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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 08:40:13 UTC

Update Date

2021-09-24 08:40:13 UTC

HMDB ID

HMDB0304291

Secondary Accession Numbers

None

Metabolite Identification

Common Name

cis-zeatin riboside

Description

Cis-zeatin riboside 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. Cis-zeatin riboside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Cis-zeatin riboside can be found in a number of food items such as american pokeweed, sesbania flower, moth bean, and common chokecherry, which makes cis-zeatin riboside a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533007131514152D          

 26 28  0  0  0  0            999 V2000
    2.6378    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16  3  1  0  0  0  0
 16 13  1  0  0  0  0
 17  6  2  0  0  0  0
 17 13  1  0  0  0  0
 18  6  1  0  0  0  0
 18 14  2  0  0  0  0
 19  7  2  0  0  0  0
 19 10  1  0  0  0  0
 20  7  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21  4  1  0  0  0  0
 22  5  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25  9  1  0  0  0  0
 25 15  1  0  0  0  0
 26  2  1  0  0  0  0
M  END

HMDB0304291
     RDKit          3D
cis-zeatin riboside
 46 48  0  0  0  0  0  0  0  0999 V2000
   -7.4172   -0.8704   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9241   -0.5836   -0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1444   -1.3795    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7512   -1.4764    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7549   -0.5717    0.0116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718   -1.0002    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738   -2.2211    0.6833 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131   -2.6164    0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520   -1.7862    0.5446 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707   -0.5651    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414   -0.1508   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577    1.0990   -0.6121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9389    1.4867   -0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253    0.4735   -0.3373 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620    0.5761   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042   -0.3624    0.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1091    0.1357    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9937   -0.6498    1.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2613   -0.0667    1.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8910    1.5477    0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    1.5036    2.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6487    1.9382    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144    2.7344   -0.9981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4906    0.5663   -1.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9717    0.2771   -2.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5457   -1.9599   -0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347   -0.3848    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8232   -0.5167   -1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7403   -2.2503    0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6783   -1.5747    1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256   -2.5544    0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707    0.3750   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209   -3.6055    1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954    2.4650   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172    0.4591   -1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5164    0.1281   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0957   -1.6735    0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5864   -0.6589    2.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7842    0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7367    2.2176    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659    2.1978    2.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9051    2.4589    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    2.8618   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0698    1.4956   -1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4510    0.7465   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5620    0.9512   -3.3045 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  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
M  END


  Mrv1533007131514152D          

 26 28  0  0  0  0            999 V2000
    2.6378    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16  3  1  0  0  0  0
 16 13  1  0  0  0  0
 17  6  2  0  0  0  0
 17 13  1  0  0  0  0
 18  6  1  0  0  0  0
 18 14  2  0  0  0  0
 19  7  2  0  0  0  0
 19 10  1  0  0  0  0
 20  7  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21  4  1  0  0  0  0
 22  5  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25  9  1  0  0  0  0
 25 15  1  0  0  0  0
 26  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304291

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CNC1=C2N=CN(C3OC(CO)C(O)C3O)C2=NC=N1)=C(/C)CO

> <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-

> <INCHI_KEY>
GOSWTRUMMSCNCW-WAPJZHGLSA-N

> <FORMULA>
C15H21N5O5

> <MOLECULAR_WEIGHT>
351.363

> <EXACT_MASS>
351.154268796

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.6771232755215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(6-{[(2Z)-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>
13.868550575645582

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.45311967853035

> <JCHEM_PKA_STRONGEST_BASIC>
4.845121650067013

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304291
     RDKit          3D
cis-zeatin riboside
 46 48  0  0  0  0  0  0  0  0999 V2000
   -7.4172   -0.8704   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9241   -0.5836   -0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1444   -1.3795    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7512   -1.4764    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7549   -0.5717    0.0116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718   -1.0002    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738   -2.2211    0.6833 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131   -2.6164    0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520   -1.7862    0.5446 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707   -0.5651    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414   -0.1508   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577    1.0990   -0.6121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9389    1.4867   -0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253    0.4735   -0.3373 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620    0.5761   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042   -0.3624    0.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1091    0.1357    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9937   -0.6498    1.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2613   -0.0667    1.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8910    1.5477    0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    1.5036    2.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6487    1.9382    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144    2.7344   -0.9981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4906    0.5663   -1.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9717    0.2771   -2.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5457   -1.9599   -0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347   -0.3848    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8232   -0.5167   -1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7403   -2.2503    0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6783   -1.5747    1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256   -2.5544    0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707    0.3750   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209   -3.6055    1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954    2.4650   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172    0.4591   -1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5164    0.1281   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0957   -1.6735    0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5864   -0.6589    2.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7842    0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7367    2.2176    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659    2.1978    2.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9051    2.4589    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    2.8618   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0698    1.4956   -1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4510    0.7465   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5620    0.9512   -3.3045 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  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       4.924  10.543   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   8.233   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.590   8.233   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.061  -2.789   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.924   9.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.185  -1.884   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.650  -2.359   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.555  -1.114   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.924   5.923   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       6.258   3.613   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       4.924   1.303   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       2.257   9.003   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.900  -4.320   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.126  -3.824   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.095  -1.114   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.185  -0.344   0.000  0.00  0.00           O+0
HETATM   26  H   UNK     0       7.591   9.003   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2    3    8   26                                                  
CONECT    3    2   16                                                       
CONECT    4    8   21                                                       
CONECT    5    9   22                                                       
CONECT    6   17   18                                                       
CONECT    7   19   20                                                       
CONECT    8    1    2    4                                                  
CONECT    9    5   11   25                                                  
CONECT   10   13   14   19                                                  
CONECT   11    9   12   23                                                  
CONECT   12   11   15   24                                                  
CONECT   13   10   16   17                                                  
CONECT   14   10   18   20                                                  
CONECT   15   12   20   25                                                  
CONECT   16    3   13                                                       
CONECT   17    6   13                                                       
CONECT   18    6   14                                                       
CONECT   19    7   10                                                       
CONECT   20    7   14   15                                                  
CONECT   21    4                                                            
CONECT   22    5                                                            
CONECT   23   11                                                            
CONECT   24   12                                                            
CONECT   25    9   15                                                       
CONECT   26    2                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0304291
HETATM    1  C1  UNL     1      -7.417  -0.870  -0.621  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.924  -0.584  -0.583  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.144  -1.380   0.066  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.751  -1.476   0.352  1.00  0.00           C  
HETATM    5  N1  UNL     1      -2.755  -0.572   0.012  1.00  0.00           N  
HETATM    6  C5  UNL     1      -1.372  -1.000   0.199  1.00  0.00           C  
HETATM    7  N2  UNL     1      -1.074  -2.221   0.683  1.00  0.00           N  
HETATM    8  C6  UNL     1       0.213  -2.616   0.857  1.00  0.00           C  
HETATM    9  N3  UNL     1       1.252  -1.786   0.545  1.00  0.00           N  
HETATM   10  C7  UNL     1       0.971  -0.565   0.061  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.341  -0.151  -0.120  1.00  0.00           C  
HETATM   12  N4  UNL     1      -0.358   1.099  -0.612  1.00  0.00           N  
HETATM   13  C9  UNL     1       0.939   1.487  -0.747  1.00  0.00           C  
HETATM   14  N5  UNL     1       1.725   0.474  -0.337  1.00  0.00           N  
HETATM   15  C10 UNL     1       3.162   0.576  -0.358  1.00  0.00           C  
HETATM   16  O1  UNL     1       3.804  -0.362   0.400  1.00  0.00           O  
HETATM   17  C11 UNL     1       5.109   0.136   0.432  1.00  0.00           C  
HETATM   18  C12 UNL     1       5.994  -0.650   1.367  1.00  0.00           C  
HETATM   19  O2  UNL     1       7.261  -0.067   1.317  1.00  0.00           O  
HETATM   20  C13 UNL     1       4.891   1.548   0.895  1.00  0.00           C  
HETATM   21  O3  UNL     1       4.507   1.504   2.227  1.00  0.00           O  
HETATM   22  C14 UNL     1       3.649   1.938   0.086  1.00  0.00           C  
HETATM   23  O4  UNL     1       4.014   2.734  -0.998  1.00  0.00           O  
HETATM   24  C15 UNL     1      -5.491   0.566  -1.370  1.00  0.00           C  
HETATM   25  O5  UNL     1      -5.972   0.277  -2.705  1.00  0.00           O  
HETATM   26  H1  UNL     1      -7.546  -1.960  -0.567  1.00  0.00           H  
HETATM   27  H2  UNL     1      -7.835  -0.385   0.274  1.00  0.00           H  
HETATM   28  H3  UNL     1      -7.823  -0.517  -1.571  1.00  0.00           H  
HETATM   29  H4  UNL     1      -5.740  -2.250   0.548  1.00  0.00           H  
HETATM   30  H5  UNL     1      -3.678  -1.575   1.515  1.00  0.00           H  
HETATM   31  H6  UNL     1      -3.426  -2.554   0.091  1.00  0.00           H  
HETATM   32  H7  UNL     1      -2.871   0.375  -0.329  1.00  0.00           H  
HETATM   33  H8  UNL     1       0.421  -3.605   1.248  1.00  0.00           H  
HETATM   34  H9  UNL     1       1.195   2.465  -1.128  1.00  0.00           H  
HETATM   35  H10 UNL     1       3.517   0.459  -1.420  1.00  0.00           H  
HETATM   36  H11 UNL     1       5.516   0.128  -0.586  1.00  0.00           H  
HETATM   37  H12 UNL     1       6.096  -1.674   0.953  1.00  0.00           H  
HETATM   38  H13 UNL     1       5.586  -0.659   2.385  1.00  0.00           H  
HETATM   39  H14 UNL     1       7.275   0.784   0.818  1.00  0.00           H  
HETATM   40  H15 UNL     1       5.737   2.218   0.703  1.00  0.00           H  
HETATM   41  H16 UNL     1       3.866   2.198   2.450  1.00  0.00           H  
HETATM   42  H17 UNL     1       2.905   2.459   0.694  1.00  0.00           H  
HETATM   43  H18 UNL     1       4.994   2.862  -0.971  1.00  0.00           H  
HETATM   44  H19 UNL     1      -6.070   1.496  -1.094  1.00  0.00           H  
HETATM   45  H20 UNL     1      -4.451   0.746  -1.537  1.00  0.00           H  
HETATM   46  H21 UNL     1      -5.562   0.951  -3.305  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

HMDB0304291
     RDKit          3D
cis-zeatin riboside
 46 48  0  0  0  0  0  0  0  0999 V2000
   -7.4172   -0.8704   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9241   -0.5836   -0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1444   -1.3795    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7512   -1.4764    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7549   -0.5717    0.0116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718   -1.0002    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738   -2.2211    0.6833 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131   -2.6164    0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520   -1.7862    0.5446 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707   -0.5651    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414   -0.1508   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577    1.0990   -0.6121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9389    1.4867   -0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253    0.4735   -0.3373 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620    0.5761   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042   -0.3624    0.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1091    0.1357    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9937   -0.6498    1.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2613   -0.0667    1.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8910    1.5477    0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    1.5036    2.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6487    1.9382    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144    2.7344   -0.9981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4906    0.5663   -1.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9717    0.2771   -2.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5457   -1.9599   -0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347   -0.3848    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8232   -0.5167   -1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7403   -2.2503    0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6783   -1.5747    1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256   -2.5544    0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707    0.3750   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209   -3.6055    1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954    2.4650   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172    0.4591   -1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5164    0.1281   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0957   -1.6735    0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5864   -0.6589    2.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7842    0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7367    2.2176    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659    2.1978    2.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9051    2.4589    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    2.8618   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0698    1.4956   -1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4510    0.7465   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5620    0.9512   -3.3045 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  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 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

Not Available

Chemical Formula

C₁₅H₂₁N₅O₅

Average Molecular Weight

351.363

Monoisotopic Molecular Weight

351.154268796

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H]\C(CNC1=C2N=CN(C3OC(CO)C(O)C3O)C2=NC=N1)=C(/C)CO

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-

InChI Key

GOSWTRUMMSCNCW-WAPJZHGLSA-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

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304291)

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

Cis-Zeatin-O-Glucoside Biosynthesis (PathBank: SMP0012055)
Cis-Zeatin-N-Glucoside Biosynthesis (PathBank: SMP0012067)

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)	4.85	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	35.68 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]+	182.15	32859911
AllCCS	[M+H-H2O]+	179.433	32859911
AllCCS	[M+Na]+	185.374	32859911
AllCCS	[M+NH4]+	184.656	32859911
AllCCS	[M-H]-	180.782	32859911
AllCCS	[M+Na-2H]-	180.784	32859911
AllCCS	[M+HCOO]-	180.92	32859911
DeepCCS	[M+H]+	184.611	30932474
DeepCCS	[M-H]-	181.865	30932474
DeepCCS	[M-2H]-	216.738	30932474
DeepCCS	[M+Na]+	192.457	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.6834 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.07 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	917.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	205.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	59.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	153.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	62.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	294.6 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	319.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	375.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	626.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	155.0 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	1113.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	213.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	204.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	418.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	322.3 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	281.6 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
cis-zeatin riboside,5TMS,isomer #1	C/C(=C/CN(C1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C)CO[Si](C)(C)C	3075.0	Semi standard non polar	33892256
cis-zeatin riboside,5TMS,isomer #1	C/C(=C/CN(C1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C)CO[Si](C)(C)C	3062.0	Standard non polar	33892256
cis-zeatin riboside,5TMS,isomer #1	C/C(=C/CN(C1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C)CO[Si](C)(C)C	3711.2	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-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 - cis-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 - cis-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 - cis-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 - cis-zeatin riboside 20V, Negative-QTOF	splash10-0gb9-0390000000-79d7242a23586ac43c2a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-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 - cis-zeatin riboside 10V, Positive-QTOF	splash10-0uk9-0289000000-fa0ca9d0d37f13c3427b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-zeatin riboside 20V, Positive-QTOF	splash10-0uk9-0590000000-6d13a689479430aeb75e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-zeatin riboside 40V, Positive-QTOF	splash10-0f79-4951000000-feacd1d5b2853dc4bc49	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-zeatin riboside 10V, Negative-QTOF	splash10-0udi-0129000000-9caf78cb9cad1610e1a6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-zeatin riboside 20V, Negative-QTOF	splash10-0fri-0491000000-15f707ed47216932feed	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-zeatin riboside 40V, Negative-QTOF	splash10-0f8j-0920000000-26a3df0fe4ebec8a6502	2021-10-21	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

FDB030733

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

5354008

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 cis-zeatin riboside (HMDB0304291)

MOL for HMDB0304291 (cis-zeatin riboside)

3D MOL for HMDB0304291 (cis-zeatin riboside)

3D SDF for HMDB0304291 (cis-zeatin riboside)

3D-SDF for HMDB0304291 (cis-zeatin riboside)

PDB for HMDB0304291 (cis-zeatin riboside)

3D PDB for HMDB0304291 (cis-zeatin riboside)

SMILES for HMDB0304291 (cis-zeatin riboside)

INCHI for HMDB0304291 (cis-zeatin riboside)

Structure for HMDB0304291 (cis-zeatin riboside)

3D Structure for HMDB0304291 (cis-zeatin riboside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra