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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:19 UTC

Update Date

2022-03-07 02:52:20 UTC

HMDB ID

HMDB0029895

Secondary Accession Numbers

HMDB29895

Metabolite Identification

Common Name

D-erythro-Eritadenine

Description

D-erythro-Eritadenine, also known as D-eritadenine or D-erythro-form, belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. Based on a literature review very few articles have been published on D-erythro-Eritadenine.

Structure

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

HMDB0029895
     RDKit          3D
D-erythro-Eritadenine
 29 30  0  0  0  0  0  0  0  0999 V2000
    4.5937   -0.6277   -1.1429 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996    0.0671   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655    0.7935    0.6768 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0309    1.4474    1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348    1.4079    1.0637 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    0.6954    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667    0.0219   -0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5934   -0.6048   -1.7238 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850   -0.3186   -1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766    0.4855   -0.5387 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1158    1.0713   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060    0.2971    1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9689    0.9802    1.5055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882   -1.0209    0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499   -1.8069    0.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2915   -0.7488   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2794   -0.0410   -0.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1510   -1.2581   -1.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9737   -0.2518   -2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9307   -1.5577   -0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112    2.0426    2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057   -0.6847   -2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905    1.2574   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932    2.0864    0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695    0.1856    1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856    1.1055    2.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192   -1.5683    1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6410   -2.4664   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7258   -0.9889   -2.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
  7  2  1  0
 10  6  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  9 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 18 29  1  0
M  END

  Mrv0541 02241220202D          

 18 19  0  0  0  0            999 V2000
    0.8492   -0.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825   -0.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443   -1.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -1.9415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   -1.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6582   -0.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    0.0805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6582    0.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8492    0.4854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020    0.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257    0.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444   -0.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298    1.2943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923    1.9415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874   -0.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   -1.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029895

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC=NC2=C1N=CN2CC(O)C(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N5O4/c10-7-5-8(12-2-11-7)14(3-13-5)1-4(15)6(16)9(17)18/h2-4,6,15-16H,1H2,(H,17,18)(H2,10,11,12)

> <INCHI_KEY>
LIEMBEWXEZJEEZ-UHFFFAOYSA-N

> <FORMULA>
C9H11N5O4

> <MOLECULAR_WEIGHT>
253.2147

> <EXACT_MASS>
253.081103865

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
22.88361490650675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(6-amino-9H-purin-9-yl)-2,3-dihydroxybutanoic acid

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-3.4221180535651374

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.122482943284169

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2615056170267236

> <JCHEM_PKA_STRONGEST_BASIC>
5.130023834382913

> <JCHEM_POLAR_SURFACE_AREA>
147.38000000000002

> <JCHEM_REFRACTIVITY>
59.5807

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-eritadenine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029895
     RDKit          3D
D-erythro-Eritadenine
 29 30  0  0  0  0  0  0  0  0999 V2000
    4.5937   -0.6277   -1.1429 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996    0.0671   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655    0.7935    0.6768 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0309    1.4474    1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348    1.4079    1.0637 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    0.6954    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667    0.0219   -0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5934   -0.6048   -1.7238 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850   -0.3186   -1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766    0.4855   -0.5387 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1158    1.0713   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060    0.2971    1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9689    0.9802    1.5055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882   -1.0209    0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499   -1.8069    0.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2915   -0.7488   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2794   -0.0410   -0.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1510   -1.2581   -1.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9737   -0.2518   -2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9307   -1.5577   -0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112    2.0426    2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057   -0.6847   -2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905    1.2574   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932    2.0864    0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695    0.1856    1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856    1.1055    2.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192   -1.5683    1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6410   -2.4664   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7258   -0.9889   -2.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
  7  2  1  0
 10  6  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  9 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 18 29  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.585  -0.604   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.527  -1.662   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.829  -3.172   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.341  -3.624   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       3.397  -2.568   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.095  -1.056   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       4.003   0.150   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       3.095   1.358   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.585   0.906   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.377   1.812   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.981   1.208   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.341   2.114   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.701   1.510   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.003  -0.001   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -4.909   2.416   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.039   3.624   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.283  -0.302   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       4.909  -3.020   0.000  0.00  0.00           N+0
CONECT    1    2    6    9                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    1    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   12                                                            
CONECT   17   11                                                            
CONECT   18    5                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0029895
HETATM    1  N1  UNL     1       4.594  -0.628  -1.143  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.600   0.067  -0.393  1.00  0.00           C  
HETATM    3  N2  UNL     1       3.965   0.793   0.677  1.00  0.00           N  
HETATM    4  C2  UNL     1       3.031   1.447   1.382  1.00  0.00           C  
HETATM    5  N3  UNL     1       1.735   1.408   1.064  1.00  0.00           N  
HETATM    6  C3  UNL     1       1.320   0.695   0.002  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.267   0.022  -0.727  1.00  0.00           C  
HETATM    8  N4  UNL     1       1.593  -0.605  -1.724  1.00  0.00           N  
HETATM    9  C5  UNL     1       0.285  -0.319  -1.599  1.00  0.00           C  
HETATM   10  N5  UNL     1       0.077   0.485  -0.539  1.00  0.00           N  
HETATM   11  C6  UNL     1      -1.116   1.071  -0.008  1.00  0.00           C  
HETATM   12  C7  UNL     1      -1.806   0.297   1.066  1.00  0.00           C  
HETATM   13  O1  UNL     1      -2.969   0.980   1.506  1.00  0.00           O  
HETATM   14  C8  UNL     1      -2.288  -1.021   0.534  1.00  0.00           C  
HETATM   15  O2  UNL     1      -1.250  -1.807   0.096  1.00  0.00           O  
HETATM   16  C9  UNL     1      -3.292  -0.749  -0.516  1.00  0.00           C  
HETATM   17  O3  UNL     1      -4.279  -0.041  -0.225  1.00  0.00           O  
HETATM   18  O4  UNL     1      -3.151  -1.258  -1.789  1.00  0.00           O  
HETATM   19  H1  UNL     1       4.974  -0.252  -2.023  1.00  0.00           H  
HETATM   20  H2  UNL     1       4.931  -1.558  -0.754  1.00  0.00           H  
HETATM   21  H3  UNL     1       3.311   2.043   2.255  1.00  0.00           H  
HETATM   22  H4  UNL     1      -0.506  -0.685  -2.269  1.00  0.00           H  
HETATM   23  H5  UNL     1      -1.791   1.257  -0.893  1.00  0.00           H  
HETATM   24  H6  UNL     1      -0.893   2.086   0.436  1.00  0.00           H  
HETATM   25  H7  UNL     1      -1.169   0.186   1.962  1.00  0.00           H  
HETATM   26  H8  UNL     1      -2.986   1.105   2.466  1.00  0.00           H  
HETATM   27  H9  UNL     1      -2.819  -1.568   1.357  1.00  0.00           H  
HETATM   28  H10 UNL     1      -1.641  -2.466  -0.554  1.00  0.00           H  
HETATM   29  H11 UNL     1      -3.726  -0.989  -2.560  1.00  0.00           H  
CONECT    1    2   19   20
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   21
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   22
CONECT   10   11
CONECT   11   12   23   24
CONECT   12   13   14   25
CONECT   13   26
CONECT   14   15   16   27
CONECT   15   28
CONECT   16   17   17   18
CONECT   18   29
END

HMDB0029895
     RDKit          3D
D-erythro-Eritadenine
 29 30  0  0  0  0  0  0  0  0999 V2000
    4.5937   -0.6277   -1.1429 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996    0.0671   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655    0.7935    0.6768 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0309    1.4474    1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348    1.4079    1.0637 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    0.6954    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667    0.0219   -0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5934   -0.6048   -1.7238 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850   -0.3186   -1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766    0.4855   -0.5387 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1158    1.0713   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060    0.2971    1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9689    0.9802    1.5055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882   -1.0209    0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499   -1.8069    0.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2915   -0.7488   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2794   -0.0410   -0.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1510   -1.2581   -1.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9737   -0.2518   -2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9307   -1.5577   -0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112    2.0426    2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057   -0.6847   -2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905    1.2574   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932    2.0864    0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695    0.1856    1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856    1.1055    2.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192   -1.5683    1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6410   -2.4664   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7258   -0.9889   -2.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
  7  2  1  0
 10  6  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  9 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 18 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-(6-Amino-9H-purin-9-yl)-4-deoxy-D-erythronic acid	HMDB
6-Amino-alpha,beta-dihydroxy-9H-purine-9-butanoic acid	HMDB
D-4-(6-Amino-9H-purin-9-yl)-4-deoxyerythronic acid	HMDB
D-Eritadenine	HMDB
D-Erythro-form	HMDB
DEA	HMDB
Eritadenine	HMDB
Lentinacin	HMDB
Lentysine	HMDB
Eritadenine, (R-(r,s))-isomer	HMDB
Eritadenine, (S-(r,r))-isomer	HMDB
Eritadenine, (S-(r,s))-isomer	HMDB
Eritadenine, monosodium salt, (R-(r,r))-isomer	HMDB
Eritadenine, monosodium salt, (S-(r,r))-isomer	HMDB
4-(6-Amino-9H-purin-9-yl)-2,3-dihydroxybutanoate	HMDB

Chemical Formula

C₉H₁₁N₅O₄

Average Molecular Weight

253.2147

Monoisotopic Molecular Weight

253.081103865

IUPAC Name

4-(6-amino-9H-purin-9-yl)-2,3-dihydroxybutanoic acid

Traditional Name

D-eritadenine

CAS Registry Number

23918-98-1

SMILES

NC1=NC=NC2=C1N=CN2CC(O)C(O)C(O)=O

InChI Identifier

InChI=1S/C9H11N5O4/c10-7-5-8(12-2-11-7)14(3-13-5)1-4(15)6(16)9(17)18/h2-4,6,15-16H,1H2,(H,17,18)(H2,10,11,12)

InChI Key

LIEMBEWXEZJEEZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

6-aminopurines

Alternative Parents

Substituents

6-aminopurine
Aminopyrimidine
Beta-hydroxy acid
Sugar acid
Alpha-hydroxy acid
Hydroxy acid
Monosaccharide
N-substituted imidazole
Pyrimidine
Imidolactam
Heteroaromatic compound
Azole
Imidazole
Secondary alcohol
Amino acid
Amino acid or derivatives
1,2-diol
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Amine
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Alcohol
Organic oxygen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029895)
Cytoplasm (HMDB: HMDB0029895)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029895)

Source

Exogenous

Exogenous (HMDB: HMDB0029895)

Food

Food (HMDB: HMDB0029895)

Vegetable

Mushroom

Endogenous

Endogenous (HMDB: HMDB0029895)

Plant

Plant (HMDB: HMDB0029895)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	261 - 263 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	24060 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	9.78 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-3.4	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	3.26	ChemAxon
pKa (Strongest Basic)	5.13	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	147.38 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	59.58 m³·mol⁻¹	ChemAxon
Polarizability	22.88 Å³	ChemAxon
Number of Rings	2	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]+	157.752	31661259
DarkChem	[M-H]-	153.648	31661259
DeepCCS	[M+H]+	148.877	30932474
DeepCCS	[M-H]-	146.519	30932474
DeepCCS	[M-2H]-	180.293	30932474
DeepCCS	[M+Na]+	155.191	30932474
AllCCS	[M+H]+	155.8	32859911
AllCCS	[M+H-H2O]+	152.3	32859911
AllCCS	[M+NH4]+	159.1	32859911
AllCCS	[M+Na]+	160.1	32859911
AllCCS	[M-H]-	154.1	32859911
AllCCS	[M+Na-2H]-	153.8	32859911
AllCCS	[M+HCOO]-	153.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
D-erythro-Eritadenine	NC1=NC=NC2=C1N=CN2CC(O)C(O)C(O)=O	3274.0	Standard polar	33892256
D-erythro-Eritadenine	NC1=NC=NC2=C1N=CN2CC(O)C(O)C(O)=O	2095.3	Standard non polar	33892256
D-erythro-Eritadenine	NC1=NC=NC2=C1N=CN2CC(O)C(O)C(O)=O	2600.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
D-erythro-Eritadenine,1TMS,isomer #1	C[Si](C)(C)OC(CN1C=NC2=C(N)N=CN=C21)C(O)C(=O)O	2673.8	Semi standard non polar	33892256
D-erythro-Eritadenine,1TMS,isomer #2	C[Si](C)(C)OC(C(=O)O)C(O)CN1C=NC2=C(N)N=CN=C21	2678.4	Semi standard non polar	33892256
D-erythro-Eritadenine,1TMS,isomer #3	C[Si](C)(C)OC(=O)C(O)C(O)CN1C=NC2=C(N)N=CN=C21	2660.7	Semi standard non polar	33892256
D-erythro-Eritadenine,1TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2CC(O)C(O)C(=O)O	2779.8	Semi standard non polar	33892256
D-erythro-Eritadenine,2TMS,isomer #1	C[Si](C)(C)OC(CN1C=NC2=C(N)N=CN=C21)C(O[Si](C)(C)C)C(=O)O	2589.2	Semi standard non polar	33892256
D-erythro-Eritadenine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(O)C(CN1C=NC2=C(N)N=CN=C21)O[Si](C)(C)C	2559.9	Semi standard non polar	33892256
D-erythro-Eritadenine,2TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2CC(O[Si](C)(C)C)C(O)C(=O)O	2639.9	Semi standard non polar	33892256
D-erythro-Eritadenine,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O)CN1C=NC2=C(N)N=CN=C21	2585.0	Semi standard non polar	33892256
D-erythro-Eritadenine,2TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2CC(O)C(O[Si](C)(C)C)C(=O)O	2664.1	Semi standard non polar	33892256
D-erythro-Eritadenine,2TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2CC(O)C(O)C(=O)O[Si](C)(C)C	2627.5	Semi standard non polar	33892256
D-erythro-Eritadenine,2TMS,isomer #7	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2CC(O)C(O)C(=O)O)[Si](C)(C)C	2702.0	Semi standard non polar	33892256
D-erythro-Eritadenine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(CN1C=NC2=C(N)N=CN=C21)O[Si](C)(C)C	2510.4	Semi standard non polar	33892256
D-erythro-Eritadenine,3TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O	2571.5	Semi standard non polar	33892256
D-erythro-Eritadenine,3TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2CC(O[Si](C)(C)C)C(O)C(=O)O[Si](C)(C)C	2547.9	Semi standard non polar	33892256
D-erythro-Eritadenine,3TMS,isomer #4	C[Si](C)(C)OC(CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)C(O)C(=O)O	2602.0	Semi standard non polar	33892256
D-erythro-Eritadenine,3TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2CC(O)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2569.0	Semi standard non polar	33892256
D-erythro-Eritadenine,3TMS,isomer #6	C[Si](C)(C)OC(C(=O)O)C(O)CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	2611.9	Semi standard non polar	33892256
D-erythro-Eritadenine,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(O)C(O)CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	2581.6	Semi standard non polar	33892256
D-erythro-Eritadenine,4TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2561.8	Semi standard non polar	33892256
D-erythro-Eritadenine,4TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2533.0	Standard non polar	33892256
D-erythro-Eritadenine,4TMS,isomer #2	C[Si](C)(C)OC(CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)C(O[Si](C)(C)C)C(=O)O	2575.0	Semi standard non polar	33892256
D-erythro-Eritadenine,4TMS,isomer #2	C[Si](C)(C)OC(CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)C(O[Si](C)(C)C)C(=O)O	2616.6	Standard non polar	33892256
D-erythro-Eritadenine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(O)C(CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)O[Si](C)(C)C	2576.0	Semi standard non polar	33892256
D-erythro-Eritadenine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(O)C(CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)O[Si](C)(C)C	2593.7	Standard non polar	33892256
D-erythro-Eritadenine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O)CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	2589.6	Semi standard non polar	33892256
D-erythro-Eritadenine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O)CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	2600.7	Standard non polar	33892256
D-erythro-Eritadenine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)O[Si](C)(C)C	2604.0	Semi standard non polar	33892256
D-erythro-Eritadenine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)O[Si](C)(C)C	2607.9	Standard non polar	33892256
D-erythro-Eritadenine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CN1C=NC2=C(N)N=CN=C21)C(O)C(=O)O	2957.5	Semi standard non polar	33892256
D-erythro-Eritadenine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(C(=O)O)C(O)CN1C=NC2=C(N)N=CN=C21	2956.4	Semi standard non polar	33892256
D-erythro-Eritadenine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O)CN1C=NC2=C(N)N=CN=C21	2930.1	Semi standard non polar	33892256
D-erythro-Eritadenine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2CC(O)C(O)C(=O)O	3020.6	Semi standard non polar	33892256
D-erythro-Eritadenine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CN1C=NC2=C(N)N=CN=C21)C(O[Si](C)(C)C(C)(C)C)C(=O)O	3079.0	Semi standard non polar	33892256
D-erythro-Eritadenine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(CN1C=NC2=C(N)N=CN=C21)O[Si](C)(C)C(C)(C)C	3045.7	Semi standard non polar	33892256
D-erythro-Eritadenine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2CC(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	3094.4	Semi standard non polar	33892256
D-erythro-Eritadenine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)CN1C=NC2=C(N)N=CN=C21	3049.3	Semi standard non polar	33892256
D-erythro-Eritadenine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2CC(O)C(O[Si](C)(C)C(C)(C)C)C(=O)O	3092.5	Semi standard non polar	33892256
D-erythro-Eritadenine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2CC(O)C(O)C(=O)O[Si](C)(C)C(C)(C)C	3070.3	Semi standard non polar	33892256
D-erythro-Eritadenine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2CC(O)C(O)C(=O)O)[Si](C)(C)C(C)(C)C	3149.1	Semi standard non polar	33892256
D-erythro-Eritadenine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(CN1C=NC2=C(N)N=CN=C21)O[Si](C)(C)C(C)(C)C	3181.5	Semi standard non polar	33892256
D-erythro-Eritadenine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O	3205.1	Semi standard non polar	33892256
D-erythro-Eritadenine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2CC(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O[Si](C)(C)C(C)(C)C	3185.0	Semi standard non polar	33892256
D-erythro-Eritadenine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21)C(O)C(=O)O	3229.5	Semi standard non polar	33892256
D-erythro-Eritadenine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2CC(O)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3179.9	Semi standard non polar	33892256
D-erythro-Eritadenine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(C(=O)O)C(O)CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3224.7	Semi standard non polar	33892256
D-erythro-Eritadenine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O)CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3213.1	Semi standard non polar	33892256
D-erythro-Eritadenine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3343.0	Semi standard non polar	33892256
D-erythro-Eritadenine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3368.4	Standard non polar	33892256
D-erythro-Eritadenine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21)C(O[Si](C)(C)C(C)(C)C)C(=O)O	3351.5	Semi standard non polar	33892256
D-erythro-Eritadenine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21)C(O[Si](C)(C)C(C)(C)C)C(=O)O	3408.0	Standard non polar	33892256
D-erythro-Eritadenine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21)O[Si](C)(C)C(C)(C)C	3330.6	Semi standard non polar	33892256
D-erythro-Eritadenine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21)O[Si](C)(C)C(C)(C)C	3429.6	Standard non polar	33892256
D-erythro-Eritadenine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3332.9	Semi standard non polar	33892256
D-erythro-Eritadenine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3419.8	Standard non polar	33892256
D-erythro-Eritadenine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21)O[Si](C)(C)C(C)(C)C	3483.3	Semi standard non polar	33892256
D-erythro-Eritadenine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21)O[Si](C)(C)C(C)(C)C	3584.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - D-erythro-Eritadenine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ba-9840000000-8949541137318be09e5d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-erythro-Eritadenine GC-MS (3 TMS) - 70eV, Positive	splash10-0udi-6349300000-1aee357820c029208a51	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-erythro-Eritadenine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-erythro-Eritadenine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-erythro-Eritadenine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-erythro-Eritadenine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-erythro-Eritadenine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-erythro-Eritadenine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-erythro-Eritadenine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-erythro-Eritadenine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-erythro-Eritadenine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-erythro-Eritadenine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-erythro-Eritadenine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-erythro-Eritadenine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-erythro-Eritadenine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-erythro-Eritadenine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-erythro-Eritadenine GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-erythro-Eritadenine GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-erythro-Eritadenine GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-erythro-Eritadenine GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-erythro-Eritadenine GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-erythro-Eritadenine GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-erythro-Eritadenine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-erythro-Eritadenine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-erythro-Eritadenine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	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 - D-erythro-Eritadenine 10V, Positive-QTOF	splash10-0f79-0090000000-e690b283a4a756df9493	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-erythro-Eritadenine 20V, Positive-QTOF	splash10-000i-0970000000-55e0ea2279f0ffad12c3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-erythro-Eritadenine 40V, Positive-QTOF	splash10-000i-2900000000-4ecf3a4a52ab72994a0d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-erythro-Eritadenine 10V, Positive-QTOF	splash10-0f79-0090000000-e690b283a4a756df9493	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-erythro-Eritadenine 20V, Positive-QTOF	splash10-000i-0970000000-55e0ea2279f0ffad12c3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-erythro-Eritadenine 40V, Positive-QTOF	splash10-000i-2900000000-4ecf3a4a52ab72994a0d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-erythro-Eritadenine 10V, Negative-QTOF	splash10-0pc0-1290000000-bcd7490171b5d0dda8f5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-erythro-Eritadenine 20V, Negative-QTOF	splash10-001i-0910000000-f520c1fe16b14283763d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-erythro-Eritadenine 40V, Negative-QTOF	splash10-001i-2900000000-3638fda929f585333aea	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-erythro-Eritadenine 10V, Negative-QTOF	splash10-0pc0-1290000000-bcd7490171b5d0dda8f5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-erythro-Eritadenine 20V, Negative-QTOF	splash10-001i-0910000000-f520c1fe16b14283763d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-erythro-Eritadenine 40V, Negative-QTOF	splash10-001i-2900000000-3638fda929f585333aea	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-erythro-Eritadenine 10V, Positive-QTOF	splash10-0udr-0290000000-76f9de49e8841c6d21a3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-erythro-Eritadenine 20V, Positive-QTOF	splash10-000i-0920000000-065d4dc261588f033329	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-erythro-Eritadenine 40V, Positive-QTOF	splash10-0670-1900000000-23362574b86ff2a97ecd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-erythro-Eritadenine 10V, Negative-QTOF	splash10-001i-0900000000-8af7c8a747bd9307eaca	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-erythro-Eritadenine 20V, Negative-QTOF	splash10-001i-0900000000-e8f5c98058bbcbca9952	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-erythro-Eritadenine 40V, Negative-QTOF	splash10-053r-1900000000-283c42d76e8fa4bffc13	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB001137

KNApSAcK ID

C00051233

Chemspider ID

2830

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2933

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1811991

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. Adenosylhomocysteinase

General function:: Involved in adenosylhomocysteinase activity
Specific function:: Adenosylhomocysteine is a competitive inhibitor of S-adenosyl-L-methionine-dependent methyl transferase reactions; therefore adenosylhomocysteinase may play a key role in the control of methylations via regulation of the intracellular concentration of adenosylhomocysteine.
Gene Name:: AHCY
Uniprot ID:: P23526
Molecular weight:: 47715.715

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]

Showing metabocard for D-erythro-Eritadenine (HMDB0029895)

MOL for HMDB0029895 (D-erythro-Eritadenine)

3D MOL for HMDB0029895 (D-erythro-Eritadenine)

3D SDF for HMDB0029895 (D-erythro-Eritadenine)

3D-SDF for HMDB0029895 (D-erythro-Eritadenine)

PDB for HMDB0029895 (D-erythro-Eritadenine)

3D PDB for HMDB0029895 (D-erythro-Eritadenine)

SMILES for HMDB0029895 (D-erythro-Eritadenine)

INCHI for HMDB0029895 (D-erythro-Eritadenine)

Structure for HMDB0029895 (D-erythro-Eritadenine)

3D Structure for HMDB0029895 (D-erythro-Eritadenine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

References