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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:30 UTC

Update Date

2022-03-07 02:52:31 UTC

HMDB ID

HMDB0030388

Secondary Accession Numbers

HMDB30388

Metabolite Identification

Common Name

9-(beta-D-Ribofuranosyl)zeatin

Description

9-(beta-D-Ribofuranosyl)-(Z)-Zeatin is found in alfalfa. Zeatin is a plant hormone derived from the purine adenine. It is a member of the plant growth hormone family known as cytokinins. Zeatin was first discovered in immature corn kernels from the genus Zea. Zeatin and derivatives were discovered to be the primary active ingredient in coconut milk, which has long been known to actively induce plant growth. As in the case of kinetin, zeatin has also been reported to have several in vitro anti-aging effects on human skin fibroblasts.(Wikipedia).

Structure

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

HMDB0030388
     RDKit          3D
9-(beta-D-Ribofuranosyl)zeatin
 46 48  0  0  0  0  0  0  0  0999 V2000
    5.2787    0.0560   -1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0734    0.2748    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4933   -0.6225    1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293   -1.8915    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179   -2.0721    0.7974 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296   -1.1951    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199   -0.0686   -0.3753 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753    0.7714   -0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3306    0.5316   -0.6235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898   -0.5793    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786   -1.4371    0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277   -2.4494    1.1700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457   -2.2022    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740   -1.0614    0.4125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751   -0.5301    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1832    0.4931   -0.7772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4336    1.0628   -0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3445    0.2899   -1.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8335    0.3918   -2.9420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9422    0.8745    0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    2.0748    1.3324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7532    0.1900    1.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969    1.1163    1.7839 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5429    1.5707    1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9305    1.7045    0.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4195   -0.3384   -1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1791   -0.6224   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5149    1.0378   -1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3755   -0.3911    2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3223   -2.0227   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971   -2.7036    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886   -2.9232    1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2605    1.6764   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3784   -2.8809    1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048   -1.3342   -0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604    2.1399   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3671    0.7071   -1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3996   -0.7782   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5150    0.7741   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7753    0.1432    0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1330    2.3599    0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505   -0.5006    2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796    1.7664    1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    2.3885    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842    1.5466    2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1525    2.6624    0.7193 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


  Mrv0541 02241214442D          

 25 27  0  0  0  0            999 V2000
   -1.1102   -3.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957   -2.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323   -2.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901   -1.9557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169   -2.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816   -2.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682   -1.8282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -1.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394    0.5499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169   -0.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960   -0.8640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889   -0.4128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    0.8710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    1.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    2.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518    2.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248    2.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683    2.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5901    1.9243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359    3.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420    3.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4711    3.2176    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
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030388

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CO)=C/CNC1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O

> <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-KRXBUXKQSA-N

> <FORMULA>
C15H21N5O5

> <MOLECULAR_WEIGHT>
351.3577

> <EXACT_MASS>
351.154268807

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
36.293282546700695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-1.708784857333333

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.868550575804594

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.453119678534112

> <JCHEM_PKA_STRONGEST_BASIC>
4.845278648770017

> <JCHEM_POLAR_SURFACE_AREA>
145.78000000000003

> <JCHEM_REFRACTIVITY>
89.58189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.27e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030388
     RDKit          3D
9-(beta-D-Ribofuranosyl)zeatin
 46 48  0  0  0  0  0  0  0  0999 V2000
    5.2787    0.0560   -1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0734    0.2748    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4933   -0.6225    1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293   -1.8915    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179   -2.0721    0.7974 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296   -1.1951    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199   -0.0686   -0.3753 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753    0.7714   -0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3306    0.5316   -0.6235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898   -0.5793    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786   -1.4371    0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277   -2.4494    1.1700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457   -2.2022    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740   -1.0614    0.4125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751   -0.5301    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1832    0.4931   -0.7772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4336    1.0628   -0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3445    0.2899   -1.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8335    0.3918   -2.9420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9422    0.8745    0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    2.0748    1.3324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7532    0.1900    1.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969    1.1163    1.7839 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5429    1.5707    1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9305    1.7045    0.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4195   -0.3384   -1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1791   -0.6224   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5149    1.0378   -1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3755   -0.3911    2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3223   -2.0227   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971   -2.7036    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886   -2.9232    1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2605    1.6764   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3784   -2.8809    1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048   -1.3342   -0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604    2.1399   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3671    0.7071   -1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3996   -0.7782   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5150    0.7741   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7753    0.1432    0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1330    2.3599    0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505   -0.5006    2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796    1.7664    1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    2.3885    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842    1.5466    2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1525    2.6624    0.7193 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                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.072  -6.774   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.792  -5.333   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.354  -5.092   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.835  -3.651   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.712  -4.255   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.152  -4.611   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.687  -3.413   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.326  -1.974   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.407  -0.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.925   0.668   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.634   1.026   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.712  -0.171   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -1.113  -1.613   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       2.966  -0.771   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.327   0.668   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.129   1.626   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.129   3.162   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.373   4.066   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.897   5.530   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.353   5.530   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.874   4.066   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.835   3.592   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.800   6.772   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.452   6.774   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.879   6.006   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   14                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13    8   12                                                       
CONECT   14    9   15                                                       
CONECT   15   14   16                                                       
CONECT   16   10   15   17                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   21   24                                                  
CONECT   21   17   20                                                       
CONECT   22   18                                                            
CONECT   23   19                                                            
CONECT   24   20   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0030388
HETATM    1  C1  UNL     1       5.279   0.056  -1.016  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.073   0.275   0.419  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.493  -0.622   1.193  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.029  -1.891   0.616  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.618  -2.072   0.797  1.00  0.00           N  
HETATM    6  C5  UNL     1       1.630  -1.195   0.317  1.00  0.00           C  
HETATM    7  N2  UNL     1       1.920  -0.069  -0.375  1.00  0.00           N  
HETATM    8  C6  UNL     1       0.975   0.771  -0.833  1.00  0.00           C  
HETATM    9  N3  UNL     1      -0.331   0.532  -0.623  1.00  0.00           N  
HETATM   10  C7  UNL     1      -0.690  -0.579   0.063  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.279  -1.437   0.531  1.00  0.00           C  
HETATM   12  N4  UNL     1      -0.328  -2.449   1.170  1.00  0.00           N  
HETATM   13  C9  UNL     1      -1.646  -2.202   1.087  1.00  0.00           C  
HETATM   14  N5  UNL     1      -1.874  -1.061   0.413  1.00  0.00           N  
HETATM   15  C10 UNL     1      -3.175  -0.530   0.158  1.00  0.00           C  
HETATM   16  O1  UNL     1      -3.183   0.493  -0.777  1.00  0.00           O  
HETATM   17  C11 UNL     1      -4.434   1.063  -0.703  1.00  0.00           C  
HETATM   18  C12 UNL     1      -5.344   0.290  -1.664  1.00  0.00           C  
HETATM   19  O2  UNL     1      -4.834   0.392  -2.942  1.00  0.00           O  
HETATM   20  C13 UNL     1      -4.942   0.875   0.711  1.00  0.00           C  
HETATM   21  O3  UNL     1      -5.250   2.075   1.332  1.00  0.00           O  
HETATM   22  C14 UNL     1      -3.753   0.190   1.370  1.00  0.00           C  
HETATM   23  O4  UNL     1      -2.797   1.116   1.784  1.00  0.00           O  
HETATM   24  C15 UNL     1       5.543   1.571   1.033  1.00  0.00           C  
HETATM   25  O5  UNL     1       6.930   1.705   0.851  1.00  0.00           O  
HETATM   26  H1  UNL     1       4.419  -0.338  -1.572  1.00  0.00           H  
HETATM   27  H2  UNL     1       6.179  -0.622  -1.105  1.00  0.00           H  
HETATM   28  H3  UNL     1       5.515   1.038  -1.492  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.376  -0.391   2.248  1.00  0.00           H  
HETATM   30  H5  UNL     1       4.322  -2.023  -0.445  1.00  0.00           H  
HETATM   31  H6  UNL     1       4.597  -2.704   1.155  1.00  0.00           H  
HETATM   32  H7  UNL     1       2.289  -2.923   1.330  1.00  0.00           H  
HETATM   33  H8  UNL     1       1.261   1.676  -1.392  1.00  0.00           H  
HETATM   34  H9  UNL     1      -2.378  -2.881   1.533  1.00  0.00           H  
HETATM   35  H10 UNL     1      -3.905  -1.334  -0.104  1.00  0.00           H  
HETATM   36  H11 UNL     1      -4.460   2.140  -0.912  1.00  0.00           H  
HETATM   37  H12 UNL     1      -6.367   0.707  -1.581  1.00  0.00           H  
HETATM   38  H13 UNL     1      -5.400  -0.778  -1.375  1.00  0.00           H  
HETATM   39  H14 UNL     1      -5.515   0.774  -3.525  1.00  0.00           H  
HETATM   40  H15 UNL     1      -5.775   0.143   0.733  1.00  0.00           H  
HETATM   41  H16 UNL     1      -6.133   2.360   0.983  1.00  0.00           H  
HETATM   42  H17 UNL     1      -4.051  -0.501   2.165  1.00  0.00           H  
HETATM   43  H18 UNL     1      -2.680   1.766   1.030  1.00  0.00           H  
HETATM   44  H19 UNL     1       4.980   2.388   0.538  1.00  0.00           H  
HETATM   45  H20 UNL     1       5.384   1.547   2.136  1.00  0.00           H  
HETATM   46  H21 UNL     1       7.152   2.662   0.719  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

HMDB0030388
     RDKit          3D
9-(beta-D-Ribofuranosyl)zeatin
 46 48  0  0  0  0  0  0  0  0999 V2000
    5.2787    0.0560   -1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0734    0.2748    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4933   -0.6225    1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293   -1.8915    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179   -2.0721    0.7974 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296   -1.1951    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199   -0.0686   -0.3753 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753    0.7714   -0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3306    0.5316   -0.6235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898   -0.5793    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786   -1.4371    0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277   -2.4494    1.1700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457   -2.2022    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740   -1.0614    0.4125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751   -0.5301    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1832    0.4931   -0.7772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4336    1.0628   -0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3445    0.2899   -1.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8335    0.3918   -2.9420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9422    0.8745    0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    2.0748    1.3324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7532    0.1900    1.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969    1.1163    1.7839 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5429    1.5707    1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9305    1.7045    0.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4195   -0.3384   -1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1791   -0.6224   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5149    1.0378   -1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3755   -0.3911    2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3223   -2.0227   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971   -2.7036    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886   -2.9232    1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2605    1.6764   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3784   -2.8809    1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048   -1.3342   -0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604    2.1399   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3671    0.7071   -1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3996   -0.7782   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5150    0.7741   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7753    0.1432    0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1330    2.3599    0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505   -0.5006    2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796    1.7664    1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    2.3885    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842    1.5466    2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1525    2.6624    0.7193 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 NMR Assignments View Stereo Labels

Synonyms

Value	Source
9-(b-D-Ribofuranosyl)zeatin	Generator
9-(Β-D-ribofuranosyl)zeatin	Generator
N-(4-Hydroxy-3-methyl-2-butenyl)adenosine	MeSH
Zeatin riboside, (cis-(Z))-isomer	MeSH
Ribosylzeatin	MeSH
Zeatin riboside	MeSH
Zeatin riboside, (e)-isomer	MeSH
9-Ribosyl-trans-zeatin	HMDB
trans-Zeatin riboside	HMDB
Zeatin-9-beta-D-ribofuranoside	HMDB

Chemical Formula

C₁₅H₂₁N₅O₅

Average Molecular Weight

351.3577

Monoisotopic Molecular Weight

351.154268807

IUPAC Name

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

Traditional Name

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

CAS Registry Number

6025-53-2

SMILES

C\C(CO)=C/CNC1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O

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-KRXBUXKQSA-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

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (FooDB: )
Extracellular (FooDB: )

Route of exposure

Enteral

Ingestion (FooDB: )

Source

Exogenous

Food

Food (FooDB: )

Herb and spice

Herb

Alfalfa (FooDB: FOOD00286)
Turnip (FooDB: FOOD00036)

Pulse

Bean

Pea

Common pea (FooDB: FOOD00141)

Soy

Soy bean (FooDB: FOOD00085)

Vegetable

Root vegetable

Cabbage

Cauliflower (FooDB: FOOD00031)

Tuber

Potato (FooDB: FOOD00175)
Sweet potato (FooDB: FOOD00092)

Leaf vegetable

Common beet (FooDB: FOOD00025)

Fruit vegetable

Garden tomato (var.) (FooDB: FOOD00173)

Gourd

Chayote (FooDB: FOOD00325)

Nut

Chestnut (FooDB: FOOD00045)

Fruit

Tropical fruit

Coconut (FooDB: FOOD00336)
Kiwi (FooDB: FOOD00004)
Mango (FooDB: FOOD00106)

Pome

Pear (FooDB: FOOD00152)

Drupe

Sour cherry (FooDB: FOOD00146)

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)
Rice (FooDB: FOOD00125)
Common wheat (FooDB: FOOD00187)

Endogenous

Plant

Plant (FooDB: )
Poaceae (FooDB: )
Fabaceae (FooDB: )

Not Available

Nutrient (FooDB: )

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	180 - 182 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.27 g/L	ALOGPS
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	36.29 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
DeepCCS	[M+H]+	185.905	30932474
DeepCCS	[M-H]-	183.547	30932474
DeepCCS	[M-2H]-	217.365	30932474
DeepCCS	[M+Na]+	192.593	30932474
AllCCS	[M+H]+	182.5	32859911
AllCCS	[M+H-H2O]+	179.8	32859911
AllCCS	[M+NH4]+	185.0	32859911
AllCCS	[M+Na]+	185.8	32859911
AllCCS	[M-H]-	180.8	32859911
AllCCS	[M+Na-2H]-	180.8	32859911
AllCCS	[M+HCOO]-	180.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
9-(beta-D-Ribofuranosyl)zeatin	C\C(CO)=C/CNC1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O	3921.8	Standard polar	33892256
9-(beta-D-Ribofuranosyl)zeatin	C\C(CO)=C/CNC1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O	2405.8	Standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin	C\C(CO)=C/CNC1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O	3379.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
9-(beta-D-Ribofuranosyl)zeatin,1TMS,isomer #1	C/C(=C\CNC1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O)CO[Si](C)(C)C	3220.8	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,1TMS,isomer #2	C/C(=C\CNC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O)C1O)CO	3232.6	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,1TMS,isomer #3	C/C(=C\CNC1=NC=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C)C1O)CO	3236.2	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,1TMS,isomer #4	C/C(=C\CNC1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O[Si](C)(C)C)CO	3227.6	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,1TMS,isomer #5	C/C(=C\CN(C1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O)[Si](C)(C)C)CO	3241.5	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,2TMS,isomer #1	C/C(=C\CNC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O)C1O)CO[Si](C)(C)C	3152.7	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,2TMS,isomer #10	C/C(=C\CN(C1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O[Si](C)(C)C)[Si](C)(C)C)CO	3160.0	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,2TMS,isomer #2	C/C(=C\CNC1=NC=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C)C1O)CO[Si](C)(C)C	3164.2	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,2TMS,isomer #3	C/C(=C\CNC1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O[Si](C)(C)C)CO[Si](C)(C)C	3150.4	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,2TMS,isomer #4	C/C(=C\CN(C1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O)[Si](C)(C)C)CO[Si](C)(C)C	3156.4	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,2TMS,isomer #5	C/C(=C\CNC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CO	3153.2	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,2TMS,isomer #6	C/C(=C\CNC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CO	3137.6	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,2TMS,isomer #7	C/C(=C\CN(C1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C)CO	3157.2	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,2TMS,isomer #8	C/C(=C\CNC1=NC=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CO	3147.5	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,2TMS,isomer #9	C/C(=C\CN(C1=NC=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C)C1O)[Si](C)(C)C)CO	3171.9	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,3TMS,isomer #1	C/C(=C\CNC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CO[Si](C)(C)C	3119.0	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,3TMS,isomer #10	C/C(=C\CN(C1=NC=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C)CO	3106.1	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,3TMS,isomer #2	C/C(=C\CNC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CO[Si](C)(C)C	3118.4	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,3TMS,isomer #3	C/C(=C\CN(C1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C)CO[Si](C)(C)C	3110.6	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,3TMS,isomer #4	C/C(=C\CNC1=NC=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CO[Si](C)(C)C	3120.4	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,3TMS,isomer #5	C/C(=C\CN(C1=NC=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C)C1O)[Si](C)(C)C)CO[Si](C)(C)C	3109.5	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,3TMS,isomer #6	C/C(=C\CN(C1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O[Si](C)(C)C)[Si](C)(C)C)CO[Si](C)(C)C	3108.5	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,3TMS,isomer #7	C/C(=C\CNC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CO	3085.5	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,3TMS,isomer #8	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)CO	3101.5	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,3TMS,isomer #9	C/C(=C\CN(C1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C)CO	3094.7	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,4TMS,isomer #1	C/C(=C\CNC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CO[Si](C)(C)C	3096.1	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,4TMS,isomer #2	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)CO[Si](C)(C)C	3081.8	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,4TMS,isomer #3	C/C(=C\CN(C1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C)CO[Si](C)(C)C	3079.5	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,4TMS,isomer #4	C/C(=C\CN(C1=NC=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C)CO[Si](C)(C)C	3089.3	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,4TMS,isomer #5	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	3065.2	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,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
9-(beta-D-Ribofuranosyl)zeatin,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
9-(beta-D-Ribofuranosyl)zeatin,1TBDMS,isomer #1	C/C(=C\CNC1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O)CO[Si](C)(C)C(C)(C)C	3435.6	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,1TBDMS,isomer #2	C/C(=C\CNC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O)CO	3438.3	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,1TBDMS,isomer #3	C/C(=C\CNC1=NC=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O)CO	3442.8	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,1TBDMS,isomer #4	C/C(=C\CNC1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C)CO	3441.1	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,1TBDMS,isomer #5	C/C(=C\CN(C1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O)[Si](C)(C)C(C)(C)C)CO	3439.8	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,2TBDMS,isomer #1	C/C(=C\CNC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O)CO[Si](C)(C)C(C)(C)C	3583.6	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,2TBDMS,isomer #10	C/C(=C\CN(C1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CO	3552.3	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,2TBDMS,isomer #2	C/C(=C\CNC1=NC=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O)CO[Si](C)(C)C(C)(C)C	3573.9	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,2TBDMS,isomer #3	C/C(=C\CNC1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	3566.4	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,2TBDMS,isomer #4	C/C(=C\CN(C1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O)[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	3559.3	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,2TBDMS,isomer #5	C/C(=C\CNC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)CO	3551.3	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,2TBDMS,isomer #6	C/C(=C\CNC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)CO	3537.2	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,2TBDMS,isomer #7	C/C(=C\CN(C1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O)[Si](C)(C)C(C)(C)C)CO	3559.7	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,2TBDMS,isomer #8	C/C(=C\CNC1=NC=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)CO	3552.5	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,2TBDMS,isomer #9	C/C(=C\CN(C1=NC=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C)CO	3564.6	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,3TBDMS,isomer #1	C/C(=C\CNC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)CO[Si](C)(C)C(C)(C)C	3688.6	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,3TBDMS,isomer #10	C/C(=C\CN(C1=NC=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CO	3637.8	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,3TBDMS,isomer #2	C/C(=C\CNC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	3681.2	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,3TBDMS,isomer #3	C/C(=C\CN(C1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O)[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	3683.0	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,3TBDMS,isomer #4	C/C(=C\CNC1=NC=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	3683.0	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,3TBDMS,isomer #5	C/C(=C\CN(C1=NC=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	3662.6	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,3TBDMS,isomer #6	C/C(=C\CN(C1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	3660.4	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,3TBDMS,isomer #7	C/C(=C\CNC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)CO	3645.6	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,3TBDMS,isomer #8	C/C(=C\CN(C1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C)CO	3645.4	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,3TBDMS,isomer #9	C/C(=C\CN(C1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CO	3635.2	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,4TBDMS,isomer #1	C/C(=C\CNC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	3802.6	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,4TBDMS,isomer #2	C/C(=C\CN(C1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	3782.0	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,4TBDMS,isomer #3	C/C(=C\CN(C1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	3771.8	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,4TBDMS,isomer #4	C/C(=C\CN(C1=NC=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	3767.2	Semi standard non polar	33892256
9-(beta-D-Ribofuranosyl)zeatin,4TBDMS,isomer #5	C/C(=C\CN(C1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CO	3743.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 9-(beta-D-Ribofuranosyl)zeatin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-9068000000-19a5e7eaa36596e0d592	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-(beta-D-Ribofuranosyl)zeatin GC-MS (4 TMS) - 70eV, Positive	splash10-00fr-1121049000-7b3ecb3583a56cde991f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-(beta-D-Ribofuranosyl)zeatin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(beta-D-Ribofuranosyl)zeatin 10V, Positive-QTOF	splash10-0fk9-1095000000-1b11ce6ccb21a8cbb210	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(beta-D-Ribofuranosyl)zeatin 20V, Positive-QTOF	splash10-0uk9-2290000000-838b529c353cc495ea9c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(beta-D-Ribofuranosyl)zeatin 40V, Positive-QTOF	splash10-0fl9-9550000000-c2693909505810ea03f5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(beta-D-Ribofuranosyl)zeatin 10V, Negative-QTOF	splash10-0uxr-0179000000-96bd88107bafaf0424cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(beta-D-Ribofuranosyl)zeatin 20V, Negative-QTOF	splash10-0gb9-0390000000-09c663365f9cda6d9f98	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(beta-D-Ribofuranosyl)zeatin 40V, Negative-QTOF	splash10-001i-1920000000-932e965938c1e863b090	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(beta-D-Ribofuranosyl)zeatin 10V, Positive-QTOF	splash10-0uk9-0069000000-b5ce3824980d905d017b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(beta-D-Ribofuranosyl)zeatin 20V, Positive-QTOF	splash10-0uk9-0591000000-e7fffc9afe48c99d4c92	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(beta-D-Ribofuranosyl)zeatin 40V, Positive-QTOF	splash10-0f79-2970000000-a00f955f9107cd2bf526	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(beta-D-Ribofuranosyl)zeatin 10V, Negative-QTOF	splash10-0udi-0019000000-b3dfb6ba4f8af83ddf51	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(beta-D-Ribofuranosyl)zeatin 20V, Negative-QTOF	splash10-0zg0-2492000000-e3efb65eaacbf3a0c825	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(beta-D-Ribofuranosyl)zeatin 40V, Negative-QTOF	splash10-0ue9-0960000000-e72997ccc5200082bc0a	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002240

KNApSAcK ID

C00000095

Chemspider ID

4525098

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5375662

PDB ID

Not Available

ChEBI ID

165835

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 9-(beta-D-Ribofuranosyl)zeatin (HMDB0030388)

MOL for HMDB0030388 (9-(beta-D-Ribofuranosyl)zeatin)

3D MOL for HMDB0030388 (9-(beta-D-Ribofuranosyl)zeatin)

3D SDF for HMDB0030388 (9-(beta-D-Ribofuranosyl)zeatin)

3D-SDF for HMDB0030388 (9-(beta-D-Ribofuranosyl)zeatin)

PDB for HMDB0030388 (9-(beta-D-Ribofuranosyl)zeatin)

3D PDB for HMDB0030388 (9-(beta-D-Ribofuranosyl)zeatin)

SMILES for HMDB0030388 (9-(beta-D-Ribofuranosyl)zeatin)

INCHI for HMDB0030388 (9-(beta-D-Ribofuranosyl)zeatin)

Structure for HMDB0030388 (9-(beta-D-Ribofuranosyl)zeatin)

3D Structure for HMDB0030388 (9-(beta-D-Ribofuranosyl)zeatin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra