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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:42:13 UTC

Update Date

2022-09-22 17:45:00 UTC

HMDB ID

HMDB0245646

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine

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. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(3-methylbut-2-en-1-yl)-9h-purin-6-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

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>
HMDB0245646

> <DATABASE_NAME>
hmdb

> <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

View in JSmol View Stereo Labels

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

Chemical Formula

C₁₀H₁₃N₅

Average Molecular Weight

203.2437

Monoisotopic Molecular Weight

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 )

Ontology

Not Available

Exogenous (HMDB: None)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Cytokinins Degradation (PathBank: SMP0012058)

Role

Not Available

Physical Properties

State

Not Available

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
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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	141.688	30932474
DeepCCS	[M-H]-	139.324	30932474
DeepCCS	[M-2H]-	174.625	30932474
DeepCCS	[M+Na]+	149.99	30932474
AllCCS	[M+H]+	146.0	32859911
AllCCS	[M+H-H2O]+	141.9	32859911
AllCCS	[M+NH4]+	149.7	32859911
AllCCS	[M+Na]+	150.8	32859911
AllCCS	[M-H]-	148.2	32859911
AllCCS	[M+Na-2H]-	148.5	32859911
AllCCS	[M+HCOO]-	148.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.0757 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.7 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1228.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	234.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	91.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	149.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	53.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	303.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	285.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	88.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	615.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	273.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	676.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	180.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	206.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	298.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	186.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	19.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine	CC(C)=CCNC1=NC=NC2=C1N=CN2	2619.1	Standard polar	33892256
N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine	CC(C)=CCNC1=NC=NC2=C1N=CN2	2085.2	Standard non polar	33892256
N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine	CC(C)=CCNC1=NC=NC2=C1N=CN2	2214.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine,1TMS,isomer #1	CC(C)=CCN(C1=NC=NC2=C1N=C[NH]2)[Si](C)(C)C	2126.5	Semi standard non polar	33892256
N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine,1TMS,isomer #1	CC(C)=CCN(C1=NC=NC2=C1N=C[NH]2)[Si](C)(C)C	2090.5	Standard non polar	33892256
N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine,1TMS,isomer #1	CC(C)=CCN(C1=NC=NC2=C1N=C[NH]2)[Si](C)(C)C	3007.1	Standard polar	33892256
N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine,1TMS,isomer #2	CC(C)=CCNC1=NC=NC2=C1N=CN2[Si](C)(C)C	2158.5	Semi standard non polar	33892256
N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine,1TMS,isomer #2	CC(C)=CCNC1=NC=NC2=C1N=CN2[Si](C)(C)C	2059.6	Standard non polar	33892256
N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine,1TMS,isomer #2	CC(C)=CCNC1=NC=NC2=C1N=CN2[Si](C)(C)C	3240.4	Standard polar	33892256
N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine,2TMS,isomer #1	CC(C)=CCN(C1=NC=NC2=C1N=CN2[Si](C)(C)C)[Si](C)(C)C	2150.7	Semi standard non polar	33892256
N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine,2TMS,isomer #1	CC(C)=CCN(C1=NC=NC2=C1N=CN2[Si](C)(C)C)[Si](C)(C)C	2149.5	Standard non polar	33892256
N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine,2TMS,isomer #1	CC(C)=CCN(C1=NC=NC2=C1N=CN2[Si](C)(C)C)[Si](C)(C)C	2744.1	Standard polar	33892256
N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine,1TBDMS,isomer #1	CC(C)=CCN(C1=NC=NC2=C1N=C[NH]2)[Si](C)(C)C(C)(C)C	2306.5	Semi standard non polar	33892256
N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine,1TBDMS,isomer #1	CC(C)=CCN(C1=NC=NC2=C1N=C[NH]2)[Si](C)(C)C(C)(C)C	2295.7	Standard non polar	33892256
N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine,1TBDMS,isomer #1	CC(C)=CCN(C1=NC=NC2=C1N=C[NH]2)[Si](C)(C)C(C)(C)C	3071.1	Standard polar	33892256
N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine,1TBDMS,isomer #2	CC(C)=CCNC1=NC=NC2=C1N=CN2[Si](C)(C)C(C)(C)C	2329.2	Semi standard non polar	33892256
N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine,1TBDMS,isomer #2	CC(C)=CCNC1=NC=NC2=C1N=CN2[Si](C)(C)C(C)(C)C	2243.6	Standard non polar	33892256
N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine,1TBDMS,isomer #2	CC(C)=CCNC1=NC=NC2=C1N=CN2[Si](C)(C)C(C)(C)C	3281.5	Standard polar	33892256
N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine,2TBDMS,isomer #1	CC(C)=CCN(C1=NC=NC2=C1N=CN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2485.7	Semi standard non polar	33892256
N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine,2TBDMS,isomer #1	CC(C)=CCN(C1=NC=NC2=C1N=CN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2550.4	Standard non polar	33892256
N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine,2TBDMS,isomer #1	CC(C)=CCN(C1=NC=NC2=C1N=CN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2835.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine GC-MS (Non-derivatized) - 70eV, Positive	splash10-002o-4910000000-c0443c0e52b9b568bf76	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine , negative-QTOF	splash10-0f89-0940000000-647c7bad60abd8c5200d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine LC-ESI-ITFT , positive-QTOF	splash10-0f7a-0930000000-71d696ea4d0fd26860fb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine LC-ESI-ITFT , positive-QTOF	splash10-01p9-0930000000-c150db9f90f6fb228a14	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine LC-ESI-QQ , positive-QTOF	splash10-000i-2900000000-db3ee982b94510d5c9cc	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine , positive-QTOF	splash10-000i-1910000000-b662ad480af1322298fe	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine 20V, Positive-QTOF	splash10-00kr-9700000000-966f2595a6cb4b099609	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine 40V, Positive-QTOF	splash10-014l-9400000000-9f71d189adee1ca9d3b5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine 61V, Positive-QTOF	splash10-000i-1900000000-c6638ed1d657e43ef431	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine 10V, Negative-QTOF	splash10-0pbc-8940000000-0bf35048a58c6e734721	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine 40V, Negative-QTOF	splash10-000l-9000000000-97bb4ab2609341caeaff	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine 10V, Positive-QTOF	splash10-0f79-1930000000-b74d90c2f16de75e2438	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine 35V, Negative-QTOF	splash10-001i-0900000000-91b891786d61bfe57610	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine 20V, Negative-QTOF	splash10-000x-3900000000-748f971632445567639c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine 35V, Negative-QTOF	splash10-0f89-0940000000-db045e30918372bf1413	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine 20V, Positive-QTOF	splash10-00kr-4900000000-ab4b199d41f808258162	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine 27V, Positive-QTOF	splash10-01p9-0930000000-642aeae4224cb09ec40a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine 35V, Positive-QTOF	splash10-0f7a-0930000000-888e02412194b209b9a7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine 10V, Positive-QTOF	splash10-000i-1920000000-f5365a1c05ba1bc3d323	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine 35V, Positive-QTOF	splash10-000i-1910000000-c9eea78a2c5314bbf49b	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine 10V, Positive-QTOF	splash10-0udi-2390000000-3836a99c24cf8a32a69f	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine 20V, Positive-QTOF	splash10-014r-8930000000-b5f45607210c4529b37b	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine 40V, Positive-QTOF	splash10-014i-9600000000-04ea55775df4e9dc08a0	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine 10V, Negative-QTOF	splash10-0udi-0290000000-a07f283f03f89bd215d4	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine 20V, Negative-QTOF	splash10-0f89-4930000000-f1bfaf5db7fc3ce06347	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine 40V, Negative-QTOF	splash10-0api-4900000000-39e48d932cfd8df582e4	2015-05-27	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	34436864	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

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

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

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 N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine (HMDB0245646)

MOL for HMDB0245646 (N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine)

3D MOL for HMDB0245646 (N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine)

3D SDF for HMDB0245646 (N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine)

3D-SDF for HMDB0245646 (N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine)

PDB for HMDB0245646 (N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine)

3D PDB for HMDB0245646 (N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine)

SMILES for HMDB0245646 (N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine)

INCHI for HMDB0245646 (N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine)

Structure for HMDB0245646 (N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine)

3D Structure for HMDB0245646 (N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra