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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:18:53 UTC

Update Date

2021-09-24 10:18:53 UTC

HMDB ID

HMDB0304507

Secondary Accession Numbers

None

Metabolite Identification

Common Name

trans-zeatin riboside diphosphate

Description

{[(3,4-dihydroxy-5-{6-[(4-hydroxy-3-methylbut-2-en-1-yl)amino]-9H-purin-9-yl}oxolan-2-yl)methyl phosphonato]oxy}phosphonate belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety. Based on a literature review very few articles have been published on {[(3,4-dihydroxy-5-{6-[(4-hydroxy-3-methylbut-2-en-1-yl)amino]-9H-purin-9-yl}oxolan-2-yl)methyl phosphonato]oxy}phosphonate.

Structure

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


  Mrv1533005141513032D          

 33 35  0  0  0  0            999 V2000
    5.4223    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -2.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -3.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728   -2.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591   -3.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084   -3.9098    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9933   -3.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234   -4.5773    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1758   -4.3947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896   -5.2152    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0033   -6.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9101   -5.3015    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2691   -5.1290    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7403   -1.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 22 33  1  0  0  0  0
 17 33  1  0  0  0  0
  8 13  1  0  0  0  0
M  CHG  3  27  -1  31  -1  32  -1
M  END

HMDB0304507
     RDKit          3D
trans-zeatin riboside diphosphate
 53 55  0  0  0  0  0  0  0  0999 V2000
   -7.1971   -1.7621    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6790   -0.4453   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5204   -0.4012   -0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7237   -1.6468   -1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4430   -1.4807   -0.3459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747   -0.4209   -0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596    0.4691   -1.6689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055    1.4727   -2.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403    1.6213   -1.3894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5138    0.7323   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640   -0.2775   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436   -0.9528    0.9136 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490   -0.3973    1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835    0.6467    0.3638 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264    1.5236    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417    1.2246   -0.6426 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062    1.5079   -0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    0.1954   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223   -0.4917   -1.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5406   -1.9520   -1.0914 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.9171   -2.1774    0.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699   -3.1963   -1.5635 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.8944   -1.9182   -2.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3031   -1.5207   -1.2576 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.4632   -1.6889   -2.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2423    0.0648   -0.7200 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.4980   -2.5506    0.0684 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.7930    2.1621    1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    1.8667    1.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895    1.5193    1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    2.2708    2.6124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4289    0.8050    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6080    0.9913    1.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2038   -1.6423    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5091   -2.2982    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3800   -2.4488   -0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1415    0.5575   -1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2401   -2.5264   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376   -1.7706   -2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418   -2.1449    0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804    2.1766   -2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559   -0.7574    1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3722    2.5757    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266    2.1513   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6658    0.3581    0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156   -0.4745    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063    3.2551    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5919    2.0650    2.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521    0.5138    1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4919    1.6232    3.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8858    1.7016   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4107    0.8145   -0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9557    0.4773    2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  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
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  2 32  1  0
 32 33  1  0
 11  6  1  0
 30 15  1  0
 14 10  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  8 41  1  0
 13 42  1  0
 15 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 28 47  1  0
 29 48  1  0
 30 49  1  0
 31 50  1  0
 32 51  1  0
 32 52  1  0
 33 53  1  0
M  CHG  3  22  -1  26  -1  27  -1
M  END


  Mrv1533005141513032D          

 33 35  0  0  0  0            999 V2000
    5.4223    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -2.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -3.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728   -2.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591   -3.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084   -3.9098    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9933   -3.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234   -4.5773    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1758   -4.3947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896   -5.2152    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0033   -6.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9101   -5.3015    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2691   -5.1290    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7403   -1.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 22 33  1  0  0  0  0
 17 33  1  0  0  0  0
  8 13  1  0  0  0  0
M  CHG  3  27  -1  31  -1  32  -1
M  END
> <DATABASE_ID>
HMDB0304507

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CO)=CCNC1=NC=NC2=C1N=CN2C1OC(COP([O-])(=O)OP([O-])([O-])=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N5O11P2/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(30-15)5-29-33(27,28)31-32(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,27,28)(H,16,17,18)(H2,24,25,26)/p-3

> <INCHI_KEY>
MXFPFNSSZYNJGX-UHFFFAOYSA-K

> <FORMULA>
C15H20N5O11P2

> <MOLECULAR_WEIGHT>
508.298

> <EXACT_MASS>
508.06510122

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
44.866258107219274

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3,4-dihydroxy-5-{6-[(4-hydroxy-3-methylbut-2-en-1-yl)amino]-9H-purin-9-yl}oxolan-2-yl)methyl phosphonato]oxy}phosphonate

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-4.586788408863054

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.200808228441232

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7713754290190424

> <JCHEM_PKA_STRONGEST_BASIC>
4.853922762379864

> <JCHEM_POLAR_SURFACE_AREA>
247.33

> <JCHEM_REFRACTIVITY>
107.96259999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3,4-dihydroxy-5-{6-[(4-hydroxy-3-methylbut-2-en-1-yl)amino]purin-9-yl}oxolan-2-yl)methyl phosphonato]oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304507
     RDKit          3D
trans-zeatin riboside diphosphate
 53 55  0  0  0  0  0  0  0  0999 V2000
   -7.1971   -1.7621    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6790   -0.4453   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5204   -0.4012   -0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7237   -1.6468   -1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4430   -1.4807   -0.3459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747   -0.4209   -0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596    0.4691   -1.6689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055    1.4727   -2.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403    1.6213   -1.3894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5138    0.7323   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640   -0.2775   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436   -0.9528    0.9136 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490   -0.3973    1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835    0.6467    0.3638 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264    1.5236    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417    1.2246   -0.6426 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062    1.5079   -0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    0.1954   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223   -0.4917   -1.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5406   -1.9520   -1.0914 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.9171   -2.1774    0.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699   -3.1963   -1.5635 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.8944   -1.9182   -2.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3031   -1.5207   -1.2576 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.4632   -1.6889   -2.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2423    0.0648   -0.7200 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.4980   -2.5506    0.0684 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.7930    2.1621    1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    1.8667    1.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895    1.5193    1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    2.2708    2.6124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4289    0.8050    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6080    0.9913    1.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2038   -1.6423    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5091   -2.2982    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3800   -2.4488   -0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1415    0.5575   -1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2401   -2.5264   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376   -1.7706   -2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418   -2.1449    0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804    2.1766   -2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559   -0.7574    1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3722    2.5757    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266    2.1513   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6658    0.3581    0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156   -0.4745    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063    3.2551    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5919    2.0650    2.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521    0.5138    1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4919    1.6232    3.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8858    1.7016   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4107    0.8145   -0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9557    0.4773    2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  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
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  2 32  1  0
 32 33  1  0
 11  6  1  0
 30 15  1  0
 14 10  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  8 41  1  0
 13 42  1  0
 15 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 28 47  1  0
 29 48  1  0
 30 49  1  0
 31 50  1  0
 32 51  1  0
 32 52  1  0
 33 53  1  0
M  CHG  3  22  -1  26  -1  27  -1
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      10.122   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.788   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.788   8.470   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.122   9.240   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.454   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       6.121   3.850   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       7.454   1.540   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       6.121  -0.770   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.322   2.016   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       3.322  -0.476   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.752  -3.186   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.292  -3.186   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.846  -4.432   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.322  -5.897   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.382  -3.956   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.136  -4.862   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.297  -6.393   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      -0.949  -7.298   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0      -1.854  -6.052   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.044  -8.544   0.000  0.00  0.00           O-1
HETATM   28  O   UNK     0      -2.195  -8.204   0.000  0.00  0.00           O+0
HETATM   29  P   UNK     0      -2.034  -9.735   0.000  0.00  0.00           P+0
HETATM   30  O   UNK     0      -1.873 -11.267   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -3.565  -9.896   0.000  0.00  0.00           O-1
HETATM   32  O   UNK     0      -0.502  -9.574   0.000  0.00  0.00           O-1
HETATM   33  O   UNK     0       1.382  -2.416   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14    8                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12   17                                                  
CONECT   17   16   18   33                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   33                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   22   17                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

COMPND    HMDB0304507
HETATM    1  C1  UNL     1      -7.197  -1.762   0.343  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.679  -0.445  -0.101  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.520  -0.401  -0.734  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.724  -1.647  -1.010  1.00  0.00           C  
HETATM    5  N1  UNL     1      -3.443  -1.481  -0.346  1.00  0.00           N  
HETATM    6  C5  UNL     1      -2.575  -0.421  -0.713  1.00  0.00           C  
HETATM    7  N2  UNL     1      -2.860   0.469  -1.669  1.00  0.00           N  
HETATM    8  C6  UNL     1      -2.006   1.473  -2.000  1.00  0.00           C  
HETATM    9  N3  UNL     1      -0.840   1.621  -1.389  1.00  0.00           N  
HETATM   10  C7  UNL     1      -0.514   0.732  -0.408  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.364  -0.278  -0.068  1.00  0.00           C  
HETATM   12  N4  UNL     1      -0.744  -0.953   0.914  1.00  0.00           N  
HETATM   13  C9  UNL     1       0.449  -0.397   1.187  1.00  0.00           C  
HETATM   14  N5  UNL     1       0.583   0.647   0.364  1.00  0.00           N  
HETATM   15  C10 UNL     1       1.726   1.524   0.326  1.00  0.00           C  
HETATM   16  O1  UNL     1       2.642   1.225  -0.643  1.00  0.00           O  
HETATM   17  C11 UNL     1       3.906   1.508  -0.199  1.00  0.00           C  
HETATM   18  C12 UNL     1       4.647   0.195  -0.037  1.00  0.00           C  
HETATM   19  O2  UNL     1       4.722  -0.492  -1.247  1.00  0.00           O  
HETATM   20  P1  UNL     1       5.541  -1.952  -1.091  1.00  0.00           P  
HETATM   21  O3  UNL     1       5.917  -2.177   0.344  1.00  0.00           O  
HETATM   22  O4  UNL     1       4.470  -3.196  -1.564  1.00  0.00           O1-
HETATM   23  O5  UNL     1       6.894  -1.918  -2.102  1.00  0.00           O  
HETATM   24  P2  UNL     1       8.303  -1.521  -1.258  1.00  0.00           P  
HETATM   25  O6  UNL     1       9.463  -1.689  -2.219  1.00  0.00           O  
HETATM   26  O7  UNL     1       8.242   0.065  -0.720  1.00  0.00           O1-
HETATM   27  O8  UNL     1       8.498  -2.551   0.068  1.00  0.00           O1-
HETATM   28  C13 UNL     1       3.793   2.162   1.161  1.00  0.00           C  
HETATM   29  O9  UNL     1       4.857   1.867   1.978  1.00  0.00           O  
HETATM   30  C14 UNL     1       2.490   1.519   1.648  1.00  0.00           C  
HETATM   31  O10 UNL     1       1.866   2.271   2.612  1.00  0.00           O  
HETATM   32  C15 UNL     1      -7.429   0.805   0.149  1.00  0.00           C  
HETATM   33  O11 UNL     1      -7.608   0.991   1.538  1.00  0.00           O  
HETATM   34  H1  UNL     1      -8.204  -1.642   0.827  1.00  0.00           H  
HETATM   35  H2  UNL     1      -6.509  -2.298   1.020  1.00  0.00           H  
HETATM   36  H3  UNL     1      -7.380  -2.449  -0.518  1.00  0.00           H  
HETATM   37  H4  UNL     1      -5.142   0.557  -1.059  1.00  0.00           H  
HETATM   38  H5  UNL     1      -5.240  -2.526  -0.579  1.00  0.00           H  
HETATM   39  H6  UNL     1      -4.538  -1.771  -2.093  1.00  0.00           H  
HETATM   40  H7  UNL     1      -3.142  -2.145   0.417  1.00  0.00           H  
HETATM   41  H8  UNL     1      -2.280   2.177  -2.788  1.00  0.00           H  
HETATM   42  H9  UNL     1       1.156  -0.757   1.950  1.00  0.00           H  
HETATM   43  H10 UNL     1       1.372   2.576   0.187  1.00  0.00           H  
HETATM   44  H11 UNL     1       4.427   2.151  -0.929  1.00  0.00           H  
HETATM   45  H12 UNL     1       5.666   0.358   0.396  1.00  0.00           H  
HETATM   46  H13 UNL     1       4.116  -0.474   0.670  1.00  0.00           H  
HETATM   47  H14 UNL     1       3.606   3.255   1.049  1.00  0.00           H  
HETATM   48  H15 UNL     1       4.592   2.065   2.908  1.00  0.00           H  
HETATM   49  H16 UNL     1       2.752   0.514   1.983  1.00  0.00           H  
HETATM   50  H17 UNL     1       1.492   1.623   3.292  1.00  0.00           H  
HETATM   51  H18 UNL     1      -6.886   1.702  -0.198  1.00  0.00           H  
HETATM   52  H19 UNL     1      -8.411   0.815  -0.377  1.00  0.00           H  
HETATM   53  H20 UNL     1      -6.956   0.477   2.066  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    3   32
CONECT    3    4   37
CONECT    4    5   38   39
CONECT    5    6   40
CONECT    6    7    7   11
CONECT    7    8
CONECT    8    9    9   41
CONECT    9   10
CONECT   10   11   11   14
CONECT   11   12
CONECT   12   13   13
CONECT   13   14   42
CONECT   14   15
CONECT   15   16   30   43
CONECT   16   17
CONECT   17   18   28   44
CONECT   18   19   45   46
CONECT   19   20
CONECT   20   21   21   22   23
CONECT   23   24
CONECT   24   25   25   26   27
CONECT   28   29   30   47
CONECT   29   48
CONECT   30   31   49
CONECT   31   50
CONECT   32   33   51   52
CONECT   33   53
END

HMDB0304507
     RDKit          3D
trans-zeatin riboside diphosphate
 53 55  0  0  0  0  0  0  0  0999 V2000
   -7.1971   -1.7621    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6790   -0.4453   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5204   -0.4012   -0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7237   -1.6468   -1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4430   -1.4807   -0.3459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747   -0.4209   -0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596    0.4691   -1.6689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055    1.4727   -2.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403    1.6213   -1.3894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5138    0.7323   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640   -0.2775   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436   -0.9528    0.9136 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490   -0.3973    1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835    0.6467    0.3638 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264    1.5236    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417    1.2246   -0.6426 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062    1.5079   -0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    0.1954   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223   -0.4917   -1.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5406   -1.9520   -1.0914 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.9171   -2.1774    0.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699   -3.1963   -1.5635 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.8944   -1.9182   -2.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3031   -1.5207   -1.2576 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.4632   -1.6889   -2.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2423    0.0648   -0.7200 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.4980   -2.5506    0.0684 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.7930    2.1621    1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    1.8667    1.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895    1.5193    1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    2.2708    2.6124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4289    0.8050    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6080    0.9913    1.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2038   -1.6423    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5091   -2.2982    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3800   -2.4488   -0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1415    0.5575   -1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2401   -2.5264   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376   -1.7706   -2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418   -2.1449    0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804    2.1766   -2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559   -0.7574    1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3722    2.5757    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266    2.1513   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6658    0.3581    0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156   -0.4745    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063    3.2551    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5919    2.0650    2.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521    0.5138    1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4919    1.6232    3.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8858    1.7016   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4107    0.8145   -0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9557    0.4773    2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  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
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  2 32  1  0
 32 33  1  0
 11  6  1  0
 30 15  1  0
 14 10  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  8 41  1  0
 13 42  1  0
 15 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 28 47  1  0
 29 48  1  0
 30 49  1  0
 31 50  1  0
 32 51  1  0
 32 52  1  0
 33 53  1  0
M  CHG  3  22  -1  26  -1  27  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
{[(3,4-dihydroxy-5-{6-[(4-hydroxy-3-methylbut-2-en-1-yl)amino]-9H-purin-9-yl}oxolan-2-yl)methyl phosphonato]oxy}phosphonic acid	Generator
trans-Zeatin riboside diphosphoric acid	Generator

Chemical Formula

C₁₅H₂₀N₅O₁₁P₂

Average Molecular Weight

508.298

Monoisotopic Molecular Weight

508.06510122

IUPAC Name

{[(3,4-dihydroxy-5-{6-[(4-hydroxy-3-methylbut-2-en-1-yl)amino]-9H-purin-9-yl}oxolan-2-yl)methyl phosphonato]oxy}phosphonate

Traditional Name

[(3,4-dihydroxy-5-{6-[(4-hydroxy-3-methylbut-2-en-1-yl)amino]purin-9-yl}oxolan-2-yl)methyl phosphonato]oxyphosphonate

CAS Registry Number

Not Available

SMILES

CC(CO)=CCNC1=NC=NC2=C1N=CN2C1OC(COP([O-])(=O)OP([O-])([O-])=O)C(O)C1O

InChI Identifier

InChI=1S/C15H23N5O11P2/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(30-15)5-29-33(27,28)31-32(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,27,28)(H,16,17,18)(H2,24,25,26)/p-3

InChI Key

MXFPFNSSZYNJGX-UHFFFAOYSA-K

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside diphosphates

Alternative Parents

Substituents

Purine ribonucleoside diphosphate
Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-alkylaminopurine
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Imidazopyrimidine
Purine
Aminopyrimidine
Secondary aliphatic/aromatic amine
Imidolactam
Alkyl phosphate
Monosaccharide
N-substituted imidazole
Pyrimidine
Organic phosphoric acid derivative
Phosphoric acid ester
Azole
Imidazole
Tetrahydrofuran
Heteroaromatic compound
Secondary alcohol
Azacycle
Organoheterocyclic compound
Secondary amine
Oxacycle
Organic oxide
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Primary alcohol
Organooxygen compound
Organopnictogen compound
Amine
Organonitrogen compound
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a small molecule (CPD-4204 )

Ontology

Not Available

Exogenous (HMDB: HMDB0304507)

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

Not Available

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	-0.31	ALOGPS
logP	-4.6	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	1.77	ChemAxon
pKa (Strongest Basic)	4.85	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	247.33 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	107.96 m³·mol⁻¹	ChemAxon
Polarizability	44.87 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	205.904	32859911
AllCCS	[M+H-H2O]+	204.134	32859911
AllCCS	[M+Na]+	207.971	32859911
AllCCS	[M+NH4]+	207.514	32859911
AllCCS	[M-H]-	197.88	32859911
AllCCS	[M+Na-2H]-	198.145	32859911
AllCCS	[M+HCOO]-	198.583	32859911
DeepCCS	[M+H]+	207.063	30932474
DeepCCS	[M-H]-	204.667	30932474
DeepCCS	[M-2H]-	237.782	30932474
DeepCCS	[M+Na]+	213.403	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.1903 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.74 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1780.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	175.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	95.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	136.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	56.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	324.0 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	339.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	381.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	656.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	296.6 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	1002.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	210.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	199.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	341.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	271.0 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	166.8 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
trans-zeatin riboside diphosphate,4TMS,isomer #1	CC(=CCN(C1=NC=NC2=C1N=CN2C1OC(COP(=O)([O-])OP(=O)([O-])[O-])C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C)CO[Si](C)(C)C	3609.5	Semi standard non polar	33892256
trans-zeatin riboside diphosphate,4TMS,isomer #1	CC(=CCN(C1=NC=NC2=C1N=CN2C1OC(COP(=O)([O-])OP(=O)([O-])[O-])C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C)CO[Si](C)(C)C	3606.0	Standard non polar	33892256
trans-zeatin riboside diphosphate,4TMS,isomer #1	CC(=CCN(C1=NC=NC2=C1N=CN2C1OC(COP(=O)([O-])OP(=O)([O-])[O-])C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C)CO[Si](C)(C)C	4798.3	Standard polar	33892256

Spectra

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

FDB031215

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

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 diphosphate (HMDB0304507)

MOL for HMDB0304507 (trans-zeatin riboside diphosphate)

3D MOL for HMDB0304507 (trans-zeatin riboside diphosphate)

3D SDF for HMDB0304507 (trans-zeatin riboside diphosphate)

3D-SDF for HMDB0304507 (trans-zeatin riboside diphosphate)

PDB for HMDB0304507 (trans-zeatin riboside diphosphate)

3D PDB for HMDB0304507 (trans-zeatin riboside diphosphate)

SMILES for HMDB0304507 (trans-zeatin riboside diphosphate)

INCHI for HMDB0304507 (trans-zeatin riboside diphosphate)

Structure for HMDB0304507 (trans-zeatin riboside diphosphate)

3D Structure for HMDB0304507 (trans-zeatin riboside diphosphate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized