MiMeDB: Showing metabocard for 6-isopentenyladenine (MMDBc0005743)

Not Available

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 23:14:11 UTC

Update Date

2024-10-13 10:40:55 UTC

Metabolite ID

MMDBc0005743

Metabolite Identification

Common Name

6-isopentenyladenine

Description

N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine, also known as N6-(delta2-isopentenyl)-adenine or isopentenyl adenine, belongs to the class of organic compounds known as 6-alkylaminopurines. 6-alkylaminopurines are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine exists in all living organisms, ranging from bacteria to humans. N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine has been detected, but not quantified in, several different foods, such as tea leaf willows (Salix pulchra), kiwis (Actinidia chinensis), sorrels (Rumex acetosa), black walnuts (Juglans nigra), and chicories (Cichorium intybus). This could make N-(3-methylbut-2-en-1-yl)-9H-purin-6-amine a potential biomarker for the consumption of these foods. N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine.

Structure

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

HMDB0245646
     RDKit          3D
N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine
 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.1486    1.3923    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166   -0.0915   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4548   -0.8471    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244   -0.7103   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499   -0.0168   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333   -0.4846    0.0567 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360    0.0689   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841    1.0222   -1.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835    1.5830   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905    1.1588   -0.4021 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8022    0.1941    0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6174   -0.3970    1.4378 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462   -1.3061    2.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6738   -1.2860    1.7158 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599   -0.3762    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743    1.7917    0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877    1.8645   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178    1.6412    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9480   -0.5137    1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995   -0.7738   -0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300   -1.9253    0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342   -1.7856   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111    1.0772   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -0.2658   -1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448   -1.2172    0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684    2.3569   -1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6341   -0.2037    1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3121   -1.9504    2.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  7  1  0
 15 11  2  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  9 26  1  0
 12 27  1  0
 13 28  1  0
M  END

8145607
  Mrv1652303082008162D          

 15 16  0  0  0  0            999 V2000
   11.1382   -8.1313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1344   -9.4708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6246   -9.6411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9094   -8.3886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6208   -7.1512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3436   -8.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3436   -9.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6246   -7.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6188   -8.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9094   -9.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9094   -6.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1943   -7.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4828   -6.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7714   -7.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4828   -5.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  2  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0005743

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)=CCNC1=NC=NC2=C1N=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)

> <INCHI_KEY>
HYVABZIGRDEKCD-UHFFFAOYSA-N

> <FORMULA>
C10H13N5

> <MOLECULAR_WEIGHT>
203.2437

> <EXACT_MASS>
203.117095441

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.096179271235663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-methylbut-2-en-1-yl)-9H-purin-6-amine

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.1319374409999998

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.70336285531875

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.866035595944933

> <JCHEM_PKA_STRONGEST_BASIC>
4.031281193923911

> <JCHEM_POLAR_SURFACE_AREA>
66.49000000000001

> <JCHEM_REFRACTIVITY>
61.21089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ipade

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245646
     RDKit          3D
N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine
 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.1486    1.3923    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166   -0.0915   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4548   -0.8471    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244   -0.7103   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499   -0.0168   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333   -0.4846    0.0567 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360    0.0689   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841    1.0222   -1.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835    1.5830   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905    1.1588   -0.4021 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8022    0.1941    0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6174   -0.3970    1.4378 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462   -1.3061    2.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6738   -1.2860    1.7158 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599   -0.3762    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743    1.7917    0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877    1.8645   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178    1.6412    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9480   -0.5137    1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995   -0.7738   -0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300   -1.9253    0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342   -1.7856   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111    1.0772   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -0.2658   -1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448   -1.2172    0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684    2.3569   -1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6341   -0.2037    1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3121   -1.9504    2.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  7  1  0
 15 11  2  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  9 26  1  0
 12 27  1  0
 13 28  1  0
M  END

HEADER    PROTEIN                                 08-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 8145607                                           
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-MAR-20         0                                  
HETATM    1  N   UNK     0      20.791 -15.178   0.000  0.00  0.00           N+0
HETATM    2  N   UNK     0      20.784 -17.679   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0      17.966 -17.997   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      16.631 -15.659   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      17.959 -13.349   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      19.308 -15.659   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.308 -17.213   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.966 -14.889   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.688 -16.443   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.631 -17.213   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.631 -12.586   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.296 -13.349   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.968 -12.586   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.640 -13.349   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.968 -11.046   0.000  0.00  0.00           C+0
CONECT    1    6    9                                                       
CONECT    2    7    9                                                       
CONECT    3    7   10                                                       
CONECT    4    8   10                                                       
CONECT    5    8   11                                                       
CONECT    6    1    7    8                                                  
CONECT    7    2    3    6                                                  
CONECT    8    4    5    6                                                  
CONECT    9    1    2                                                       
CONECT   10    3    4                                                       
CONECT   11    5   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0245646
HETATM    1  C1  UNL     1      -3.149   1.392   0.046  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.217  -0.091  -0.104  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.455  -0.847   0.176  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.124  -0.710  -0.499  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.850  -0.017  -0.797  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.233  -0.485   0.057  1.00  0.00           N  
HETATM    7  C6  UNL     1       1.536   0.069  -0.085  1.00  0.00           C  
HETATM    8  N2  UNL     1       1.784   1.022  -1.000  1.00  0.00           N  
HETATM    9  C7  UNL     1       2.984   1.583  -1.185  1.00  0.00           C  
HETATM   10  N3  UNL     1       3.991   1.159  -0.402  1.00  0.00           N  
HETATM   11  C8  UNL     1       3.802   0.194   0.545  1.00  0.00           C  
HETATM   12  N4  UNL     1       4.617  -0.397   1.438  1.00  0.00           N  
HETATM   13  C9  UNL     1       3.946  -1.306   2.164  1.00  0.00           C  
HETATM   14  N5  UNL     1       2.674  -1.286   1.716  1.00  0.00           N  
HETATM   15  C10 UNL     1       2.560  -0.376   0.725  1.00  0.00           C  
HETATM   16  H1  UNL     1      -4.174   1.792   0.294  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.788   1.864  -0.897  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.518   1.641   0.913  1.00  0.00           H  
HETATM   19  H4  UNL     1      -4.948  -0.514   1.129  1.00  0.00           H  
HETATM   20  H5  UNL     1      -5.200  -0.774  -0.666  1.00  0.00           H  
HETATM   21  H6  UNL     1      -4.230  -1.925   0.289  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.134  -1.786  -0.620  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.911   1.077  -0.728  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.589  -0.266  -1.857  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.045  -1.217   0.761  1.00  0.00           H  
HETATM   26  H11 UNL     1       3.168   2.357  -1.933  1.00  0.00           H  
HETATM   27  H12 UNL     1       5.634  -0.204   1.577  1.00  0.00           H  
HETATM   28  H13 UNL     1       4.312  -1.950   2.962  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    4    4
CONECT    3   19   20   21
CONECT    4    5   22
CONECT    5    6   23   24
CONECT    6    7   25
CONECT    7    8    8   15
CONECT    8    9
CONECT    9   10   10   26
CONECT   10   11
CONECT   11   12   15   15
CONECT   12   13   27
CONECT   13   14   14   28
CONECT   14   15
END

HMDB0245646
     RDKit          3D
N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine
 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.1486    1.3923    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166   -0.0915   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4548   -0.8471    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244   -0.7103   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499   -0.0168   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333   -0.4846    0.0567 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360    0.0689   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841    1.0222   -1.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835    1.5830   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905    1.1588   -0.4021 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8022    0.1941    0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6174   -0.3970    1.4378 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462   -1.3061    2.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6738   -1.2860    1.7158 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599   -0.3762    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743    1.7917    0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877    1.8645   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178    1.6412    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9480   -0.5137    1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995   -0.7738   -0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300   -1.9253    0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342   -1.7856   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111    1.0772   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -0.2658   -1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448   -1.2172    0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684    2.3569   -1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6341   -0.2037    1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3121   -1.9504    2.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  7  1  0
 15 11  2  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  9 26  1  0
 12 27  1  0
 13 28  1  0
M  END

Synonyms

Value	Source
(3-Methyl-but-2-enyl)-(7(9)H-purin-6-yl)-amine	ChEBI
6-(3-Methyl-2-buten-1-ylamino)purine	ChEBI
6-(gamma,gamma-Dimethylallylamino)purine	ChEBI
iP	ChEBI
Isopentenyl adenine	ChEBI
Isopentenyladenine	ChEBI
N6-(3-Methylbut-2-enyl)adenine	ChEBI
N6-(delta2-Isopentenyl)-adenine	ChEBI
N6-(delta2-Isopentenyl)adenine	ChEBI
N(6)-(Delta2-Isopentenyl)adenine	ChEBI
N6-Dimethylallyladenine	ChEBI
N6-Isopentenyladenine	ChEBI
N6-Prenyladenine	Kegg
6-(g,g-Dimethylallylamino)purine	Generator
6-(Γ,γ-dimethylallylamino)purine	Generator
N6-(Δ2-isopentenyl)-adenine	Generator
N6-(Δ2-isopentenyl)adenine	Generator
N(6)-(Δ2-isopentenyl)adenine	Generator
I6ade	HMDB
IPADE	HMDB
Dimethylallyladenine	HMDB
N(6)-(delta(2)-Isopentenyl)adenine	HMDB
6-(3-Methyl-2-butenylamino)purine	HMDB

Molecular Formula

C₁₀H₁₃N₅

Average Mass

203.2437

Monoisotopic Mass

203.117095441

IUPAC Name

N-(3-methylbut-2-en-1-yl)-9H-purin-6-amine

Traditional Name

ipade

CAS Registry Number

Not Available

SMILES

CC(C)=CCNC1=NC=NC2=C1N=CN2

InChI Identifier

InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)

InChI Key

HYVABZIGRDEKCD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-alkylaminopurines. 6-Alkylaminopurines are compounds that contain an alkylamine group attached at the 6-position of a purine. 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-alkylaminopurines

Alternative Parents

Substituents

6-alkylaminopurine
Aminopyrimidine
Secondary aliphatic/aromatic amine
Pyrimidine
Imidolactam
Azole
Imidazole
Heteroaromatic compound
Secondary amine
Azacycle
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

6-isopentenylaminopurine (CHEBI:17660 )
Cytokinins (C04083 )
a small molecule (CPD-4209 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.087 g/L	ALOGPS
logP	1.2	ALOGPS
logP	1.13	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.87	ChemAxon
pKa (Strongest Basic)	4.03	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.49 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	61.21 m³·mol⁻¹	ChemAxon
Polarizability	22.1 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-002o-4910000000-c0443c0e52b9b568bf76	2021-09-24	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , negative	splash10-0f89-0940000000-647c7bad60abd8c5200d	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0f7a-0930000000-71d696ea4d0fd26860fb	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-01p9-0930000000-c150db9f90f6fb228a14	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-000i-2900000000-db3ee982b94510d5c9cc	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-000i-1910000000-b662ad480af1322298fe	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00kr-9700000000-966f2595a6cb4b099609	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9400000000-9f71d189adee1ca9d3b5	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 61V, Positive	splash10-000i-1900000000-c6638ed1d657e43ef431	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0pbc-8940000000-0bf35048a58c6e734721	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-000l-9000000000-97bb4ab2609341caeaff	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0f79-1930000000-b74d90c2f16de75e2438	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-001i-0900000000-91b891786d61bfe57610	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-000x-3900000000-748f971632445567639c	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0f89-0940000000-db045e30918372bf1413	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00kr-4900000000-ab4b199d41f808258162	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 27V, Positive	splash10-01p9-0930000000-642aeae4224cb09ec40a	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0f7a-0930000000-888e02412194b209b9a7	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1920000000-f5365a1c05ba1bc3d323	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-000i-1910000000-c9eea78a2c5314bbf49b	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-2390000000-3836a99c24cf8a32a69f	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014r-8930000000-b5f45607210c4529b37b	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9600000000-04ea55775df4e9dc08a0	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0290000000-a07f283f03f89bd215d4	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f89-4930000000-f1bfaf5db7fc3ce06347	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0api-4900000000-39e48d932cfd8df582e4	2015-05-27	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Actinobacteria	2	Human ; Human feces; Human saliva; Human urine; Human mucosa; Human supragingival plaque; Human sputum; Human subgingival plaque	Metabolic reconstruction
nah	8		Metabolic reconstruction
Eukaryota	nah	1	Human feces	Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Metabolic reconstruction
Bacteria	Proteobacteria	1		Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Animal		Haliotis	FooDB	Manually Annotated
Animal		Strombidae	FooDB	Manually Annotated
Animal		Clupea harengus harengus	FooDB	Manually Annotated
Animal		Undaria pinnatifida	FooDB	Manually Annotated
Animal		Peprilus triacanthus	FooDB	Manually Annotated
Animal		Rhodophyta	FooDB	Manually Annotated
Animal		Myoxocephalus	FooDB	Manually Annotated
Animal		Eucheuma	FooDB	Manually Annotated
Animal		Saccharina japonica	FooDB	Manually Annotated
Animal		Spirulina	FooDB	Manually Annotated
Animal		Lota lota	FooDB	Manually Annotated
Animal		Porphyra umbilicalis	FooDB	Manually Annotated
Animal		Chondrus crispus	FooDB	Manually Annotated
Animal		Laminaria	FooDB	Manually Annotated
Plant		Beta vulgaris var. rubra	FooDB	Manually Annotated
Plant		Castanea mollissima	FooDB	Manually Annotated
Plant		Lepidium sativum	FooDB	Manually Annotated
Plant		Morus	FooDB	Manually Annotated
Plant		Vitis labrusca	FooDB	Manually Annotated
Plant		Phytolacca americana	FooDB	Manually Annotated
Plant		Grifola frondosa	FooDB	Manually Annotated
Plant		Helianthus tuberosus	FooDB	Manually Annotated
Plant		Tetragonia tetragonioides	FooDB	Manually Annotated
Plant		Artemisia vulgaris	FooDB	Manually Annotated
Plant		Cucumis metuliferus	FooDB	Manually Annotated
Plant		Myrica	FooDB	Manually Annotated
Plant		Nephelium lappaceum	FooDB	Manually Annotated
Plant		Castanea crenata	FooDB	Manually Annotated
Plant			FooDB	Manually Annotated
Plant		Corylus avellana	FooDB	Manually Annotated
Plant		Litchi chinensis	FooDB	Manually Annotated
Plant		Juglans regia	FooDB	Manually Annotated
Plant		Quercus	FooDB	Manually Annotated
Plant		Vaccinium angustifolium	FooDB	Manually Annotated
Plant		Trigonella foenum-graecum	FooDB	Manually Annotated
Plant		Malpighia emarginata	FooDB	Manually Annotated
Plant		Physalis	FooDB	Manually Annotated
Plant		Brassica oleracea var. sabauda	FooDB	Manually Annotated
Plant		Thelesperma	FooDB	Manually Annotated
Plant		Brassica napus	FooDB	Manually Annotated
Plant		Levisticum officinale	FooDB	Manually Annotated
Plant		Asparagus officinalis	FooDB	Manually Annotated
Plant		Chamerion angustifolium	FooDB	Manually Annotated
Plant		Vaccinium elliottii	FooDB	Manually Annotated
Plant		Matricaria recutita	FooDB	Manually Annotated
Plant		Artemisia dracunculus	FooDB	Manually Annotated
Plant		Citrus aurantiifolia	FooDB	Manually Annotated
Plant		Ziziphus zizyphus	FooDB	Manually Annotated
Plant		Lactuca sativa	FooDB	Manually Annotated
Plant		Dimocarpus longan	FooDB	Manually Annotated
Plant		Eragrostis tef	FooDB	Manually Annotated
Plant		Salvia hispanica	FooDB	Manually Annotated
Plant		Pistacia vera	FooDB	Manually Annotated
Plant		Cynara cardunculus	FooDB	Manually Annotated
Plant		Vitellaria paradoxa	FooDB	Manually Annotated
Plant		Pangium edule	FooDB	Manually Annotated
Plant		Malus pumila	FooDB	Manually Annotated
Plant		Allium	FooDB	Manually Annotated
Plant		Brassica oleracea var. viridis	FooDB	Manually Annotated
Plant		Punica granatum	FooDB	Manually Annotated
Plant		Agave	FooDB	Manually Annotated
Plant		Hedysarum alpinum	FooDB	Manually Annotated
Plant		Diospyros	FooDB	Manually Annotated
Plant		Vigna aconitifolia	FooDB	Manually Annotated
Plant		Amaranthus	FooDB	Manually Annotated
Plant		Gossypium	FooDB	Manually Annotated
Plant			FooDB	Manually Annotated
Plant		Mammea americana	FooDB	Manually Annotated
Plant		Brassica alboglabra	FooDB	Manually Annotated
Plant		Apium graveolens var. dulce	FooDB	Manually Annotated
Plant		Annona squamosa	FooDB	Manually Annotated
Plant		Vitis	FooDB	Manually Annotated
Plant		Xanthosoma sagittifolium	FooDB	Manually Annotated
Plant		Basella alba	FooDB	Manually Annotated
Plant		Capsicum baccatum var. baccatum	FooDB	Manually Annotated
Plant		Citrus latifolia	FooDB	Manually Annotated
Plant		Cucumis sativus	FooDB	Manually Annotated
Plant		Carya illinoinensis	FooDB	Manually Annotated
Plant		Byrsonima crassifolia	FooDB	Manually Annotated
Plant		Capsicum pubescens	FooDB	Manually Annotated
Plant		Ribes rubrum	FooDB	Manually Annotated
Plant		Crateva religiosa	FooDB	Manually Annotated
Plant		Vitis aestivalis	FooDB	Manually Annotated
Plant		Cinnamomum aromaticum	FooDB	Manually Annotated
Plant		Eugenia javanica	FooDB	Manually Annotated
Plant			FooDB	Manually Annotated
Plant		Mentha arvensis	FooDB	Manually Annotated
Plant		Brassica rapa var. chinensis	FooDB	Manually Annotated
Plant		Vaccinium stamineum	FooDB	Manually Annotated
Plant		Pastinaca sativa	FooDB	Manually Annotated
Plant		Portulaca oleracea	FooDB	Manually Annotated
Plant		Ipomoea batatas	FooDB	Manually Annotated
Plant		Solanum lycopersicum var. cerasiforme	FooDB	Manually Annotated
Plant		Cucurbita maxima	FooDB	Manually Annotated
Plant		Chenopodium album	FooDB	Manually Annotated
Plant		Psophocarpus tetragonolobus	FooDB	Manually Annotated
Plant		Daucus carota	FooDB	24285751
Plant		Allium ampeloprasum	FooDB	Manually Annotated
Plant		Brassica oleracea	FooDB	Manually Annotated
Plant		Sechium edule	FooDB	Manually Annotated
Plant		Grataegosorbus mitschurinii	FooDB	Manually Annotated
Plant		Lactuca sativa l. var. longifolia	FooDB	Manually Annotated
Plant		Origanum x majoricum	FooDB	Manually Annotated
Plant		Diospyros virginiana	FooDB	Manually Annotated
Plant		Rubus x loganobaccus	FooDB	Manually Annotated
Plant		Tragopogon porrifolius	FooDB	Manually Annotated
Plant	Tuber	Solanum tuberosum	FooDB	DUKE
Plant		Taraxacum officinale	FooDB	Manually Annotated
Plant		Rumex	FooDB	Manually Annotated
Plant		Allium ascalonicum	FooDB	Manually Annotated
Plant		Curcuma longa	FooDB	Manually Annotated
Plant		Rubus chamaemorus	FooDB	Manually Annotated
Plant		Elettaria cardamomum	FooDB	Manually Annotated
Plant		Amelanchier alnifolia	FooDB	Manually Annotated
Plant		Citrullus lanatus var. fistulosus	FooDB	Manually Annotated
Plant		Ananas comosus	FooDB	Manually Annotated
Plant		Persea americana	FooDB	Manually Annotated
Plant		Eugenia uniflora	FooDB	Manually Annotated
Plant		Annona reticulata	FooDB	Manually Annotated
Plant		Sesbania bispinosa	FooDB	Manually Annotated
Plant		Chenopodium quinoa	FooDB	Manually Annotated
Plant		Brassica oleracea var. botrytis	FooDB	Manually Annotated
Plant		Ribes x nidigrolaria	FooDB	Manually Annotated
Plant		Garcinia mangostana	FooDB	Manually Annotated
Plant		Cucumis melo	FooDB	Manually Annotated
Plant		Lathyrus sativus	FooDB	Manually Annotated
Plant		Dioscorea pentaphylla	FooDB	Manually Annotated
Plant		Allium tuberosum	FooDB	Manually Annotated
Plant		Corchorus olitorius	FooDB	Manually Annotated
Plant		Juglans nigra	FooDB	Manually Annotated
Plant		Pisum sativum	FooDB	24285751
Plant		Mangifera indica	FooDB	24285751
Plant		Cinnamomum verum	FooDB	Manually Annotated
Plant		Gaylussacia baccata	FooDB	Manually Annotated
Plant		Glycine max	FooDB	Manually Annotated
Plant		Petasites japonicus	FooDB	Manually Annotated
Plant		Prunus tomentosa	FooDB	Manually Annotated
Plant		Mentha x piperita	FooDB	Manually Annotated
Plant		Ocimum basilicum	FooDB	Manually Annotated
Plant		Maranta arundinacea	FooDB	Manually Annotated
Plant		Matteuccia struthiopteris	FooDB	Manually Annotated
Plant		Cucurbita moschata	FooDB	Manually Annotated
Plant		Macadamia	FooDB	Manually Annotated
Plant		Tilia	FooDB	Manually Annotated
Plant		Citrus limon	FooDB	Manually Annotated
Plant		Vaccinium myrtilloides	FooDB	Manually Annotated
Plant		Capsicum annuum var. annuum	FooDB	Manually Annotated
Plant		Apium graveolens var. rapaceum	FooDB	Manually Annotated
Plant		Papaver	FooDB	Manually Annotated
Plant		Rosa	FooDB	Manually Annotated
Plant		Brassica oleracea var. conica	FooDB	Manually Annotated
Plant		Nelumbo	FooDB	Manually Annotated
Plant		Sesamum orientale	FooDB	Manually Annotated
Plant		Annona cherimola	FooDB	Manually Annotated
Plant		Brassica rapa var. pekinensis	FooDB	Manually Annotated
Plant		Lippia graveolens	FooDB	Manually Annotated
Plant		Brassica rapa	FooDB	Manually Annotated
Plant		Prunus	FooDB	Manually Annotated
Plant		Capparis spinosa	FooDB	Manually Annotated
Plant		Citrus sinensis	FooDB	Manually Annotated
Plant		Lens culinaris	FooDB	Manually Annotated
Plant		Vaccinium deliciosum	FooDB	Manually Annotated
Plant		Phaseolus lunatus	FooDB	Manually Annotated
Plant		Artocarpus heterophyllus	FooDB	Manually Annotated
Plant		Prunus virginiana	FooDB	Manually Annotated
Plant		Musa acuminata	FooDB	Manually Annotated
Plant		Citrullus lanatus	FooDB	Manually Annotated
Plant		Linum usitatissimum	FooDB	Manually Annotated
Plant		Macadamia tetraphylla	FooDB	Manually Annotated
Plant		Vigna unguiculata ssp. unguiculata	FooDB	Manually Annotated
Plant		Vigna mungo	FooDB	24285751
Plant		Phyllostachys edulis	FooDB	Manually Annotated
Plant		Lagenaria siceraria	FooDB	Manually Annotated
Plant		Prunus domestica	FooDB	Manually Annotated
Plant		Prunus armeniaca	FooDB	Manually Annotated
Plant		Carum carvi	FooDB	Manually Annotated
Plant		Allium schoenoprasum	FooDB	Manually Annotated
Plant		Carissa macrocarpa	FooDB	Manually Annotated
Plant		Citrus reticulata	FooDB	Manually Annotated
Plant		Satureja hortensis	FooDB	Manually Annotated
Plant		Averrhoa carambola	FooDB	Manually Annotated
Plant		Brassica rapa var. rapa	FooDB	Manually Annotated
Plant		Sorbus aucuparia	FooDB	Manually Annotated
Plant		Anethum graveolens	FooDB	Manually Annotated
Plant		Coriandrum sativum	FooDB	Manually Annotated
Plant		Nelumbo nucifera	FooDB	Manually Annotated
Plant		Bertholletia excelsa	FooDB	Manually Annotated
Plant		Brassica oleracea var. costata	FooDB	Manually Annotated
Plant		Panax	FooDB	Manually Annotated
Plant		Ceratonia siliqua	FooDB	Manually Annotated
Plant		Cymbopogon citratus	FooDB	Manually Annotated
Plant		Luffa aegyptiaca	FooDB	Manually Annotated
Plant		Rubus occidentalis	FooDB	Manually Annotated
Plant		Vigna umbellata	FooDB	Manually Annotated
Plant		Anacardium occidentale	FooDB	Manually Annotated
Plant		Carthamus tinctorius	FooDB	Manually Annotated
Plant		Cicer arietinum	FooDB	Manually Annotated
Plant		Allium fistulosum	FooDB	Manually Annotated
Plant		Capsicum	FooDB	Manually Annotated
Plant		Lupinus	FooDB	Manually Annotated
Plant		Tilia cordata	FooDB	Manually Annotated
Plant		Vaccinium alaskaense	FooDB	Manually Annotated
Plant		Prunus persica var. nucipersica	FooDB	Manually Annotated
Plant		Camellia sinensis	FooDB	Manually Annotated
Plant		Durio zibethinus	FooDB	Manually Annotated
Plant		Eriobotrya japonica	FooDB	Manually Annotated
Plant		Brassica napus var. pabularia	FooDB	Manually Annotated
Plant		Ribes glandulosum	FooDB	Manually Annotated
Plant		Oenothera biennis	FooDB	Manually Annotated
Plant		Diospyros kaki	FooDB	Manually Annotated
Plant		Verbena officinalis	FooDB	Manually Annotated
Plant		Virola surinamensis	FooDB	Manually Annotated
Plant		Vaccinium oxycoccos	FooDB	Manually Annotated
Plant		Theobroma cacao	FooDB	Manually Annotated
Plant		Phaseolus vulgaris	FooDB	Manually Annotated
Plant		Rumex acetosa	FooDB	Manually Annotated
Plant		Pimpinella anisum	FooDB	24285751
Plant		Vaccinium parvifolium	FooDB	Manually Annotated
Plant		Syzygium aromaticum	FooDB	Manually Annotated
Plant		Aloysia triphylla	FooDB	Manually Annotated
Plant		Pyrus pyrifolia	FooDB	Manually Annotated
Plant		Vaccinium myrtillus	FooDB	Manually Annotated
Plant		Capsicum chinense	FooDB	Manually Annotated
Plant		Brassica oleracea var. capitata	FooDB	Manually Annotated
Plant		Vicia faba	FooDB	Manually Annotated
Plant		Vaccinium reticulatum	FooDB	Manually Annotated
Plant		Solanum quitoense	FooDB	Manually Annotated
Plant		Ginkgo biloba	FooDB	Manually Annotated
Plant		Theobroma grandiflorum	FooDB	Manually Annotated
Plant		Satureja montana	FooDB	Manually Annotated
Plant		Vigna unguiculata ssp. cylindrica	FooDB	Manually Annotated
Plant		Flammulina velutipes	FooDB	Manually Annotated
Plant			FooDB	Manually Annotated
Plant		Beta vulgaris	FooDB	24285751
Plant		Citrus japonica	FooDB	Manually Annotated
Plant		Prunus avium	FooDB	Manually Annotated
Plant		Perideridia oregana	FooDB	Manually Annotated
Plant		Vaccinium arboreum	FooDB	Manually Annotated
Plant		Pouteria sapota	FooDB	Manually Annotated
Plant		Wasabia japonica	FooDB	Manually Annotated
Plant		Origanum onites	FooDB	Manually Annotated
Plant		Piper nigrum	FooDB	Manually Annotated
Plant		Capsicum annuum	FooDB	Manually Annotated
Plant		Origanum vulgare	FooDB	Manually Annotated
Plant		Viburnum edule	FooDB	Manually Annotated
Plant		Dioscorea	FooDB	Manually Annotated
Plant		Brassica oleracea var. italica	FooDB	Manually Annotated
Plant		Vaccinium uliginosum	FooDB	Manually Annotated
Plant		Momordica charantia	FooDB	Manually Annotated
Plant		Rubus ursinus x idaeus	FooDB	Manually Annotated
Plant		Pleurotus ostreatus	FooDB	Manually Annotated
Plant		Cirsium	FooDB	Manually Annotated
Plant		Solanum melongena	FooDB	Manually Annotated
Plant		Raphanus sativus var. sativus	FooDB	Manually Annotated
Plant		Prunus persica var. persica	FooDB	Manually Annotated
Plant		Opuntia	FooDB	Manually Annotated
Plant		Colocasia esculenta	FooDB	Manually Annotated
Plant		Anthriscus cerefolium	FooDB	Manually Annotated
Plant		Nuphar lutea	FooDB	Manually Annotated
Plant		Myristica fragrans	FooDB	Manually Annotated
Plant		Pachyrhizus erosus	FooDB	Manually Annotated
Plant		Lupinus albus	FooDB	Manually Annotated
Plant		Cichorium endivia	FooDB	Manually Annotated
Plant		Apium graveolens	FooDB	Manually Annotated
Plant		Elaeis	FooDB	Manually Annotated
Plant		Ribes uva-crispa	FooDB	Manually Annotated
Plant		Raphanus sativus var. niger	FooDB	Manually Annotated
Plant		Feijoa sellowiana	FooDB	Manually Annotated
Plant		Dysphania ambrosioides	FooDB	Manually Annotated
Plant		Cinnamomum	FooDB	Manually Annotated
Plant		Photinia melanocarpa	FooDB	Manually Annotated
Plant		Salvia officinalis	FooDB	Manually Annotated
Plant		Rheum rhabarbarum	FooDB	Manually Annotated
Plant		Vaccinium	FooDB	Manually Annotated
Plant		Lablab purpureus	FooDB	Manually Annotated
Plant		Crocus sativus	FooDB	Manually Annotated
Plant		Citrus maxima	FooDB	Manually Annotated
Plant		Syzygium jambos	FooDB	Manually Annotated
Plant		Salix pulchra	FooDB	Manually Annotated
Plant		Castanea sativa	FooDB	Manually Annotated
Plant		Cydonia oblonga	FooDB	Manually Annotated
Plant		Annona muricata	FooDB	Manually Annotated
Plant		Fagus	FooDB	Manually Annotated
Plant		Cucurbita	FooDB	Manually Annotated
Plant		Opuntia cochenillifera	FooDB	Manually Annotated
Plant		Vaccinium ovatum	FooDB	Manually Annotated
Plant		Cichorium intybus	FooDB	24285751
Plant		Cocos nucifera	FooDB	Manually Annotated
Plant		Thymus pulegioides	FooDB	Manually Annotated
Plant		Phaseolus coccineus	FooDB	Manually Annotated
Plant		Mespilus germanica	FooDB	Manually Annotated
Plant		Tamarindus indica	FooDB	Manually Annotated
Plant		Brassica rapa var. perviridis	FooDB	Manually Annotated
Plant	Resin, exudate, sap	Vitis vinifera	FooDB	DUKE
Plant		Cucurbita pepo var. cylindrica	FooDB	Manually Annotated
Plant		Mentha aquatica	FooDB	Manually Annotated
Plant		Salvia elegans	FooDB	Manually Annotated
Plant		Mentha	FooDB	Manually Annotated
Plant		Sagittaria latifolia	FooDB	Manually Annotated
Plant		Olea europaea	FooDB	Manually Annotated
Plant		Sambucus	FooDB	Manually Annotated
Plant		Pinus	FooDB	Manually Annotated
Plant		Psidium guajava	FooDB	Manually Annotated
Plant		Syzygium cumini	FooDB	Manually Annotated
Plant		Daucus carota ssp. sativus	FooDB	24285751
Plant		Tilia tomentosa	FooDB	Manually Annotated
Plant		Typha angustifolia	FooDB	Manually Annotated
Plant		Cichorium intybus var. foliosum	FooDB	Manually Annotated
Plant		Empetrum nigrum	FooDB	Manually Annotated
Plant		Myrica rubra	FooDB	Manually Annotated
Plant		Valerianella locusta	FooDB	Manually Annotated
Plant		Vaccinium vitis-idaea	FooDB	Manually Annotated
Plant		Vaccinium angustifolium x vaccinium corymbosum	FooDB	Manually Annotated
Plant		Sisymbrium	FooDB	Manually Annotated
Plant		Vanilla	FooDB	Manually Annotated
Plant		Carya	FooDB	Manually Annotated
Plant		Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	Manually Annotated
Plant		Physalis philadelphica var. immaculata	FooDB	Manually Annotated
Plant		Hyssopus officinalis	FooDB	Manually Annotated
Plant		Borago officinalis	FooDB	Manually Annotated
Plant		Raphanus sativus	FooDB	Manually Annotated
Plant		Prunus dulcis	FooDB	Manually Annotated
Plant		Manihot esculenta	FooDB	Manually Annotated
Plant		Beta vulgaris ssp. cicla	FooDB	Manually Annotated
Plant		Scorzonera hispanica	FooDB	Manually Annotated
Plant		Vigna radiata	FooDB	Manually Annotated
Plant		Angelica keiskei	FooDB	Manually Annotated
Plant		Vigna unguiculata ssp. sesquipedalis	FooDB	Manually Annotated
Plant		Ipomoea aquatica	FooDB	Manually Annotated
Plant		Musa x paradisiaca	FooDB	Manually Annotated
Plant		Cuminum cyminum	FooDB	Manually Annotated
Plant		Rubus spectabilis	FooDB	Manually Annotated
Plant		Allium sativum	FooDB	Manually Annotated
Plant		Rubus idaeus	FooDB	Manually Annotated
Plant		Arachis hypogaea	FooDB	Manually Annotated
Plant		Cantharellus cibarius	FooDB	Manually Annotated
Plant		Sinapis alba	FooDB	Manually Annotated
Plant		Fragaria x ananassa	FooDB	Manually Annotated
Plant		Pyrus communis	FooDB	Manually Annotated
Plant		Brassica ruvo	FooDB	Manually Annotated
Plant		Apium graveolens var. secalinum	FooDB	Manually Annotated
Plant		Morus nigra	FooDB	Manually Annotated
Plant		Abelmoschus esculentus	FooDB	Manually Annotated
Plant		Moringa oleifera	FooDB	Manually Annotated
Plant		Solanum lycopersicum	FooDB	Manually Annotated
Plant		Pinus edulis	FooDB	Manually Annotated
Plant	Fruit	Solanum lycopersicum var. lycopersicum	FooDB	24285751
Plant		Passiflora edulis	FooDB	Manually Annotated
Plant		Opuntia macrorhiza	FooDB	Manually Annotated
Plant		Vigna angularis	FooDB	Manually Annotated
Plant		Manilkara zapota	FooDB	Manually Annotated
Plant		Cucurbita pepo var. clypeata	FooDB	Manually Annotated
Plant		Mentha spicata	FooDB	Manually Annotated
Plant		Helianthus annuus	FooDB	Manually Annotated
Plant		Allium cepa	FooDB	Manually Annotated
Plant		Corylus	FooDB	Manually Annotated
Plant		Malus	FooDB	Manually Annotated
Plant		Sambucus nigra	FooDB	Manually Annotated
Plant		Juglans	FooDB	Manually Annotated
Plant		Petroselinum crispum	FooDB	Manually Annotated
Plant		Ribes nigrum	FooDB	Manually Annotated
Plant		Zingiber officinale	FooDB	Manually Annotated
Plant		Illicium verum	FooDB	Manually Annotated
Plant		Chamaemelum nobile	FooDB	Manually Annotated
Plant			FooDB	Manually Annotated
Plant		Laurus nobilis	FooDB	Manually Annotated
Plant		Auricularia auricula-judae	FooDB	Manually Annotated
Plant		Attalea speciosa	FooDB	Manually Annotated
Plant		Juglans ailanthifolia	FooDB	Manually Annotated
Plant		Melissa officinalis	FooDB	Manually Annotated
Plant		Hippophae rhamnoides	FooDB	Manually Annotated
Plant		Polygonum alpinum	FooDB	Manually Annotated
Plant		Brassica juncea	FooDB	Manually Annotated
Plant		Pediomelum esculentum	FooDB	Manually Annotated
Plant		Auricularia polytricha	FooDB	Manually Annotated
Plant		Spinacia oleracea	FooDB	Manually Annotated
Plant		Camellia oleifera	FooDB	Manually Annotated
Plant		Vaccinium corymbosum	FooDB	Manually Annotated
Plant		Chrysanthemum coronarium	FooDB	Manually Annotated
Plant		Eleocharis dulcis	FooDB	Manually Annotated
Plant		Thymus vulgaris	FooDB	Manually Annotated
Plant		Actinidia chinensis	FooDB	Manually Annotated
Plant		Carica papaya	FooDB	Manually Annotated
Plant		Pimenta dioica	FooDB	Manually Annotated
Plant		Rubus arcticus	FooDB	Manually Annotated
Plant		Medicago sativa	FooDB	Manually Annotated
Plant		Agaricus bisporus	FooDB	Manually Annotated
Plant		Cajanus cajan	FooDB	Manually Annotated
Plant		Rumex articus	FooDB	Manually Annotated
Plant		Origanum majorana	FooDB	Manually Annotated
Plant		Armoracia rusticana	FooDB	Manually Annotated
Plant		Hibiscus sabdariffa	FooDB	Manually Annotated
Plant		Benincasa hispida	FooDB	Manually Annotated
Plant		Prunus persica	FooDB	Manually Annotated
Plant		Canarium ovatum	FooDB	Manually Annotated
Plant		Ribes aureum var. villosum	FooDB	Manually Annotated
Plant		Cucurbita pepo var. cylindrica	FooDB	Manually Annotated
Plant		Brassica oleracea var. gemmifera	FooDB	Manually Annotated
Plant		Foeniculum vulgare	FooDB	Manually Annotated
Plant		Phoenix dactylifera	FooDB	Manually Annotated
Plant		Vaccinium macrocarpon	FooDB	Manually Annotated
Plant		Arctium lappa	FooDB	Manually Annotated
Plant		Brassica oleracea var. gongylodes	FooDB	Manually Annotated
Plant			FooDB	Manually Annotated
Plant		Juglans cinerea	FooDB	Manually Annotated
Plant		Eruca vesicaria ssp. sativa	FooDB	Manually Annotated
Plant		Prunus cerasus	FooDB	Manually Annotated
Plant		Artocarpus altilis	FooDB	Manually Annotated
Plant		Castanea	FooDB	24285751
Plant		Citrus x paradisi	FooDB	Manually Annotated
Plant		Rosmarinus officinalis	FooDB	Manually Annotated
Plant		Metroxylon sagu	FooDB	Manually Annotated
Plant		Vigna unguiculata	FooDB	Manually Annotated
Plant		Cynara scolymus	FooDB	Manually Annotated
Plant		Cyathea	FooDB	Manually Annotated
Plant		Vitis rotundifolia	FooDB	Manually Annotated
Plant		Brosimum alicastrum	FooDB	Manually Annotated
Plant		Ficus carica	FooDB	Manually Annotated
Plant		Lentinus edodes	FooDB	Manually Annotated
Plant		Psidium cattleianum	FooDB	Manually Annotated

Source Type	Activity	Data Source	Reference
Drugs	Antimicrobial	U.S. Environmental Protection Agency	CompTox
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0245646

DrugBank ID

DB08768

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92180

PDB ID

Not Available

ChEBI ID

17660

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 6-isopentenyladenine (MMDBc0005743)

MOL for #<Metabolite:0x00007fdb584704d8>

3D MOL for #<Metabolite:0x00007fdb584704d8>

3D SDF for #<Metabolite:0x00007fdb584704d8>

3D-SDF for #<Metabolite:0x00007fdb584704d8>

PDB for #<Metabolite:0x00007fdb584704d8>

3D PDB for #<Metabolite:0x00007fdb584704d8>

SMILES for #<Metabolite:0x00007fdb584704d8>

INCHI for #<Metabolite:0x00007fdb584704d8>

Structure for #<Metabolite:0x00007fdb584704d8>

3D Structure for #<Metabolite:0x00007fdb584704d8>