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Showing metabocard for Kinetin (HMDB0012245)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2009-04-06 16:21:40 UTC
Update Date2022-09-22 18:34:20 UTC
HMDB IDHMDB0012245
Secondary Accession Numbers
  • HMDB12245
Metabolite Identification
Common NameKinetin
DescriptionKinetin, also known as 6-furfuryladenine, 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. Kinetin has been detected, but not quantified in, several different foods, such as lupines (Lupinus), lindens (Tilia), grapes (Vitis), japanese pumpkins (Cucurbita maxima), and butternut squashes (Cucurbita moschata). This could make kinetin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Kinetin.
Structure
Data?1582753032
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012245 (Kinetin)


  Mrv1652306222023392D          

 16 18  0  0  0  0            999 V2000
    2.9398    5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848    4.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648    5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197    4.8954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  7  2  2  0  0  0  0
  7  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  2  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 13 10  2  0  0  0  0
 14  6  2  0  0  0  0
 14  9  1  0  0  0  0
 15  6  1  0  0  0  0
 15 10  1  0  0  0  0
 16  3  1  0  0  0  0
 16  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0012245 (Kinetin)

HMDB0012245
     RDKit          3D
Kinetin
 25 27  0  0  0  0  0  0  0  0999 V2000
    3.4543    0.9937    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396    0.0768    1.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463   -0.9225    0.9842 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331   -0.6974   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833   -1.6392   -0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282   -1.3870   -0.3277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7930   -0.1547   -0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126    0.9398   -1.0116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0058    2.0927   -1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342    2.2238   -0.5000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656    1.1544    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9274    0.9794    0.7423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9785   -0.2981    1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8258   -0.8847    0.8248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536   -0.0215    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122    0.4896   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100    1.9148    0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9907    0.1363    2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053   -1.5117   -1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256   -2.6626   -0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5803   -2.1908    0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043    2.9826   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8204   -0.7001    1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5689   -1.8769    1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981    0.9630   -1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  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  2  0
 13 14  1  0
 14 15  1  0
  4 16  2  0
 16  1  1  0
 15  7  1  0
 15 11  2  0
  1 17  1  0
  2 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  9 22  1  0
 13 23  1  0
 14 24  1  0
 16 25  1  0
M  END
Download

3D SDF for HMDB0012245 (Kinetin)


  Mrv1652306222023392D          

 16 18  0  0  0  0            999 V2000
    2.9398    5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848    4.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648    5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197    4.8954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  7  2  2  0  0  0  0
  7  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  2  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 13 10  2  0  0  0  0
 14  6  2  0  0  0  0
 14  9  1  0  0  0  0
 15  6  1  0  0  0  0
 15 10  1  0  0  0  0
 16  3  1  0  0  0  0
 16  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012245

> <DATABASE_NAME>
hmdb

> <SMILES>
C(NC1=C2N=CN=C2NC=N1)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)

> <INCHI_KEY>
QANMHLXAZMSUEX-UHFFFAOYSA-N

> <FORMULA>
C10H9N5O

> <MOLECULAR_WEIGHT>
215.2114

> <EXACT_MASS>
215.080709935

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
21.33391348293481

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(furan-2-yl)methyl]-7H-purin-6-amine

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.512953612

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.85325064896594

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.20301653853804

> <JCHEM_PKA_STRONGEST_BASIC>
3.402466243577528

> <JCHEM_POLAR_SURFACE_AREA>
79.63

> <JCHEM_REFRACTIVITY>
60.71640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6 furfurylaminopurine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0012245 (Kinetin)

HMDB0012245
     RDKit          3D
Kinetin
 25 27  0  0  0  0  0  0  0  0999 V2000
    3.4543    0.9937    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396    0.0768    1.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463   -0.9225    0.9842 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331   -0.6974   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833   -1.6392   -0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282   -1.3870   -0.3277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7930   -0.1547   -0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126    0.9398   -1.0116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0058    2.0927   -1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342    2.2238   -0.5000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656    1.1544    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9274    0.9794    0.7423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9785   -0.2981    1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8258   -0.8847    0.8248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536   -0.0215    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122    0.4896   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100    1.9148    0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9907    0.1363    2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053   -1.5117   -1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256   -2.6626   -0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5803   -2.1908    0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043    2.9826   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8204   -0.7001    1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5689   -1.8769    1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981    0.9630   -1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  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  2  0
 13 14  1  0
 14 15  1  0
  4 16  2  0
 16  1  1  0
 15  7  1  0
 15 11  2  0
  1 17  1  0
  2 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  9 22  1  0
 13 23  1  0
 14 24  1  0
 16 25  1  0
M  END
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PDB for HMDB0012245 (Kinetin)

HEADER    PROTEIN                                 22-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-20         0                                  
HETATM    1  C   UNK     0       5.488  10.603   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.012   9.138   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.028  10.603   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258   8.233   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.924   5.923   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       6.258   3.613   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       4.924   1.303   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       7.503   9.138   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    7                                                       
CONECT    3    1   16                                                       
CONECT    4    7   11                                                       
CONECT    5   12   13                                                       
CONECT    6   14   15                                                       
CONECT    7    2    4   16                                                  
CONECT    8    9   10   12                                                  
CONECT    9    8   11   14                                                  
CONECT   10    8   13   15                                                  
CONECT   11    4    9                                                       
CONECT   12    5    8                                                       
CONECT   13    5   10                                                       
CONECT   14    6    9                                                       
CONECT   15    6   10                                                       
CONECT   16    3    7                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END
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3D PDB for HMDB0012245 (Kinetin)

COMPND    HMDB0012245
HETATM    1  C1  UNL     1       3.454   0.994   0.257  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.440   0.077   1.290  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.646  -0.922   0.984  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.133  -0.697  -0.222  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.183  -1.639  -0.884  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.128  -1.387  -0.328  1.00  0.00           N  
HETATM    7  C5  UNL     1      -0.793  -0.155  -0.412  1.00  0.00           C  
HETATM    8  N2  UNL     1      -0.313   0.940  -1.012  1.00  0.00           N  
HETATM    9  C6  UNL     1      -1.006   2.093  -1.057  1.00  0.00           C  
HETATM   10  N3  UNL     1      -2.234   2.224  -0.500  1.00  0.00           N  
HETATM   11  C7  UNL     1      -2.766   1.154   0.116  1.00  0.00           C  
HETATM   12  N4  UNL     1      -3.927   0.979   0.742  1.00  0.00           N  
HETATM   13  C8  UNL     1      -3.978  -0.298   1.193  1.00  0.00           C  
HETATM   14  N5  UNL     1      -2.826  -0.885   0.825  1.00  0.00           N  
HETATM   15  C9  UNL     1      -2.054  -0.021   0.160  1.00  0.00           C  
HETATM   16  C10 UNL     1       2.612   0.490  -0.711  1.00  0.00           C  
HETATM   17  H1  UNL     1       4.010   1.915   0.217  1.00  0.00           H  
HETATM   18  H2  UNL     1       3.991   0.136   2.237  1.00  0.00           H  
HETATM   19  H3  UNL     1       1.205  -1.512  -1.984  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.526  -2.663  -0.633  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.580  -2.191   0.159  1.00  0.00           H  
HETATM   22  H6  UNL     1      -0.604   2.983  -1.550  1.00  0.00           H  
HETATM   23  H7  UNL     1      -4.820  -0.700   1.738  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.569  -1.877   1.030  1.00  0.00           H  
HETATM   25  H9  UNL     1       2.398   0.963  -1.657  1.00  0.00           H  
CONECT    1    2    2   16   17
CONECT    2    3   18
CONECT    3    4
CONECT    4    5   16   16
CONECT    5    6   19   20
CONECT    6    7   21
CONECT    7    8    8   15
CONECT    8    9
CONECT    9   10   10   22
CONECT   10   11
CONECT   11   12   15   15
CONECT   12   13   13
CONECT   13   14   23
CONECT   14   15   24
CONECT   16   25
END
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SMILES for HMDB0012245 (Kinetin)

C(NC1=C2N=CN=C2NC=N1)C1=CC=CO1
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INCHI for HMDB0012245 (Kinetin)

InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)
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Synonyms
ValueSource
6-(Furfurylamino)purineChEBI
6-FurfuryladenineChEBI
N-FurfuryladenineChEBI
N(6)-(Furfurylamino)purineChEBI
N(6)-FurfuryladenineChEBI
6 FurfuryladenineMeSH
6 FurfurylaminopurineMeSH
6-FurfurylaminopurineMeSH
6-[(Furan-2-ylmethyl)amino]-9H-purineHMDB
Furan-2-ylmethyl-(9H-purin-6-yl)-aminHMDB
Furfuryl(purin-6-yl)amineHMDB
N-(2-Furanylmethyl)-1H-purin-6-amineHMDB
N-(2-Furylmethyl)-1H-purin-6-amineHMDB
N-(2-Furylmethyl)-9H-purin-6-amineHMDB
N-(2-Furylmethyl)-N-(9H-purin-6-yl)amineHMDB
N-1H-Purin-6-yl-2-furanmethanamineHMDB
N-Furfuryl-adenineHMDB
N6-(furfurylamino)PurineHMDB
N6-FurfuryladenineHMDB
Chemical FormulaC10H9N5O
Average Molecular Weight215.2114
Monoisotopic Molecular Weight215.080709935
IUPAC NameN-[(furan-2-yl)methyl]-7H-purin-6-amine
Traditional Name6 furfurylaminopurine
CAS Registry Number525-79-1
SMILES
C(NC1=NC=NC2=C1NC=N2)C1=CC=CO1
InChI Identifier
InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)
InChI KeyQANMHLXAZMSUEX-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct Parent6-alkylaminopurines
Alternative Parents
Substituents
  • 6-alkylaminopurine
  • Aminopyrimidine
  • Secondary aliphatic/aromatic amine
  • Pyrimidine
  • Imidolactam
  • Azole
  • Furan
  • Imidazole
  • Heteroaromatic compound
  • Secondary amine
  • Azacycle
  • Oxacycle
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point266.50 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point524.40 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility11240 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.200 (est)The Good Scents Company Information System
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+Not Available144.063http://allccs.zhulab.cn/database/detail?ID=AllCCS00001129
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.94 g/LALOGPS
logP0.51ALOGPS
logP0.51ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)10.2ChemAxon
pKa (Strongest Basic)3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area79.63 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity60.72 m³·mol⁻¹ChemAxon
Polarizability21.33 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+146.98431661259
DarkChem[M-H]-145.90431661259
DeepCCS[M+H]+143.95230932474
DeepCCS[M-H]-141.55630932474
DeepCCS[M-2H]-175.64430932474
DeepCCS[M+Na]+150.05730932474
AllCCS[M+H]+148.832859911
AllCCS[M+H-H2O]+144.632859911
AllCCS[M+NH4]+152.832859911
AllCCS[M+Na]+153.932859911
AllCCS[M-H]-148.832859911
AllCCS[M+Na-2H]-148.532859911
AllCCS[M+HCOO]-148.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.2.74 minutes32390414
Predicted by Siyang on May 30, 20229.3091 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.68 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid28.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1086.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid261.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid97.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid173.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid78.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid265.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid337.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)105.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid658.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid299.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid860.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid218.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid230.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate342.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA192.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water65.7 seconds40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Kinetin,1TMS,isomer #1C[Si](C)(C)N(CC1=CC=CO1)C1=NC=NC2=C1[NH]C=N22222.9Semi standard non polar33892256
Kinetin,1TMS,isomer #1C[Si](C)(C)N(CC1=CC=CO1)C1=NC=NC2=C1[NH]C=N22230.9Standard non polar33892256
Kinetin,1TMS,isomer #1C[Si](C)(C)N(CC1=CC=CO1)C1=NC=NC2=C1[NH]C=N23276.4Standard polar33892256
Kinetin,1TMS,isomer #2C[Si](C)(C)N1C=NC2=NC=NC(NCC3=CC=CO3)=C212315.8Semi standard non polar33892256
Kinetin,1TMS,isomer #2C[Si](C)(C)N1C=NC2=NC=NC(NCC3=CC=CO3)=C212233.6Standard non polar33892256
Kinetin,1TMS,isomer #2C[Si](C)(C)N1C=NC2=NC=NC(NCC3=CC=CO3)=C213361.0Standard polar33892256
Kinetin,2TMS,isomer #1C[Si](C)(C)N(CC1=CC=CO1)C1=NC=NC2=C1N([Si](C)(C)C)C=N22292.5Semi standard non polar33892256
Kinetin,2TMS,isomer #1C[Si](C)(C)N(CC1=CC=CO1)C1=NC=NC2=C1N([Si](C)(C)C)C=N22280.7Standard non polar33892256
Kinetin,2TMS,isomer #1C[Si](C)(C)N(CC1=CC=CO1)C1=NC=NC2=C1N([Si](C)(C)C)C=N22893.5Standard polar33892256
Kinetin,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CC1=CC=CO1)C1=NC=NC2=C1[NH]C=N22431.5Semi standard non polar33892256
Kinetin,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CC1=CC=CO1)C1=NC=NC2=C1[NH]C=N22436.8Standard non polar33892256
Kinetin,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CC1=CC=CO1)C1=NC=NC2=C1[NH]C=N23348.9Standard polar33892256
Kinetin,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C=NC2=NC=NC(NCC3=CC=CO3)=C212552.9Semi standard non polar33892256
Kinetin,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C=NC2=NC=NC(NCC3=CC=CO3)=C212425.5Standard non polar33892256
Kinetin,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C=NC2=NC=NC(NCC3=CC=CO3)=C213420.4Standard polar33892256
Kinetin,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CC1=CC=CO1)C1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C=N22680.4Semi standard non polar33892256
Kinetin,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CC1=CC=CO1)C1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C=N22635.7Standard non polar33892256
Kinetin,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CC1=CC=CO1)C1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C=N23019.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Kinetin GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-5920000000-9c054dd26e75f6cde2852017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kinetin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kinetin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Kinetin LC-ESI-qTof , Positive-QTOFsplash10-0002-0900000000-10207f4b099aa327e9452017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Kinetin LC-ESI-QQ , negative-QTOFsplash10-03di-0090000000-1c4689e9576e27bd1a052017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Kinetin LC-ESI-QQ , negative-QTOFsplash10-03e9-0970000000-546f2f834e7b6b7cfe2b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Kinetin LC-ESI-QQ , negative-QTOFsplash10-001i-0900000000-56c01857b95c2c352e8f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Kinetin LC-ESI-QQ , negative-QTOFsplash10-001i-0900000000-5e1208b8b3b63160e22d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Kinetin LC-ESI-QQ , negative-QTOFsplash10-001i-1900000000-ffbe58f385a5d567f8602017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Kinetin LC-ESI-QTOF , negative-QTOFsplash10-03di-0590000000-af07b2b8e7fbdea65fb72017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Kinetin LC-ESI-QTOF , negative-QTOFsplash10-001i-0900000000-198b257593640a2a3d6b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Kinetin LC-ESI-QTOF , negative-QTOFsplash10-001i-0900000000-e8352f0ffbc6840b9b7d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Kinetin LC-ESI-QTOF , positive-QTOFsplash10-014i-1090000000-41ad42056b51b72ce86a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Kinetin LC-ESI-QTOF , positive-QTOFsplash10-001i-9110000000-43394feb6e4bdfeecb4d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Kinetin LC-ESI-QTOF , positive-QTOFsplash10-001i-9000000000-ae066c9cd1bdc816afb52017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Kinetin LC-ESI-QTOF , positive-QTOFsplash10-0f89-9000000000-4ccae572aad078c08f522017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Kinetin LC-ESI-QTOF , positive-QTOFsplash10-014i-0290000000-b940cd29b82e850fbde22017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Kinetin LC-ESI-QTOF , positive-QTOFsplash10-014j-0950000000-23164321e4dbcf56bfc82017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Kinetin LC-ESI-QTOF , positive-QTOFsplash10-0002-0900000000-3bcaa7373b3d41fc3c532017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Kinetin LC-ESI-QQ , positive-QTOFsplash10-014i-0090000000-39566aaa0d90cfa55b522017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Kinetin LC-ESI-QQ , positive-QTOFsplash10-00lr-9470000000-5aff4f962e7ab520661d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Kinetin LC-ESI-QQ , positive-QTOFsplash10-001i-9100000000-f788a5e19f6a3220a46e2017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kinetin 10V, Positive-QTOFsplash10-014i-0190000000-d713b4b70972971e54be2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kinetin 20V, Positive-QTOFsplash10-014r-1960000000-908917113bf375d449f62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kinetin 40V, Positive-QTOFsplash10-0002-2900000000-9572aa2cc14d6cd8ddb12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kinetin 10V, Negative-QTOFsplash10-03di-0290000000-fcbcb21f9afb93d71baa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kinetin 20V, Negative-QTOFsplash10-03di-0970000000-427cc8637a57cc48cd2b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kinetin 40V, Negative-QTOFsplash10-001i-3900000000-3a9dcbf07675e324a99e2016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB11336
Phenol Explorer Compound IDNot Available
FooDB IDFDB028887
KNApSAcK IDC00001504
Chemspider ID3698
KEGG Compound IDC08272
BioCyc IDCPD-4609
BiGG IDNot Available
Wikipedia LinkKinetin
METLIN IDNot Available
PubChem Compound3830
PDB IDH35
ChEBI ID27407
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1253151
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General ReferencesNot Available