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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (4) Show 4 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:11:06 UTC

Update Date

2022-03-07 02:54:25 UTC

HMDB ID

HMDB0035233

Secondary Accession Numbers

HMDB35233

Metabolite Identification

Common Name

Olomoucine

Description

Olomoucine 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. Olomoucine has been detected, but not quantified in, root vegetables. This could make olomoucine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Olomoucine.

Structure

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

HMDB0035233
     RDKit          3D
Olomoucine
 40 42  0  0  0  0  0  0  0  0999 V2000
    3.1832    3.4596    1.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    2.8791    1.0363 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474    3.5713    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540    2.6950    0.7302 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740    1.4824    0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467    0.2445    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344    0.0560    0.0587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773   -1.2496   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6463   -1.1242   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3188   -1.8469   -1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6780   -1.7775   -1.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3816   -0.9370   -0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7755   -0.1969    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4110   -0.2975    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5700   -0.8000    0.1775 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9112   -0.7111    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6788   -1.8848    0.2462 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122   -1.9173    0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340   -1.0518   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1300   -1.1226   -0.4343 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    0.4895    0.6543 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569    1.5816    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    4.3349    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389    3.8392    2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    2.7123    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632    4.6111    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2637    0.9081    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999   -1.6646   -1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299   -1.9014    0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7162   -2.4877   -2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2089   -2.3352   -2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4460   -0.8615   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3684    0.4373    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816    0.2617    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836   -2.7848    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -1.4651    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5351   -2.9195    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3667   -0.0325   -0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4850   -1.5218   -1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255   -0.6720   -1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  2  0
 22  2  1  0
 22  5  1  0
 14  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
M  END

OLO
  Mrv0541 02231215582D          

 22 24  0  0  0  0            999 V2000
   -1.9629    1.3117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4478    0.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629   -0.0232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783    0.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783    1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638   -0.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507    0.2317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507    1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    1.4692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2178    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    1.4692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    2.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796    3.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638   -1.0058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -1.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -2.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -3.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638   -3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638   -2.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -2.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035233

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C=NC2=C1N=C(NCCO)N=C2NCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)

> <INCHI_KEY>
GTVPOLSIJWJJNY-UHFFFAOYSA-N

> <FORMULA>
C15H18N6O

> <MOLECULAR_WEIGHT>
298.343

> <EXACT_MASS>
298.154209228

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
32.851099672165084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[6-(benzylamino)-9-methyl-9H-purin-2-yl]amino}ethan-1-ol

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.1803026716666667

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.906625769718463

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.847290985093185

> <JCHEM_PKA_STRONGEST_BASIC>
5.626993994549957

> <JCHEM_POLAR_SURFACE_AREA>
87.89

> <JCHEM_REFRACTIVITY>
88.03410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
olomoucine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035233
     RDKit          3D
Olomoucine
 40 42  0  0  0  0  0  0  0  0999 V2000
    3.1832    3.4596    1.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    2.8791    1.0363 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474    3.5713    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540    2.6950    0.7302 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740    1.4824    0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467    0.2445    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344    0.0560    0.0587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773   -1.2496   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6463   -1.1242   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3188   -1.8469   -1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6780   -1.7775   -1.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3816   -0.9370   -0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7755   -0.1969    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4110   -0.2975    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5700   -0.8000    0.1775 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9112   -0.7111    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6788   -1.8848    0.2462 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122   -1.9173    0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340   -1.0518   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1300   -1.1226   -0.4343 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    0.4895    0.6543 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569    1.5816    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    4.3349    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389    3.8392    2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    2.7123    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632    4.6111    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2637    0.9081    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999   -1.6646   -1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299   -1.9014    0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7162   -2.4877   -2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2089   -2.3352   -2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4460   -0.8615   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3684    0.4373    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816    0.2617    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836   -2.7848    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -1.4651    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5351   -2.9195    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3667   -0.0325   -0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4850   -1.5218   -1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255   -0.6720   -1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  2  0
 22  2  1  0
 22  5  1  0
 14  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: OLO                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0      -3.664   2.449   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -4.569   1.203   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -3.664  -0.043   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.199   0.433   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.199   1.973   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.866  -0.337   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.468   0.433   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.468   1.973   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.866   2.743   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -4.140   3.913   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.802   2.743   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.802   4.283   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.135   5.053   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.135   6.593   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -0.866  -1.877   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.468  -2.647   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.802  -4.957   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.802  -6.497   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.468  -7.267   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.866  -6.497   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.866  -4.957   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.468  -4.187   0.000  0.00  0.00           C+0
CONECT    1    2    5   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    1    4    9                                                  
CONECT    6    4    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    5    8                                                       
CONECT   10    1                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15    6   16                                                       
CONECT   16   15   22                                                       
CONECT   17   18   22                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   16   17   21                                                  
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0035233
HETATM    1  C1  UNL     1       3.183   3.460   1.310  1.00  0.00           C  
HETATM    2  N1  UNL     1       1.885   2.879   1.036  1.00  0.00           N  
HETATM    3  C2  UNL     1       0.747   3.571   1.022  1.00  0.00           C  
HETATM    4  N2  UNL     1      -0.254   2.695   0.730  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.274   1.482   0.569  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.247   0.244   0.270  1.00  0.00           C  
HETATM    7  N3  UNL     1      -1.634   0.056   0.059  1.00  0.00           N  
HETATM    8  C5  UNL     1      -2.177  -1.250  -0.256  1.00  0.00           C  
HETATM    9  C6  UNL     1      -3.646  -1.124  -0.404  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.319  -1.847  -1.380  1.00  0.00           C  
HETATM   11  C8  UNL     1      -5.678  -1.777  -1.569  1.00  0.00           C  
HETATM   12  C9  UNL     1      -6.382  -0.937  -0.727  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.775  -0.197   0.256  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.411  -0.297   0.409  1.00  0.00           C  
HETATM   15  N4  UNL     1       0.570  -0.800   0.177  1.00  0.00           N  
HETATM   16  C12 UNL     1       1.911  -0.711   0.364  1.00  0.00           C  
HETATM   17  N5  UNL     1       2.679  -1.885   0.246  1.00  0.00           N  
HETATM   18  C13 UNL     1       4.112  -1.917   0.419  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.734  -1.052  -0.651  1.00  0.00           C  
HETATM   20  O1  UNL     1       6.130  -1.123  -0.434  1.00  0.00           O  
HETATM   21  N6  UNL     1       2.416   0.489   0.654  1.00  0.00           N  
HETATM   22  C15 UNL     1       1.657   1.582   0.763  1.00  0.00           C  
HETATM   23  H1  UNL     1       3.391   4.335   0.654  1.00  0.00           H  
HETATM   24  H2  UNL     1       3.239   3.839   2.356  1.00  0.00           H  
HETATM   25  H3  UNL     1       4.001   2.712   1.175  1.00  0.00           H  
HETATM   26  H4  UNL     1       0.563   4.611   1.194  1.00  0.00           H  
HETATM   27  H5  UNL     1      -2.264   0.908   0.137  1.00  0.00           H  
HETATM   28  H6  UNL     1      -1.700  -1.665  -1.157  1.00  0.00           H  
HETATM   29  H7  UNL     1      -1.930  -1.901   0.629  1.00  0.00           H  
HETATM   30  H8  UNL     1      -3.716  -2.488  -2.009  1.00  0.00           H  
HETATM   31  H9  UNL     1      -6.209  -2.335  -2.324  1.00  0.00           H  
HETATM   32  H10 UNL     1      -7.446  -0.862  -0.850  1.00  0.00           H  
HETATM   33  H11 UNL     1      -6.368   0.437   0.878  1.00  0.00           H  
HETATM   34  H12 UNL     1      -3.882   0.262   1.169  1.00  0.00           H  
HETATM   35  H13 UNL     1       2.184  -2.785   0.021  1.00  0.00           H  
HETATM   36  H14 UNL     1       4.349  -1.465   1.414  1.00  0.00           H  
HETATM   37  H15 UNL     1       4.535  -2.919   0.348  1.00  0.00           H  
HETATM   38  H16 UNL     1       4.367  -0.033  -0.548  1.00  0.00           H  
HETATM   39  H17 UNL     1       4.485  -1.522  -1.635  1.00  0.00           H  
HETATM   40  H18 UNL     1       6.625  -0.672  -1.150  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   22
CONECT    3    4    4   26
CONECT    4    5
CONECT    5    6    6   22
CONECT    6    7   15
CONECT    7    8   27
CONECT    8    9   28   29
CONECT    9   10   10   14
CONECT   10   11   30
CONECT   11   12   12   31
CONECT   12   13   32
CONECT   13   14   14   33
CONECT   14   34
CONECT   15   16   16
CONECT   16   17   21
CONECT   17   18   35
CONECT   18   19   36   37
CONECT   19   20   38   39
CONECT   20   40
CONECT   21   22   22
END

HMDB0035233
     RDKit          3D
Olomoucine
 40 42  0  0  0  0  0  0  0  0999 V2000
    3.1832    3.4596    1.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    2.8791    1.0363 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474    3.5713    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540    2.6950    0.7302 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740    1.4824    0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467    0.2445    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344    0.0560    0.0587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773   -1.2496   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6463   -1.1242   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3188   -1.8469   -1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6780   -1.7775   -1.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3816   -0.9370   -0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7755   -0.1969    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4110   -0.2975    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5700   -0.8000    0.1775 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9112   -0.7111    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6788   -1.8848    0.2462 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122   -1.9173    0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340   -1.0518   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1300   -1.1226   -0.4343 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    0.4895    0.6543 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569    1.5816    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    4.3349    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389    3.8392    2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    2.7123    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632    4.6111    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2637    0.9081    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999   -1.6646   -1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299   -1.9014    0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7162   -2.4877   -2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2089   -2.3352   -2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4460   -0.8615   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3684    0.4373    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816    0.2617    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836   -2.7848    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -1.4651    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5351   -2.9195    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3667   -0.0325   -0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4850   -1.5218   -1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255   -0.6720   -1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  2  0
 22  2  1  0
 22  5  1  0
 14  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(2-Hydroxyethylamino)-6-(benzylamino)-9-methylpurine	ChEBI
2-(Hydroxyethylamino)-6-benzylamino-9-methylpurine	ChEBI
2-[[9-Methyl-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-ethanol	ChEBI
2-{[6-(benzylamino)-9-methyl-9H-purin-2-yl]amino}ethan-1-ol	ChEBI
6-(Benzylamino)-2-(2-hydroxyethylamino)-9-methylpurine	ChEBI
Olomucine	ChEBI
2-(2-hydroxyethylamino)-6-benzylamino-9-Isopropylpurine	HMDB
2-(2-hydroxyethylamino)-6-benzylamino-9-Methylpurine	HMDB
2-[[9-Methyl-6-(phenylmethylamino)purin-2-yl]amino]ethanol	HMDB
2-[[9-Methyl-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]ethanol, 9ci	HMDB
4ERK	HMDB
6-benzylamino-2-(2-hydroxyethylamino)-9-Methylpurine	HMDB
6-benzylamino-2-[2-hydroxyethylamino]-9-Methylpurine	HMDB
OLO	HMDB
Olomoucine	MeSH

Chemical Formula

C₁₅H₁₈N₆O

Average Molecular Weight

298.343

Monoisotopic Molecular Weight

298.154209228

IUPAC Name

2-{[6-(benzylamino)-9-methyl-9H-purin-2-yl]amino}ethan-1-ol

Traditional Name

olomoucine

CAS Registry Number

101622-51-9

SMILES

CN1C=NC2=C1N=C(NCCO)N=C2NCC1=CC=CC=C1

InChI Identifier

InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)

InChI Key

GTVPOLSIJWJJNY-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
Benzylamine
Aminopyrimidine
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
N-substituted imidazole
Pyrimidine
Benzenoid
Imidolactam
Imidazole
Azole
Heteroaromatic compound
Secondary amine
Alkanolamine
Azacycle
Organopnictogen compound
Amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a small molecule (CPD-5442 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035233)
Cytoplasm (HMDB: HMDB0035233)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035233)

Source

Exogenous

Exogenous (HMDB: HMDB0035233)

Food

Food (HMDB: HMDB0035233)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0035233)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Antineoplastic agent

Anticancer agent (HMDB: HMDB0035233)

Pharmaceutical (HMDB: HMDB0035233)

Biological role

Nutrient (HMDB: HMDB0035233)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	126 °C	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	0.51 g/L	ALOGPS
logP	1.58	ALOGPS
logP	1.18	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	14.85	ChemAxon
pKa (Strongest Basic)	5.63	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	87.89 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	88.03 m³·mol⁻¹	ChemAxon
Polarizability	32.85 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	169.872	31661259
DarkChem	[M-H]-	171.503	31661259
DeepCCS	[M+H]+	161.705	30932474
DeepCCS	[M-H]-	159.347	30932474
DeepCCS	[M-2H]-	192.233	30932474
DeepCCS	[M+Na]+	167.798	30932474
AllCCS	[M+H]+	171.6	32859911
AllCCS	[M+H-H2O]+	168.3	32859911
AllCCS	[M+NH4]+	174.7	32859911
AllCCS	[M+Na]+	175.6	32859911
AllCCS	[M-H]-	173.0	32859911
AllCCS	[M+Na-2H]-	172.7	32859911
AllCCS	[M+HCOO]-	172.6	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.	2.82 minutes	32390414
Predicted by Siyang on May 30, 2022	9.777 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.24 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	107.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1346.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	204.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	109.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	160.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	64.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	299.9 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	344.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	259.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	655.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	320.6 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	1043.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	218.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	246.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	377.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	204.2 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	111.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Olomoucine	CN1C=NC2=C1N=C(NCCO)N=C2NCC1=CC=CC=C1	3766.9	Standard polar	33892256
Olomoucine	CN1C=NC2=C1N=C(NCCO)N=C2NCC1=CC=CC=C1	2794.0	Standard non polar	33892256
Olomoucine	CN1C=NC2=C1N=C(NCCO)N=C2NCC1=CC=CC=C1	3043.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Olomoucine,1TMS,isomer #1	CN1C=NC2=C(NCC3=CC=CC=C3)N=C(NCCO[Si](C)(C)C)N=C21	2974.2	Semi standard non polar	33892256
Olomoucine,1TMS,isomer #2	CN1C=NC2=C(NCC3=CC=CC=C3)N=C(N(CCO)[Si](C)(C)C)N=C21	2954.4	Semi standard non polar	33892256
Olomoucine,1TMS,isomer #3	CN1C=NC2=C(N(CC3=CC=CC=C3)[Si](C)(C)C)N=C(NCCO)N=C21	2943.8	Semi standard non polar	33892256
Olomoucine,2TMS,isomer #1	CN1C=NC2=C(N(CC3=CC=CC=C3)[Si](C)(C)C)N=C(NCCO[Si](C)(C)C)N=C21	2882.5	Semi standard non polar	33892256
Olomoucine,2TMS,isomer #1	CN1C=NC2=C(N(CC3=CC=CC=C3)[Si](C)(C)C)N=C(NCCO[Si](C)(C)C)N=C21	2653.2	Standard non polar	33892256
Olomoucine,2TMS,isomer #2	CN1C=NC2=C(NCC3=CC=CC=C3)N=C(N(CCO[Si](C)(C)C)[Si](C)(C)C)N=C21	2930.6	Semi standard non polar	33892256
Olomoucine,2TMS,isomer #2	CN1C=NC2=C(NCC3=CC=CC=C3)N=C(N(CCO[Si](C)(C)C)[Si](C)(C)C)N=C21	2844.6	Standard non polar	33892256
Olomoucine,2TMS,isomer #3	CN1C=NC2=C(N(CC3=CC=CC=C3)[Si](C)(C)C)N=C(N(CCO)[Si](C)(C)C)N=C21	2864.8	Semi standard non polar	33892256
Olomoucine,2TMS,isomer #3	CN1C=NC2=C(N(CC3=CC=CC=C3)[Si](C)(C)C)N=C(N(CCO)[Si](C)(C)C)N=C21	2786.8	Standard non polar	33892256
Olomoucine,3TMS,isomer #1	CN1C=NC2=C(N(CC3=CC=CC=C3)[Si](C)(C)C)N=C(N(CCO[Si](C)(C)C)[Si](C)(C)C)N=C21	2897.0	Semi standard non polar	33892256
Olomoucine,3TMS,isomer #1	CN1C=NC2=C(N(CC3=CC=CC=C3)[Si](C)(C)C)N=C(N(CCO[Si](C)(C)C)[Si](C)(C)C)N=C21	2688.2	Standard non polar	33892256
Olomoucine,1TBDMS,isomer #1	CN1C=NC2=C(NCC3=CC=CC=C3)N=C(NCCO[Si](C)(C)C(C)(C)C)N=C21	3218.3	Semi standard non polar	33892256
Olomoucine,1TBDMS,isomer #2	CN1C=NC2=C(NCC3=CC=CC=C3)N=C(N(CCO)[Si](C)(C)C(C)(C)C)N=C21	3166.1	Semi standard non polar	33892256
Olomoucine,1TBDMS,isomer #3	CN1C=NC2=C(N(CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)N=C(NCCO)N=C21	3158.4	Semi standard non polar	33892256
Olomoucine,2TBDMS,isomer #1	CN1C=NC2=C(N(CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)N=C(NCCO[Si](C)(C)C(C)(C)C)N=C21	3263.1	Semi standard non polar	33892256
Olomoucine,2TBDMS,isomer #1	CN1C=NC2=C(N(CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)N=C(NCCO[Si](C)(C)C(C)(C)C)N=C21	3025.9	Standard non polar	33892256
Olomoucine,2TBDMS,isomer #2	CN1C=NC2=C(NCC3=CC=CC=C3)N=C(N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C21	3334.5	Semi standard non polar	33892256
Olomoucine,2TBDMS,isomer #2	CN1C=NC2=C(NCC3=CC=CC=C3)N=C(N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C21	3175.5	Standard non polar	33892256
Olomoucine,2TBDMS,isomer #3	CN1C=NC2=C(N(CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)N=C(N(CCO)[Si](C)(C)C(C)(C)C)N=C21	3262.8	Semi standard non polar	33892256
Olomoucine,2TBDMS,isomer #3	CN1C=NC2=C(N(CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)N=C(N(CCO)[Si](C)(C)C(C)(C)C)N=C21	3137.1	Standard non polar	33892256
Olomoucine,3TBDMS,isomer #1	CN1C=NC2=C(N(CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)N=C(N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C21	3453.0	Semi standard non polar	33892256
Olomoucine,3TBDMS,isomer #1	CN1C=NC2=C(N(CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)N=C(N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C21	3205.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Olomoucine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0296-2090000000-727de3d1c16675ee79b2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olomoucine GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9053000000-be27d1ff5e6080c227d2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olomoucine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olomoucine 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olomoucine 10V, Positive-QTOF	splash10-0002-3090000000-1a02264f7a6e067bfaea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olomoucine 20V, Positive-QTOF	splash10-0006-9270000000-fbf772cf21b5b70b8208	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olomoucine 40V, Positive-QTOF	splash10-0006-9110000000-b29b8eb3b1deb6b72744	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olomoucine 10V, Negative-QTOF	splash10-0f6t-1190000000-108ec4094423e5802cc8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olomoucine 20V, Negative-QTOF	splash10-0pdj-2390000000-9d870540cc384c401f0f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olomoucine 40V, Negative-QTOF	splash10-01ox-4940000000-9d99195d8bd1c2d5919b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olomoucine 10V, Negative-QTOF	splash10-0002-0090000000-757aac0df42d659226cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olomoucine 20V, Negative-QTOF	splash10-0fr2-0090000000-54cf210982df3c3bde73	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olomoucine 40V, Negative-QTOF	splash10-0h0c-0960000000-f200ec48abef04eb8723	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olomoucine 10V, Positive-QTOF	splash10-0002-0090000000-b472d91c0103cb9c1130	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olomoucine 20V, Positive-QTOF	splash10-0002-2090000000-22237306b326fad76387	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olomoucine 40V, Positive-QTOF	splash10-01ox-6790000000-6d7faa5ffb62ef3ef98e	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB02116

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013890

KNApSAcK ID

Not Available

Chemspider ID

4431

KEGG Compound ID

Not Available

BioCyc ID

CPD-5442

BiGG ID

Not Available

Wikipedia Link

Glial scar

METLIN ID

Not Available

PubChem Compound

4592

PDB ID

Not Available

ChEBI ID

44661

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

Smejkal K, Svacinova J, Slapetova T, Schneiderova K, Dall'acqua S, Innocenti G, Zavalova V, Kollar P, Chudik S, Marek R, Julinek O, Urbanova M, Kartal M, Csollei M, Dolezal K: Cytotoxic activities of several geranyl-substituted flavanones. J Nat Prod. 2010 Apr 23;73(4):568-72. doi: 10.1021/np900681y. [PubMed:20192247 ]
Fei XF, Qin ZH, Xiang B, Li LY, Han F, Fukunaga K, Liang ZQ: Olomoucine inhibits cathepsin L nuclear translocation, activates autophagy and attenuates toxicity of 6-hydroxydopamine. Brain Res. 2009 Apr 6;1264:85-97. doi: 10.1016/j.brainres.2009.01.057. Epub 2009 Feb 6. [PubMed:19368812 ]
Papazisis KT, Geromichalos GD, Kouretas D, Dimitriadis KA, Kortsaris AH: CDK-inhibitor olomoucine inhibits cell death after exposure of cell lines to cytosine-arabinoside. Cancer Lett. 1999 Apr 26;138(1-2):221-6. [PubMed:10378797 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. Mitogen-activated protein kinase 1

General function:: Involved in MAP kinase activity
Specific function:: Acts as a transcriptional repressor. Binds to a [GC]AAA[GC] consensus sequence. Repress the expression of interferon gamma-induced genes. Seems to bind to the promoter of CCL5, DMP1, IFIH1, IFITM1, IRF7, IRF9, LAMP3, OAS1, OAS2, OAS3 and STAT1. Transcriptional activity is independent of kinase activity
Gene Name:: MAPK1
Uniprot ID:: P28482
Molecular weight:: 41389.3

References

Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]

Enzyme Details

2. Cell division protein kinase 1

General function:: Involved in protein kinase activity
Specific function:: Plays a key role in the control of the eukaryotic cell cycle. It is required in higher cells for entry into S-phase and mitosis. p34 is a component of the kinase complex that phosphorylates the repetitive C-terminus of RNA polymerase II
Gene Name:: CDK1
Uniprot ID:: P06493
Molecular weight:: 34081.1

References

Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Enzyme Details

3. Cell division protein kinase 2

General function:: Involved in protein kinase activity
Specific function:: Involved in the control of the cell cycle. Interacts with cyclins A, B1, B3, D, or E. Activity of CDK2 is maximal during S phase and G2
Gene Name:: CDK2
Uniprot ID:: P24941
Molecular weight:: 33929.2

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Enzyme Details

4. Cell division protein kinase 5

General function:: Involved in protein kinase activity
Specific function:: Probably involved in the control of the cell cycle. Interacts with D1 and D3-type G1 cyclins. Can phosphorylate histone H1, tau, MAP2 and NF-H and NF-M. Also interacts with p35 which activates the kinase
Gene Name:: CDK5
Uniprot ID:: Q00535
Molecular weight:: 33304.1

References

Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Showing metabocard for Olomoucine (HMDB0035233)

MOL for HMDB0035233 (Olomoucine)

3D MOL for HMDB0035233 (Olomoucine)

3D SDF for HMDB0035233 (Olomoucine)

3D-SDF for HMDB0035233 (Olomoucine)

PDB for HMDB0035233 (Olomoucine)

3D PDB for HMDB0035233 (Olomoucine)

SMILES for HMDB0035233 (Olomoucine)

INCHI for HMDB0035233 (Olomoucine)

Structure for HMDB0035233 (Olomoucine)

3D Structure for HMDB0035233 (Olomoucine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References

References