Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-04-06 16:20:58 UTC

Update Date

2021-09-07 17:05:28 UTC

HMDB ID

HMDB0012204

Secondary Accession Numbers

HMDB12204

Metabolite Identification

Common Name

Zeatin

Description

Zeatin 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. Zeatin is a cytokinin (plant growth hormone) derived from the purine adenine, which occurs in the form of a cis- and a trans-isomer and conjugates. Zeatin was first discovered in immature corn kernels from the genus Zea. Zeatin has also been detected, but not quantified in several different foods, such as figs, rowanberries, red raspberries, garlic, and tree ferns. Zeatin has also been shown to promote the resistance of tobacco against the bacterial pathogen Pseudomonas syringae, in which trans-zeatin has a more prominent effect than cis-zeatin. Zeatin has several anti-ageing effects on human skin fibroblasts. It promotes the growth of lateral buds and, when sprayed on meristems, stimulates cell division to produce bushier plants. Zeatin and its derivatives occur in many plant extracts and are the active ingredient in coconut milk, which causes plant growth.

Structure

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

HMDB0012204
     RDKit          3D
Zeatin
 29 30  0  0  0  0  0  0  0  0999 V2000
    2.9498   -0.6345   -0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488    0.3025    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117    0.3267    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990   -0.5667    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5489    0.2137    0.2523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804   -0.3918   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123   -1.7244   -0.2602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0751   -2.2753   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1656   -1.5558   -0.9767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1426   -0.2237   -0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9983    0.7916   -1.1532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3622    1.9554   -0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0999    1.7134   -0.5083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8691    0.3876   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9596    1.2054    0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    1.9642    1.7937 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148   -1.6945   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607   -0.3835   -1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038   -0.5776   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451    1.0146    1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263   -1.2856    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575   -1.1815   -0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912    1.2506    0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818   -2.3405   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0886   -3.3682   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8381    2.9224   -1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160    1.9189   -0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9087    0.6766    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641    1.5600    2.6497 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  2 15  1  0
 15 16  1  0
 14  6  2  0
 14 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
 12 26  1  0
 15 27  1  0
 15 28  1  0
 16 29  1  0
M  END


  Mrv1652309042000352D          

 16 17  0  0  0  0            999 V2000
 9992.7618 9992.6571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9992.0481 9993.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.3336 9992.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.6191 9993.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.9046 9992.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.6191 9993.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.1900 9993.0696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.7618 9991.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.0479 9991.4191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9992.0479 9990.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.7618 9990.1825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2597 9991.6738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9993.4757 9991.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.4757 9990.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2597 9990.3399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9994.7442 9991.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  1  8  1  0  0  0  0
 13 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 14  1  0  0  0  0
  8 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012204

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CO)=C/CNC1=C2N=CN=C2N=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+

> <INCHI_KEY>
UZKQTCBAMSWPJD-FARCUNLSSA-N

> <FORMULA>
C10H13N5O

> <MOLECULAR_WEIGHT>
219.2431

> <EXACT_MASS>
219.112010063

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.998642343961325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-methyl-4-[(1H-purin-6-yl)amino]but-2-en-1-ol

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
-0.3400085356666664

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.162127696527492

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.107279277150705

> <JCHEM_PKA_STRONGEST_BASIC>
0.29709984938822853

> <JCHEM_POLAR_SURFACE_AREA>
86.72

> <JCHEM_REFRACTIVITY>
63.29609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012204
     RDKit          3D
Zeatin
 29 30  0  0  0  0  0  0  0  0999 V2000
    2.9498   -0.6345   -0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488    0.3025    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117    0.3267    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990   -0.5667    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5489    0.2137    0.2523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804   -0.3918   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123   -1.7244   -0.2602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0751   -2.2753   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1656   -1.5558   -0.9767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1426   -0.2237   -0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9983    0.7916   -1.1532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3622    1.9554   -0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0999    1.7134   -0.5083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8691    0.3876   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9596    1.2054    0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    1.9642    1.7937 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148   -1.6945   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607   -0.3835   -1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038   -0.5776   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451    1.0146    1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263   -1.2856    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575   -1.1815   -0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912    1.2506    0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818   -2.3405   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0886   -3.3682   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8381    2.9224   -1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160    1.9189   -0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9087    0.6766    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641    1.5600    2.6497 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  2 15  1  0
 15 16  1  0
 14  6  2  0
 14 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
 12 26  1  0
 15 27  1  0
 15 28  1  0
 16 29  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  N   UNK     0    8653.1558652.960   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0    8651.8238653.730   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8650.4898652.960   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8649.1568653.730   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8647.8228652.960   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8649.1568655.270   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    8646.4888653.730   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0    8653.1558651.418   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0    8651.8238650.649   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0    8651.8238649.110   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0    8653.1558648.341   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0    8655.9518651.124   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0    8654.4888650.649   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8654.4888649.110   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0    8655.9518648.634   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0    8656.8568649.879   0.000  0.00  0.00           C+0
CONECT    1    2    8                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    7                                                       
CONECT    6    4                                                            
CONECT    7    5                                                            
CONECT    8    9    1   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   14                                                       
CONECT   12   13   16                                                       
CONECT   13   14   12    8                                                  
CONECT   14   13   15   11                                                  
CONECT   15   14   16                                                       
CONECT   16   12   15                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0012204
HETATM    1  C1  UNL     1       2.950  -0.634  -0.846  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.849   0.302   0.297  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.712   0.327   0.982  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.599  -0.567   0.590  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.549   0.214   0.252  1.00  0.00           N  
HETATM    6  C5  UNL     1      -1.780  -0.392  -0.166  1.00  0.00           C  
HETATM    7  N2  UNL     1      -1.912  -1.724  -0.260  1.00  0.00           N  
HETATM    8  C6  UNL     1      -3.075  -2.275  -0.655  1.00  0.00           C  
HETATM    9  N3  UNL     1      -4.166  -1.556  -0.977  1.00  0.00           N  
HETATM   10  C7  UNL     1      -4.143  -0.224  -0.918  1.00  0.00           C  
HETATM   11  N4  UNL     1      -4.998   0.792  -1.153  1.00  0.00           N  
HETATM   12  C8  UNL     1      -4.362   1.955  -0.904  1.00  0.00           C  
HETATM   13  N5  UNL     1      -3.100   1.713  -0.508  1.00  0.00           N  
HETATM   14  C9  UNL     1      -2.869   0.388  -0.486  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.960   1.205   0.700  1.00  0.00           C  
HETATM   16  O1  UNL     1       3.588   1.964   1.794  1.00  0.00           O  
HETATM   17  H1  UNL     1       2.815  -1.694  -0.557  1.00  0.00           H  
HETATM   18  H2  UNL     1       2.261  -0.384  -1.678  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.004  -0.578  -1.248  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.645   1.015   1.817  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.326  -1.286   1.388  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.858  -1.181  -0.297  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.491   1.251   0.311  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.082  -2.340  -0.018  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.089  -3.368  -0.701  1.00  0.00           H  
HETATM   26  H10 UNL     1      -4.838   2.922  -1.019  1.00  0.00           H  
HETATM   27  H11 UNL     1       4.116   1.919  -0.153  1.00  0.00           H  
HETATM   28  H12 UNL     1       4.909   0.677   0.833  1.00  0.00           H  
HETATM   29  H13 UNL     1       3.864   1.560   2.650  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3   15
CONECT    3    4   20
CONECT    4    5   21   22
CONECT    5    6   23
CONECT    6    7   14   14
CONECT    7    8   24
CONECT    8    9    9   25
CONECT    9   10
CONECT   10   11   11   14
CONECT   11   12
CONECT   12   13   13   26
CONECT   13   14
CONECT   15   16   27   28
CONECT   16   29
END

HMDB0012204
     RDKit          3D
Zeatin
 29 30  0  0  0  0  0  0  0  0999 V2000
    2.9498   -0.6345   -0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488    0.3025    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117    0.3267    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990   -0.5667    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5489    0.2137    0.2523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804   -0.3918   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123   -1.7244   -0.2602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0751   -2.2753   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1656   -1.5558   -0.9767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1426   -0.2237   -0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9983    0.7916   -1.1532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3622    1.9554   -0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0999    1.7134   -0.5083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8691    0.3876   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9596    1.2054    0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    1.9642    1.7937 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148   -1.6945   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607   -0.3835   -1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038   -0.5776   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451    1.0146    1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263   -1.2856    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575   -1.1815   -0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912    1.2506    0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818   -2.3405   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0886   -3.3682   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8381    2.9224   -1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160    1.9189   -0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9087    0.6766    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641    1.5600    2.6497 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  2 15  1  0
 15 16  1  0
 14  6  2  0
 14 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
 12 26  1  0
 15 27  1  0
 15 28  1  0
 16 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(e)-2-Methyl-4-(1H-purin-6-ylamino)-2-buten-1-ol	ChEBI
(e)-2-Methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol	ChEBI
(e)-2-Methyl-4-(purin-6-ylamino)-2-buten-1-ol	ChEBI
(e)-Zeatin	ChEBI
N6-(4-Hydroxyisopentenyl)adenine	ChEBI
trans-Zeatin	Kegg
Zeatin	ChEBI, HMDB
(2E)-2-Methyl-4-(9H-purin-6-ylamino)-2-buten-1-ol	HMDB
6-(4-Hydroxy-3-methyl-trans-2-butenylamino)purine	HMDB
N6-(4-Hydroxy-3-methyl-trans-2-butenyl)adenine	HMDB
ZT	HMDB
ZTA	HMDB
Zeatine	HMDB
trans-6-(4-Hydroxy-3-methylbut-2-enyl)amino purine	HMDB

Chemical Formula

C₁₀H₁₃N₅O

Average Molecular Weight

219.2431

Monoisotopic Molecular Weight

219.112010063

IUPAC Name

(2E)-2-methyl-4-[(1H-purin-6-yl)amino]but-2-en-1-ol

Traditional Name

(2E)-2-methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol

CAS Registry Number

1637-39-4

SMILES

C\C(CO)=C/CNC1=C2N=CN=C2N=CN1

InChI Identifier

InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+

InChI Key

UZKQTCBAMSWPJD-FARCUNLSSA-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
Organopnictogen compound
Organic oxygen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

zeatin (CHEBI:16522 )

Ontology

Not Available

Exogenous (HMDB: HMDB0012204)

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)

Endogenous

Endogenous (HMDB: HMDB0012204)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Cis-Zeatin-O-Glucoside Biosynthesis (PathBank: SMP0012055)
Cytokinins Degradation (PathBank: SMP0012058)
Cis-Zeatin-N-Glucoside Biosynthesis (PathBank: SMP0012067)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.28 g/L	ALOGPS
logP	-0.32	ALOGPS
logP	-0.34	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	6.11	ChemAxon
pKa (Strongest Basic)	0.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.72 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	63.3 m³·mol⁻¹	ChemAxon
Polarizability	23 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]+	154.75	30932474
DeepCCS	[M-H]-	152.392	30932474
DeepCCS	[M-2H]-	185.668	30932474
DeepCCS	[M+Na]+	161.611	30932474
AllCCS	[M+H]+	150.1	32859911
AllCCS	[M+H-H2O]+	146.2	32859911
AllCCS	[M+NH4]+	153.7	32859911
AllCCS	[M+Na]+	154.7	32859911
AllCCS	[M-H]-	151.3	32859911
AllCCS	[M+Na-2H]-	151.5	32859911
AllCCS	[M+HCOO]-	151.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.97 minutes	32390414
Predicted by Siyang on May 30, 2022	9.2944 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.56 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	151.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	756.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	256.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	59.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	49.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	299.7 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	260.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	591.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	613.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	149.6 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	577.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	179.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	175.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	415.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	537.5 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	138.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Zeatin	C\C(CO)=C/CNC1=C2N=CN=C2N=CN1	2889.6	Standard polar	33892256
Zeatin	C\C(CO)=C/CNC1=C2N=CN=C2N=CN1	2122.8	Standard non polar	33892256
Zeatin	C\C(CO)=C/CNC1=C2N=CN=C2N=CN1	2455.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Zeatin,1TMS,isomer #1	C/C(=C\CNC1=C2N=CN=C2N=C[NH]1)CO[Si](C)(C)C	2381.6	Semi standard non polar	33892256
Zeatin,1TMS,isomer #2	C/C(=C\CN(C1=C2N=CN=C2N=C[NH]1)[Si](C)(C)C)CO	2338.6	Semi standard non polar	33892256
Zeatin,1TMS,isomer #3	C/C(=C\CNC1=C2N=CN=C2N=CN1[Si](C)(C)C)CO	2467.0	Semi standard non polar	33892256
Zeatin,2TMS,isomer #1	C/C(=C\CN(C1=C2N=CN=C2N=C[NH]1)[Si](C)(C)C)CO[Si](C)(C)C	2308.6	Semi standard non polar	33892256
Zeatin,2TMS,isomer #1	C/C(=C\CN(C1=C2N=CN=C2N=C[NH]1)[Si](C)(C)C)CO[Si](C)(C)C	2284.7	Standard non polar	33892256
Zeatin,2TMS,isomer #1	C/C(=C\CN(C1=C2N=CN=C2N=C[NH]1)[Si](C)(C)C)CO[Si](C)(C)C	3102.8	Standard polar	33892256
Zeatin,2TMS,isomer #2	C/C(=C\CNC1=C2N=CN=C2N=CN1[Si](C)(C)C)CO[Si](C)(C)C	2455.6	Semi standard non polar	33892256
Zeatin,2TMS,isomer #2	C/C(=C\CNC1=C2N=CN=C2N=CN1[Si](C)(C)C)CO[Si](C)(C)C	2387.2	Standard non polar	33892256
Zeatin,2TMS,isomer #2	C/C(=C\CNC1=C2N=CN=C2N=CN1[Si](C)(C)C)CO[Si](C)(C)C	3315.2	Standard polar	33892256
Zeatin,2TMS,isomer #3	C/C(=C\CN(C1=C2N=CN=C2N=CN1[Si](C)(C)C)[Si](C)(C)C)CO	2384.1	Semi standard non polar	33892256
Zeatin,2TMS,isomer #3	C/C(=C\CN(C1=C2N=CN=C2N=CN1[Si](C)(C)C)[Si](C)(C)C)CO	2472.1	Standard non polar	33892256
Zeatin,2TMS,isomer #3	C/C(=C\CN(C1=C2N=CN=C2N=CN1[Si](C)(C)C)[Si](C)(C)C)CO	3199.8	Standard polar	33892256
Zeatin,3TMS,isomer #1	C/C(=C\CN(C1=C2N=CN=C2N=CN1[Si](C)(C)C)[Si](C)(C)C)CO[Si](C)(C)C	2388.9	Semi standard non polar	33892256
Zeatin,3TMS,isomer #1	C/C(=C\CN(C1=C2N=CN=C2N=CN1[Si](C)(C)C)[Si](C)(C)C)CO[Si](C)(C)C	2435.0	Standard non polar	33892256
Zeatin,3TMS,isomer #1	C/C(=C\CN(C1=C2N=CN=C2N=CN1[Si](C)(C)C)[Si](C)(C)C)CO[Si](C)(C)C	2874.8	Standard polar	33892256
Zeatin,1TBDMS,isomer #1	C/C(=C\CNC1=C2N=CN=C2N=C[NH]1)CO[Si](C)(C)C(C)(C)C	2629.5	Semi standard non polar	33892256
Zeatin,1TBDMS,isomer #2	C/C(=C\CN(C1=C2N=CN=C2N=C[NH]1)[Si](C)(C)C(C)(C)C)CO	2525.2	Semi standard non polar	33892256
Zeatin,1TBDMS,isomer #3	C/C(=C\CNC1=C2N=CN=C2N=CN1[Si](C)(C)C(C)(C)C)CO	2663.8	Semi standard non polar	33892256
Zeatin,2TBDMS,isomer #1	C/C(=C\CN(C1=C2N=CN=C2N=C[NH]1)[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	2662.0	Semi standard non polar	33892256
Zeatin,2TBDMS,isomer #1	C/C(=C\CN(C1=C2N=CN=C2N=C[NH]1)[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	2756.2	Standard non polar	33892256
Zeatin,2TBDMS,isomer #1	C/C(=C\CN(C1=C2N=CN=C2N=C[NH]1)[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	3187.5	Standard polar	33892256
Zeatin,2TBDMS,isomer #2	C/C(=C\CNC1=C2N=CN=C2N=CN1[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	2820.9	Semi standard non polar	33892256
Zeatin,2TBDMS,isomer #2	C/C(=C\CNC1=C2N=CN=C2N=CN1[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	2840.4	Standard non polar	33892256
Zeatin,2TBDMS,isomer #2	C/C(=C\CNC1=C2N=CN=C2N=CN1[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	3366.0	Standard polar	33892256
Zeatin,2TBDMS,isomer #3	C/C(=C\CN(C1=C2N=CN=C2N=CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CO	2735.5	Semi standard non polar	33892256
Zeatin,2TBDMS,isomer #3	C/C(=C\CN(C1=C2N=CN=C2N=CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CO	2890.1	Standard non polar	33892256
Zeatin,2TBDMS,isomer #3	C/C(=C\CN(C1=C2N=CN=C2N=CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CO	3259.5	Standard polar	33892256
Zeatin,3TBDMS,isomer #1	C/C(=C\CN(C1=C2N=CN=C2N=CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	2898.7	Semi standard non polar	33892256
Zeatin,3TBDMS,isomer #1	C/C(=C\CN(C1=C2N=CN=C2N=CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	3085.9	Standard non polar	33892256
Zeatin,3TBDMS,isomer #1	C/C(=C\CN(C1=C2N=CN=C2N=CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	3071.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Zeatin GC-MS (3 TMS)	splash10-0uea-3669000000-71f80cf16f89ded4787a	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Zeatin GC-MS (Non-derivatized)	splash10-0uea-3669000000-71f80cf16f89ded4787a	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zeatin GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-4920000000-7210f4c3b706c05cf1af	2017-07-27	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zeatin GC-MS (1 TMS) - 70eV, Positive	splash10-0fmr-9770000000-e82dbfd9ed2507037b2a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zeatin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zeatin 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 - Zeatin LC-ESI-qTof , Positive-QTOF	splash10-004i-0923000000-bb62b8c5c51101ad909a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Zeatin LC-ESI-QQ , negative-QTOF	splash10-014i-0090000000-860e5e26a7c78621ff1b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Zeatin LC-ESI-QQ , negative-QTOF	splash10-0159-0890000000-e0d9da4d76a19fdcc38e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Zeatin LC-ESI-QQ , negative-QTOF	splash10-001i-0900000000-73c2883cf4c5c86e5202	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Zeatin LC-ESI-QQ , negative-QTOF	splash10-001i-0900000000-40634e98d8610da6da7e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Zeatin LC-ESI-QQ , negative-QTOF	splash10-001i-1900000000-f685d83e661ba76c7b5f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Zeatin LC-ESI-QTOF , negative-QTOF	splash10-00lr-0940000000-cb6bb2cc6e09e94bf9e9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Zeatin LC-ESI-QTOF , negative-QTOF	splash10-014i-0490000000-7a274998c68b723d3fb6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Zeatin LC-ESI-QTOF , negative-QTOF	splash10-001i-0910000000-92dd3eccb6d6c8cf56b7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Zeatin LC-ESI-QTOF , negative-QTOF	splash10-001i-0900000000-916fa5a85cf88a795576	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Zeatin Linear Ion Trap , negative-QTOF	splash10-0udr-0980000000-3b6cbd9a900a91cda1ec	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Zeatin Linear Ion Trap , negative-QTOF	splash10-0udr-0890000000-615009ba0eecc0c276f7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Zeatin Linear Ion Trap , negative-QTOF	splash10-014i-0090000000-74ba65be8d88785a72a9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Zeatin Linear Ion Trap , negative-QTOF	splash10-014i-0090000000-17f89903bb26df54893d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Zeatin LC-ESI-QQ , positive-QTOF	splash10-00di-0090000000-dd1e015f41cf26595e40	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Zeatin LC-ESI-QQ , positive-QTOF	splash10-0079-0980000000-71f5c1676966e90a2d17	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Zeatin LC-ESI-QQ , positive-QTOF	splash10-000i-0900000000-59732140535260402378	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Zeatin LC-ESI-QQ , positive-QTOF	splash10-000i-3900000000-76812b403415131902a1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Zeatin LC-ESI-QQ , positive-QTOF	splash10-014l-5900000000-e13e6e9ecfdac2ef5cf7	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zeatin 10V, Positive-QTOF	splash10-0fk9-1290000000-dc9819ee831d1fee4b16	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zeatin 20V, Positive-QTOF	splash10-0fri-6950000000-1eb1fa1f3c0d0e305d2a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zeatin 40V, Positive-QTOF	splash10-0f79-9400000000-5bf47fcd4a35a6d1dcfa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zeatin 10V, Negative-QTOF	splash10-014i-0490000000-be42f2c18f1d6af58fde	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zeatin 20V, Negative-QTOF	splash10-00lr-1940000000-0b1ece0d97dfba385c64	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zeatin 40V, Negative-QTOF	splash10-0a59-1900000000-9a8fa0692f031f495218	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB11337

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Zeatin

METLIN ID

Not Available

PubChem Compound

449093

PDB ID

ZEA

ChEBI ID

16522

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Zeatin (HMDB0012204)

MOL for HMDB0012204 (Zeatin)

3D MOL for HMDB0012204 (Zeatin)

3D SDF for HMDB0012204 (Zeatin)

3D-SDF for HMDB0012204 (Zeatin)

PDB for HMDB0012204 (Zeatin)

3D PDB for HMDB0012204 (Zeatin)

SMILES for HMDB0012204 (Zeatin)

INCHI for HMDB0012204 (Zeatin)

Structure for HMDB0012204 (Zeatin)

3D Structure for HMDB0012204 (Zeatin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra