoxyhypusine,4TMS,isomer #6	C[Si](C)(C)N(CCCCNCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2607.0	Semi standard non polar	33892256
Deoxyhypusine,4TMS,isomer #6	C[Si](C)(C)N(CCCCNCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2540.2	Standard non polar	33892256
Deoxyhypusine,4TMS,isomer #6	C[Si](C)(C)N(CCCCNCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2611.0	Standard polar	33892256
Deoxyhypusine,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2553.4	Semi standard non polar	33892256
Deoxyhypusine,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2514.2	Standard non polar	33892256
Deoxyhypusine,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2719.1	Standard polar	33892256
Deoxyhypusine,4TMS,isomer #8	C[Si](C)(C)NCCCCN(CCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2481.6	Semi standard non polar	33892256
Deoxyhypusine,4TMS,isomer #8	C[Si](C)(C)NCCCCN(CCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2511.1	Standard non polar	33892256
Deoxyhypusine,4TMS,isomer #8	C[Si](C)(C)NCCCCN(CCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2641.5	Standard polar	33892256
Deoxyhypusine,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2640.9	Semi standard non polar	33892256
Deoxyhypusine,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2607.2	Standard non polar	33892256
Deoxyhypusine,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2354.9	Standard polar	33892256
Deoxyhypusine,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2542.7	Semi standard non polar	33892256
Deoxyhypusine,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2540.6	Standard non polar	33892256
Deoxyhypusine,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2418.8	Standard polar	33892256
Deoxyhypusine,5TMS,isomer #3	C[Si](C)(C)NCCCCN(CCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2516.5	Semi standard non polar	33892256
Deoxyhypusine,5TMS,isomer #3	C[Si](C)(C)NCCCCN(CCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2548.1	Standard non polar	33892256
Deoxyhypusine,5TMS,isomer #3	C[Si](C)(C)NCCCCN(CCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2382.7	Standard polar	33892256
Deoxyhypusine,5TMS,isomer #4	C[Si](C)(C)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCCCN([Si](C)(C)C)[Si](C)(C)C	2685.9	Semi standard non polar	33892256
Deoxyhypusine,5TMS,isomer #4	C[Si](C)(C)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCCCN([Si](C)(C)C)[Si](C)(C)C	2612.7	Standard non polar	33892256
Deoxyhypusine,5TMS,isomer #4	C[Si](C)(C)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCCCN([Si](C)(C)C)[Si](C)(C)C	2552.2	Standard polar	33892256
Deoxyhypusine,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2764.3	Semi standard non polar	33892256
Deoxyhypusine,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2625.8	Standard non polar	33892256
Deoxyhypusine,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2359.1	Standard polar	33892256
Deoxyhypusine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCCCNCCCCN	2308.4	Semi standard non polar	33892256
Deoxyhypusine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCNCCCC[C@H](N)C(=O)O	2486.3	Semi standard non polar	33892256
Deoxyhypusine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCCCNCCCCN)C(=O)O	2442.4	Semi standard non polar	33892256
Deoxyhypusine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCCN)CCCC[C@H](N)C(=O)O	2449.2	Semi standard non polar	33892256
Deoxyhypusine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCCCNCCCCN)C(=O)O[Si](C)(C)C(C)(C)C	2654.4	Semi standard non polar	33892256
Deoxyhypusine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCCCNCCCCN)C(=O)O[Si](C)(C)C(C)(C)C	2639.9	Standard non polar	33892256
Deoxyhypusine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCCCNCCCCN)C(=O)O[Si](C)(C)C(C)(C)C	3145.8	Standard polar	33892256
Deoxyhypusine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCNCCCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	2672.7	Semi standard non polar	33892256
Deoxyhypusine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCNCCCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	2712.6	Standard non polar	33892256
Deoxyhypusine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCNCCCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	3184.3	Standard polar	33892256
Deoxyhypusine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCCCN(CCCCN)[Si](C)(C)C(C)(C)C	2625.6	Semi standard non polar	33892256
Deoxyhypusine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCCCN(CCCCN)[Si](C)(C)C(C)(C)C	2596.1	Standard non polar	33892256
Deoxyhypusine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCCCN(CCCCN)[Si](C)(C)C(C)(C)C	3613.6	Standard polar	33892256
Deoxyhypusine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCCNCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O	2819.6	Semi standard non polar	33892256
Deoxyhypusine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCCNCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O	2723.8	Standard non polar	33892256
Deoxyhypusine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCCNCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O	2983.8	Standard polar	33892256
Deoxyhypusine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCCCNCCCC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	2858.8	Semi standard non polar	33892256
Deoxyhypusine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCCCNCCCC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	2700.8	Standard non polar	33892256
Deoxyhypusine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCCCNCCCC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	3427.4	Standard polar	33892256
Deoxyhypusine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCCN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	2819.1	Semi standard non polar	33892256
Deoxyhypusine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCCN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	2676.4	Standard non polar	33892256
Deoxyhypusine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCCN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	3412.6	Standard polar	33892256
Deoxyhypusine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N([C@@H](CCCCNCCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	2789.7	Semi standard non polar	33892256
Deoxyhypusine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N([C@@H](CCCCNCCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	2651.6	Standard non polar	33892256
Deoxyhypusine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N([C@@H](CCCCNCCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	3215.3	Standard polar	33892256
Deoxyhypusine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN(CCCCN)[Si](C)(C)C(C)(C)C)C(=O)O	2752.4	Semi standard non polar	33892256
Deoxyhypusine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN(CCCCN)[Si](C)(C)C(C)(C)C)C(=O)O	2633.3	Standard non polar	33892256
Deoxyhypusine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN(CCCCN)[Si](C)(C)C(C)(C)C)C(=O)O	3258.7	Standard polar	33892256
Deoxyhypusine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCNCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2975.1	Semi standard non polar	33892256
Deoxyhypusine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCNCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2951.7	Standard non polar	33892256
Deoxyhypusine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCNCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2795.3	Standard polar	33892256
Deoxyhypusine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CCCCN)CCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3051.1	Semi standard non polar	33892256
Deoxyhypusine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CCCCN)CCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2870.4	Standard non polar	33892256
Deoxyhypusine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CCCCN)CCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3132.7	Standard polar	33892256
Deoxyhypusine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCNCCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3015.0	Semi standard non polar	33892256
Deoxyhypusine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCNCCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2897.2	Standard non polar	33892256
Deoxyhypusine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCNCCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3048.6	Standard polar	33892256
Deoxyhypusine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN(CCCCN)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2933.0	Semi standard non polar	33892256
Deoxyhypusine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN(CCCCN)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2851.2	Standard non polar	33892256
Deoxyhypusine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN(CCCCN)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3095.6	Standard polar	33892256
Deoxyhypusine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3059.3	Semi standard non polar	33892256
Deoxyhypusine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2974.2	Standard non polar	33892256
Deoxyhypusine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3112.2	Standard polar	33892256
Deoxyhypusine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCN(CCCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2962.4	Semi standard non polar	33892256
Deoxyhypusine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCN(CCCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2919.4	Standard non polar	33892256
Deoxyhypusine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCN(CCCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3143.0	Standard polar	33892256
Deoxyhypusine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3180.8	Semi standard non polar	33892256
Deoxyhypusine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2968.3	Standard non polar	33892256
Deoxyhypusine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2947.1	Standard polar	33892256
Deoxyhypusine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCCN(CCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3122.2	Semi standard non polar	33892256
Deoxyhypusine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCCN(CCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2913.3	Standard non polar	33892256
Deoxyhypusine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCCN(CCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2987.4	Standard polar	33892256
Deoxyhypusine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCCNCCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3158.3	Semi standard non polar	33892256
Deoxyhypusine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCCNCCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2959.1	Standard non polar	33892256
Deoxyhypusine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCCNCCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2882.2	Standard polar	33892256
Deoxyhypusine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CCCC[C@H](N)C(=O)O)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3162.2	Semi standard non polar	33892256
Deoxyhypusine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CCCC[C@H](N)C(=O)O)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2945.7	Standard non polar	33892256
Deoxyhypusine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CCCC[C@H](N)C(=O)O)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3303.9	Standard polar	33892256
Deoxyhypusine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3345.2	Semi standard non polar	33892256
Deoxyhypusine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3189.3	Standard non polar	33892256
Deoxyhypusine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2830.0	Standard polar	33892256
Deoxyhypusine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCN(CCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3239.3	Semi standard non polar	33892256
Deoxyhypusine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCN(CCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3105.1	Standard non polar	33892256
Deoxyhypusine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCN(CCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2878.3	Standard polar	33892256
Deoxyhypusine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCNCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3355.1	Semi standard non polar	33892256
Deoxyhypusine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCNCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3183.3	Standard non polar	33892256
Deoxyhypusine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCNCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2798.9	Standard polar	33892256
Deoxyhypusine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN(CCCCN)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3294.1	Semi standard non polar	33892256
Deoxyhypusine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN(CCCCN)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3084.6	Standard non polar	33892256
Deoxyhypusine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN(CCCCN)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3057.1	Standard polar	33892256
Deoxyhypusine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCCCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3360.9	Semi standard non polar	33892256
Deoxyhypusine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCCCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3147.9	Standard non polar	33892256
Deoxyhypusine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCCCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3130.7	Standard polar	33892256
Deoxyhypusine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCCCNCCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3485.5	Semi standard non polar	33892256
Deoxyhypusine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCCCNCCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3219.9	Standard non polar	33892256
Deoxyhypusine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCCCNCCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2888.0	Standard polar	33892256
Deoxyhypusine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3447.0	Semi standard non polar	33892256
Deoxyhypusine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3158.7	Standard non polar	33892256
Deoxyhypusine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3000.0	Standard polar	33892256
Deoxyhypusine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCCN(CCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3395.5	Semi standard non polar	33892256
Deoxyhypusine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCCN(CCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3143.6	Standard non polar	33892256
Deoxyhypusine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCCN(CCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2942.7	Standard polar	33892256
Deoxyhypusine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCNCCCCN([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	3694.5	Semi standard non polar	33892256
Deoxyhypusine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCNCCCCN([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	3391.6	Standard non polar	33892256
Deoxyhypusine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCNCCCCN([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	2825.2	Standard polar	33892256
Deoxyhypusine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3613.4	Semi standard non polar	33892256
Deoxyhypusine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3308.3	Standard non polar	33892256
Deoxyhypusine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2901.3	Standard polar	33892256
Deoxyhypusine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCN(CCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3614.0	Semi standard non polar	33892256
Deoxyhypusine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCN(CCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3300.7	Standard non polar	33892256
Deoxyhypusine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCN(CCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2875.4	Standard polar	33892256
Deoxyhypusine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3729.5	Semi standard non polar	33892256
Deoxyhypusine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3365.1	Standard non polar	33892256
Deoxyhypusine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2939.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyhypusine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00e9-9600000000-10644ef9db042016659e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyhypusine GC-MS (1 TMS) - 70eV, Positive	splash10-0ff3-9410000000-effe271cc724ad0ca698	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyhypusine 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 - Deoxyhypusine 10V, Positive-QTOF	splash10-0v4i-1890000000-98487fc4900f80e97472	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyhypusine 20V, Positive-QTOF	splash10-0ac0-5910000000-0eac718f117c64bee849	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyhypusine 40V, Positive-QTOF	splash10-0ac0-9200000000-c437ccb0a3d1a5129973	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyhypusine 10V, Negative-QTOF	splash10-014i-0390000000-66836b0cdd113b0fda4f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyhypusine 20V, Negative-QTOF	splash10-01ba-3950000000-fa623c9583b5febe3556	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyhypusine 40V, Negative-QTOF	splash10-00dr-9300000000-23ed5f7c352e77dbff5a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyhypusine 10V, Negative-QTOF	splash10-014i-0090000000-3c3add282725ff471410	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyhypusine 20V, Negative-QTOF	splash10-014i-0290000000-40cbfe09e69a68dd90bc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyhypusine 40V, Negative-QTOF	splash10-0006-9100000000-2f01ffffcd8434e15f39	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyhypusine 10V, Positive-QTOF	splash10-014i-1190000000-2acb6cf8aef9cc0bdd61	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyhypusine 20V, Positive-QTOF	splash10-001i-9100000000-238f6d68df4673049714	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyhypusine 40V, Positive-QTOF	splash10-001i-9000000000-53e16c44c2baa4f86f6b	2021-09-23	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

FDB027925

KNApSAcK ID

Not Available

Chemspider ID

108888

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122083

PDB ID

Not Available

ChEBI ID

50038

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

Enzymes

Enzyme Details

1. Deoxyhypusine synthase

General function:: Involved in peptidyl-lysine modification to hypusine
Specific function:: Catalyzes the NAD-dependent oxidative cleavage of spermidine and the subsequent transfer of the butylamine moiety of spermidine to the epsilon-amino group of a specific lysine residue of the eIF-5A precursor protein to form the intermediate deoxyhypusine residue.
Gene Name:: DHPS
Uniprot ID:: P49366
Molecular weight:: 40970.28

Enzyme Details

2. Deoxyhypusine hydroxylase

General function:: Involved in binding
Specific function:: Catalyzes the hydroxylation of the N(6)-(4-aminobutyl)-L-lysine intermediate to form hypusine, an essential post-translational modification only found in mature eIF-5A factor.
Gene Name:: DOHH
Uniprot ID:: Q9BU89
Molecular weight:: 32903.885

Showing metabocard for Deoxyhypusine (HMDB0011150)

MOL for HMDB0011150 (Deoxyhypusine)

3D MOL for HMDB0011150 (Deoxyhypusine)

3D SDF for HMDB0011150 (Deoxyhypusine)

3D-SDF for HMDB0011150 (Deoxyhypusine)

PDB for HMDB0011150 (Deoxyhypusine)

3D PDB for HMDB0011150 (Deoxyhypusine)

SMILES for HMDB0011150 (Deoxyhypusine)

INCHI for HMDB0011150 (Deoxyhypusine)

Structure for HMDB0011150 (Deoxyhypusine)

3D Structure for HMDB0011150 (Deoxyhypusine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes