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Showing metabocard for trans-zeatin riboside diphosphate (HMDB0304507)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 10:18:53 UTC
Update Date2021-09-24 10:18:53 UTC
HMDB IDHMDB0304507
Secondary Accession NumbersNone
Metabolite Identification
Common Nametrans-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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304507 (trans-zeatin riboside diphosphate)


  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
Download

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

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
Download

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


  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

$$$$
Download

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

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
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PDB for HMDB0304507 (trans-zeatin riboside diphosphate)

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

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
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SMILES for HMDB0304507 (trans-zeatin riboside diphosphate)

CC(CO)=CCNC1=NC=NC2=C1N=CN2C1OC(COP([O-])(=O)OP([O-])([O-])=O)C(O)C1O
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INCHI for HMDB0304507 (trans-zeatin riboside diphosphate)

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
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View in JSmolView Stereo Labels
Synonyms
ValueSource
{[(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 acidGenerator
trans-Zeatin riboside diphosphoric acidGenerator
Chemical FormulaC15H20N5O11P2
Average Molecular Weight508.298
Monoisotopic Molecular Weight508.06510122
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 NumberNot 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 KeyMXFPFNSSZYNJGX-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.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPurine nucleotides
Sub ClassPurine ribonucleotides
Direct ParentPurine 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 FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.31ALOGPS
logP-4.6ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)1.77ChemAxon
pKa (Strongest Basic)4.85ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area247.33 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity107.96 m³·mol⁻¹ChemAxon
Polarizability44.87 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+205.90432859911
AllCCS[M+H-H2O]+204.13432859911
AllCCS[M+Na]+207.97132859911
AllCCS[M+NH4]+207.51432859911
AllCCS[M-H]-197.8832859911
AllCCS[M+Na-2H]-198.14532859911
AllCCS[M+HCOO]-198.58332859911
DeepCCS[M+H]+207.06330932474
DeepCCS[M-H]-204.66730932474
DeepCCS[M-2H]-237.78230932474
DeepCCS[M+Na]+213.40330932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
trans-zeatin riboside diphosphate,4TMS,isomer #1CC(=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)C3609.5Semi standard non polar33892256
trans-zeatin riboside diphosphate,4TMS,isomer #1CC(=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)C3606.0Standard non polar33892256
trans-zeatin riboside diphosphate,4TMS,isomer #1CC(=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)C4798.3Standard polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB031215
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available