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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:18:24 UTC

Update Date

2021-09-24 10:18:24 UTC

HMDB ID

HMDB0304506

Secondary Accession Numbers

None

Metabolite Identification

Common Name

trans-zeatin riboside

Description

Trans-zeatin riboside, also known as (E)-N-(4-hydroxy-3-methyl-2-butenyl)adenosine or 9-beta-D-ribofuranosyl-trans-zeatin, is a member of the class of compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. Trans-zeatin riboside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Trans-zeatin riboside can be found in a number of food items such as winter squash, plains prickly pear, dill, and common buckwheat, which makes trans-zeatin riboside a potential biomarker for the consumption of these food products.

Structure

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

HMDB0304506
     RDKit          3D
trans-zeatin riboside
 46 48  0  0  0  0  0  0  0  0999 V2000
    6.0294    1.0347   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0151    0.2534    0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    0.2799    1.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375    1.0616    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152    0.1635    0.6533 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445    0.6306    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1766    1.9430   -0.0222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023    2.4287   -0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296    1.5936   -0.5879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9296    0.2807   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.2089    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1570   -1.5250    0.2215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1184   -1.8762   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647   -0.7679   -0.4334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545   -0.6728   -0.8379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6257    0.6109   -0.5976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0004    0.4878   -0.6943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6528    1.6338    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0450    1.4976   -0.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3659   -0.8288   -0.0530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2585   -1.5496   -0.8346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0438   -1.5261    0.0503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0816   -2.8255   -0.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2125   -0.5477    0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4595   -1.4783   -0.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314    0.7390   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9945    0.7944   -1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    2.1338   -0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249   -0.2694    2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    1.8263    1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8873    1.5831   -0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220   -0.8546    0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237    3.4998   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4815   -2.9094   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3141   -0.8993   -1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3102    0.4606   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584    1.6065    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3241    2.5694   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2764    0.5554   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7866   -0.6121    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7032   -2.1847   -1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6549   -1.4573    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263   -3.4257    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9543   -1.0224    1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0763    0.1473    1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1315   -2.3739    0.2674 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  2  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
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  2 24  1  0
 24 25  1  0
 11  6  1  0
 22 15  1  0
 14 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
 13 34  1  0
 15 35  1  6
 17 36  1  6
 18 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  1
 21 41  1  0
 22 42  1  1
 23 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
M  END


  Mrv1652309272007322D          

 25 27  0  0  0  0            999 V2000
 9994.9229 9997.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2085 9997.5530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2085 9996.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.9229 9996.3154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6374 9996.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6374 9997.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4220 9996.4729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9070 9997.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4221 9997.8078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6769 9995.6883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.1920 9995.0208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.6769 9994.3534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.4615 9994.6083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.4615 9995.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1289 9994.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8826 9994.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.9229 9998.7905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2075 9999.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.4919 9998.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.7766 9999.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.0612 9998.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.3456 9999.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.776610000.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3670 9995.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4219 9993.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  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
  8  9  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  5  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  6  0  0  0
 17 18  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
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
  1 17  1  0  0  0  0
 10  7  1  6  0  0  0
 11 24  1  1  0  0  0
 12 25  1  1  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304506

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CO)=C/CNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1

> <INCHI_KEY>
GOSWTRUMMSCNCW-HNNGNKQASA-N

> <FORMULA>
C15H21N5O5

> <MOLECULAR_WEIGHT>
351.3577

> <EXACT_MASS>
351.154268807

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.133938729084804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-(6-{[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]amino}-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-1.708784857333333

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.868550575327028

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.453119668971691

> <JCHEM_PKA_STRONGEST_BASIC>
3.7015539782741884

> <JCHEM_POLAR_SURFACE_AREA>
145.78

> <JCHEM_REFRACTIVITY>
89.58189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-zeatin riboside

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304506
     RDKit          3D
trans-zeatin riboside
 46 48  0  0  0  0  0  0  0  0999 V2000
    6.0294    1.0347   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0151    0.2534    0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    0.2799    1.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375    1.0616    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152    0.1635    0.6533 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445    0.6306    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1766    1.9430   -0.0222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023    2.4287   -0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296    1.5936   -0.5879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9296    0.2807   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.2089    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1570   -1.5250    0.2215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1184   -1.8762   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647   -0.7679   -0.4334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545   -0.6728   -0.8379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6257    0.6109   -0.5976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0004    0.4878   -0.6943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6528    1.6338    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0450    1.4976   -0.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3659   -0.8288   -0.0530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2585   -1.5496   -0.8346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0438   -1.5261    0.0503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0816   -2.8255   -0.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2125   -0.5477    0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4595   -1.4783   -0.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314    0.7390   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9945    0.7944   -1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    2.1338   -0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249   -0.2694    2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    1.8263    1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8873    1.5831   -0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220   -0.8546    0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237    3.4998   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4815   -2.9094   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3141   -0.8993   -1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3102    0.4606   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584    1.6065    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3241    2.5694   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2764    0.5554   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7866   -0.6121    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7032   -2.1847   -1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6549   -1.4573    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263   -3.4257    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9543   -1.0224    1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0763    0.1473    1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1315   -2.3739    0.2674 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  2  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
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  2 24  1  0
 24 25  1  0
 11  6  1  0
 22 15  1  0
 14 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
 13 34  1  0
 15 35  1  6
 17 36  1  6
 18 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  1
 21 41  1  0
 22 42  1  1
 23 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8657.1898662.869   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8655.8568662.099   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8655.8568660.559   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0    8657.1898659.789   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0    8658.5238660.559   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8658.5238662.099   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0    8659.9888660.083   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0    8660.8938661.329   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0    8659.9888662.575   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0    8660.4648658.618   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8659.5588657.372   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8660.4648656.126   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8661.9288656.602   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0    8661.9288658.142   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0    8663.1748655.697   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0    8664.5818656.323   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0    8657.1898664.409   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0    8655.8548665.176   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8654.5188664.409   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8653.1838665.176   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8651.8488664.409   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0    8650.5128665.176   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0    8653.1838666.721   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0    8658.0188657.372   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0    8659.9888654.662   0.000  0.00  0.00           O+0
CONECT    1    6    2   17                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    6    4    7                                                  
CONECT    6    5    1    9                                                  
CONECT    7    8    5   10                                                  
CONECT    8    9    7                                                       
CONECT    9    8    6                                                       
CONECT   10   11   14    7                                                  
CONECT   11   12   10   24                                                  
CONECT   12   11   13   25                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   10                                                       
CONECT   15   13   16                                                       
CONECT   16   15                                                            
CONECT   17   18    1                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20                                                            
CONECT   24   11                                                            
CONECT   25   12                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0304506
HETATM    1  C1  UNL     1       6.029   1.035  -0.703  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.015   0.253   0.550  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.898   0.280   1.276  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.738   1.062   0.831  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.615   0.163   0.653  1.00  0.00           N  
HETATM    6  C5  UNL     1       1.344   0.631   0.225  1.00  0.00           C  
HETATM    7  N2  UNL     1       1.177   1.943  -0.022  1.00  0.00           N  
HETATM    8  C6  UNL     1      -0.002   2.429  -0.427  1.00  0.00           C  
HETATM    9  N3  UNL     1      -1.030   1.594  -0.588  1.00  0.00           N  
HETATM   10  C7  UNL     1      -0.930   0.281  -0.359  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.290  -0.209   0.058  1.00  0.00           C  
HETATM   12  N4  UNL     1       0.157  -1.525   0.222  1.00  0.00           N  
HETATM   13  C9  UNL     1      -1.118  -1.876  -0.083  1.00  0.00           C  
HETATM   14  N5  UNL     1      -1.765  -0.768  -0.433  1.00  0.00           N  
HETATM   15  C10 UNL     1      -3.155  -0.673  -0.838  1.00  0.00           C  
HETATM   16  O1  UNL     1      -3.626   0.611  -0.598  1.00  0.00           O  
HETATM   17  C11 UNL     1      -5.000   0.488  -0.694  1.00  0.00           C  
HETATM   18  C12 UNL     1      -5.653   1.634   0.066  1.00  0.00           C  
HETATM   19  O2  UNL     1      -7.045   1.498  -0.040  1.00  0.00           O  
HETATM   20  C13 UNL     1      -5.366  -0.829  -0.053  1.00  0.00           C  
HETATM   21  O3  UNL     1      -6.259  -1.550  -0.835  1.00  0.00           O  
HETATM   22  C14 UNL     1      -4.044  -1.526   0.050  1.00  0.00           C  
HETATM   23  O4  UNL     1      -4.082  -2.825  -0.430  1.00  0.00           O  
HETATM   24  C15 UNL     1       7.212  -0.548   1.000  1.00  0.00           C  
HETATM   25  O5  UNL     1       7.459  -1.478  -0.006  1.00  0.00           O  
HETATM   26  H1  UNL     1       5.231   0.739  -1.412  1.00  0.00           H  
HETATM   27  H2  UNL     1       6.995   0.794  -1.234  1.00  0.00           H  
HETATM   28  H3  UNL     1       6.061   2.134  -0.538  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.825  -0.269   2.199  1.00  0.00           H  
HETATM   30  H5  UNL     1       3.415   1.826   1.568  1.00  0.00           H  
HETATM   31  H6  UNL     1       3.887   1.583  -0.125  1.00  0.00           H  
HETATM   32  H7  UNL     1       2.722  -0.855   0.839  1.00  0.00           H  
HETATM   33  H8  UNL     1      -0.124   3.500  -0.625  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.482  -2.909  -0.027  1.00  0.00           H  
HETATM   35  H10 UNL     1      -3.314  -0.899  -1.899  1.00  0.00           H  
HETATM   36  H11 UNL     1      -5.310   0.461  -1.741  1.00  0.00           H  
HETATM   37  H12 UNL     1      -5.358   1.606   1.117  1.00  0.00           H  
HETATM   38  H13 UNL     1      -5.324   2.569  -0.455  1.00  0.00           H  
HETATM   39  H14 UNL     1      -7.276   0.555  -0.253  1.00  0.00           H  
HETATM   40  H15 UNL     1      -5.787  -0.612   0.959  1.00  0.00           H  
HETATM   41  H16 UNL     1      -5.703  -2.185  -1.379  1.00  0.00           H  
HETATM   42  H17 UNL     1      -3.655  -1.457   1.088  1.00  0.00           H  
HETATM   43  H18 UNL     1      -3.826  -3.426   0.315  1.00  0.00           H  
HETATM   44  H19 UNL     1       6.954  -1.022   1.966  1.00  0.00           H  
HETATM   45  H20 UNL     1       8.076   0.147   1.109  1.00  0.00           H  
HETATM   46  H21 UNL     1       7.132  -2.374   0.267  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3   24
CONECT    3    4   29
CONECT    4    5   30   31
CONECT    5    6   32
CONECT    6    7    7   11
CONECT    7    8
CONECT    8    9    9   33
CONECT    9   10
CONECT   10   11   11   14
CONECT   11   12
CONECT   12   13   13
CONECT   13   14   34
CONECT   14   15
CONECT   15   16   22   35
CONECT   16   17
CONECT   17   18   20   36
CONECT   18   19   37   38
CONECT   19   39
CONECT   20   21   22   40
CONECT   21   41
CONECT   22   23   42
CONECT   23   43
CONECT   24   25   44   45
CONECT   25   46
END

HMDB0304506
     RDKit          3D
trans-zeatin riboside
 46 48  0  0  0  0  0  0  0  0999 V2000
    6.0294    1.0347   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0151    0.2534    0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    0.2799    1.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375    1.0616    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152    0.1635    0.6533 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445    0.6306    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1766    1.9430   -0.0222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023    2.4287   -0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296    1.5936   -0.5879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9296    0.2807   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.2089    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1570   -1.5250    0.2215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1184   -1.8762   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647   -0.7679   -0.4334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545   -0.6728   -0.8379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6257    0.6109   -0.5976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0004    0.4878   -0.6943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6528    1.6338    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0450    1.4976   -0.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3659   -0.8288   -0.0530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2585   -1.5496   -0.8346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0438   -1.5261    0.0503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0816   -2.8255   -0.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2125   -0.5477    0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4595   -1.4783   -0.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314    0.7390   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9945    0.7944   -1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    2.1338   -0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249   -0.2694    2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    1.8263    1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8873    1.5831   -0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220   -0.8546    0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237    3.4998   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4815   -2.9094   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3141   -0.8993   -1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3102    0.4606   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584    1.6065    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3241    2.5694   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2764    0.5554   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7866   -0.6121    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7032   -2.1847   -1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6549   -1.4573    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263   -3.4257    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9543   -1.0224    1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0763    0.1473    1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1315   -2.3739    0.2674 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  2  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
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  2 24  1  0
 24 25  1  0
 11  6  1  0
 22 15  1  0
 14 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
 13 34  1  0
 15 35  1  6
 17 36  1  6
 18 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  1
 21 41  1  0
 22 42  1  1
 23 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(e)-N-(4-Hydroxy-3-methyl-2-butenyl)adenosine	ChEBI
9-beta-D-Ribofuranosyl-trans-zeatin	ChEBI
9-beta-D-Ribosyl-trans-zeatin	ChEBI
trans-Zeatin 9-beta-D-ribofuranoside	ChEBI
Zeatin riboside	ChEBI
9-b-D-Ribofuranosyl-trans-zeatin	Generator
9-Β-D-ribofuranosyl-trans-zeatin	Generator
9-b-D-Ribosyl-trans-zeatin	Generator
9-Β-D-ribosyl-trans-zeatin	Generator
trans-Zeatin 9-b-D-ribofuranoside	Generator
trans-Zeatin 9-β-D-ribofuranoside	Generator
Ribosylzeatin	MeSH
Zeatin riboside, (e)-isomer	MeSH
N-(4-Hydroxy-3-methyl-2-butenyl)adenosine	MeSH
Zeatin riboside, (cis-(Z))-isomer	MeSH
N-[(2E)-4-Hydroxy-3-methyl-2-buten-1-yl]adenosine	PhytoBank
6-(4-Hydroxy-3-methyl-trans-2-butenylamino)-9-beta-D-ribofuranosylpurine	PhytoBank
6-(4-Hydroxy-3-methyl-trans-2-butenylamino)-9-β-D-ribofuranosylpurine	PhytoBank
9-Ribosyl-trans-zeatin	PhytoBank
9-beta-D-Ribofuranosylzeatin	PhytoBank
9-β-D-Ribofuranosylzeatin	PhytoBank
N6-(4-Hydroxy-3-methylbut-2-trans-enyl)adenosine	PhytoBank
N6-(trans-4-Hydroxy-3-methylbut-2-enyl)adenosine	PhytoBank
Ribosyl-trans-zeatin	PhytoBank
Zeatin ribonucleoside	PhytoBank
Zeatin 9-riboside	PhytoBank
Zeatin 9-beta-ribonucleoside	PhytoBank
Zeatin 9-β-ribonucleoside	PhytoBank
Zeatin-9-beta-D-ribofuranoside	PhytoBank
Zeatin-9-β-D-ribofuranoside	PhytoBank
trans-Zeatin 9-riboside	PhytoBank
trans-Zeatin riboside	PhytoBank

Chemical Formula

C₁₅H₂₁N₅O₅

Average Molecular Weight

351.3577

Monoisotopic Molecular Weight

351.154268807

IUPAC Name

(2R,3R,4S,5R)-2-(6-{[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]amino}-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

Traditional Name

trans-zeatin riboside

CAS Registry Number

Not Available

SMILES

C\C(CO)=C/CNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1

InChI Key

GOSWTRUMMSCNCW-HNNGNKQASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Not Available

Direct Parent

Purine nucleosides

Alternative Parents

Substituents

Purine nucleoside
Glycosyl compound
N-glycosyl compound
6-alkylaminopurine
6-aminopurine
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Secondary aliphatic/aromatic amine
Monosaccharide
N-substituted imidazole
Pyrimidine
Imidolactam
Tetrahydrofuran
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Azacycle
Secondary amine
Oxacycle
Amine
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

nucleoside analogue (CHEBI:71693 )
9-ribosylzeatin (CHEBI:71693 )

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

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

Fruit

Pome

Drupe

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

Tropical fruit

Berry

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

Other fruit

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

Citrus

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

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

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

Root vegetable

Cabbage

Leaf vegetable

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

Mushroom

Tuber

Onion-family vegetable

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

Other vegetable

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

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

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

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

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

Gourd

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

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Cytokinins Degradation (PathBank: SMP0012058)

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.39	ALOGPS
logP	-1.7	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	12.45	ChemAxon
pKa (Strongest Basic)	3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.78 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	89.58 m³·mol⁻¹	ChemAxon
Polarizability	36.13 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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
AllCCS	[M+H]+	182.526	32859911
AllCCS	[M+H-H2O]+	179.796	32859911
AllCCS	[M+Na]+	185.764	32859911
AllCCS	[M+NH4]+	185.043	32859911
AllCCS	[M-H]-	180.758	32859911
AllCCS	[M+Na-2H]-	180.763	32859911
AllCCS	[M+HCOO]-	180.902	32859911
DeepCCS	[M+H]+	180.548	30932474
DeepCCS	[M-H]-	178.153	30932474
DeepCCS	[M-2H]-	211.128	30932474
DeepCCS	[M+Na]+	187.231	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
trans-zeatin riboside,5TMS,isomer #1	C/C(=C\CN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C)CO[Si](C)(C)C	3064.1	Semi standard non polar	33892256
trans-zeatin riboside,5TMS,isomer #1	C/C(=C\CN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C)CO[Si](C)(C)C	2950.8	Standard non polar	33892256
trans-zeatin riboside,5TMS,isomer #1	C/C(=C\CN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C)CO[Si](C)(C)C	3703.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - trans-zeatin riboside GC-MS (4 TMS)	splash10-0udi-1960010000-d4c0888291d7c760555b	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - trans-zeatin riboside GC-MS (5 TMS)	splash10-0fl0-0981000000-487416c0dd63aca8c096	2014-06-16	HMDB team, MONA, MassBank	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-zeatin riboside 10V, Positive-QTOF	splash10-0fk9-1095000000-e69a8f1cb17def92a4a2	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-zeatin riboside 20V, Positive-QTOF	splash10-0uk9-1290000000-b738c49b8759386cef28	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-zeatin riboside 40V, Positive-QTOF	splash10-0fl9-9560000000-0afd15299fe7e2b97bc3	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-zeatin riboside 10V, Negative-QTOF	splash10-0uxr-0069000000-52a828475d9b09a90b67	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-zeatin riboside 20V, Negative-QTOF	splash10-0gb9-0390000000-8892d955975636a40263	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-zeatin riboside 40V, Negative-QTOF	splash10-001i-0920000000-093f9d90276684927277	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-zeatin riboside 10V, Positive-QTOF	splash10-0uk9-0069000000-b5ce3824980d905d017b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-zeatin riboside 20V, Positive-QTOF	splash10-0uk9-0591000000-e7fffc9afe48c99d4c92	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-zeatin riboside 40V, Positive-QTOF	splash10-0f79-2970000000-a00f955f9107cd2bf526	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-zeatin riboside 10V, Negative-QTOF	splash10-0udi-0019000000-b3dfb6ba4f8af83ddf51	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-zeatin riboside 20V, Negative-QTOF	splash10-0zg0-2492000000-e3efb65eaacbf3a0c825	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-zeatin riboside 40V, Negative-QTOF	splash10-0ue9-0960000000-4f16515a46c86a203379	2021-10-21	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

71693

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 trans-zeatin riboside (HMDB0304506)

MOL for HMDB0304506 (trans-zeatin riboside)

3D MOL for HMDB0304506 (trans-zeatin riboside)

3D SDF for HMDB0304506 (trans-zeatin riboside)

3D-SDF for HMDB0304506 (trans-zeatin riboside)

PDB for HMDB0304506 (trans-zeatin riboside)

3D PDB for HMDB0304506 (trans-zeatin riboside)

SMILES for HMDB0304506 (trans-zeatin riboside)

INCHI for HMDB0304506 (trans-zeatin riboside)

Structure for HMDB0304506 (trans-zeatin riboside)

3D Structure for HMDB0304506 (trans-zeatin riboside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra