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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 19:20:30 UTC

Update Date

2021-09-23 19:20:30 UTC

HMDB ID

HMDB0302640

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine

Description

6-(4-o-beta-d-glucosyl-3-methyl-trans-but-2-enyl-amino)-purine, also known as trans-zeatin-O-glucoside or O-beta-D-glucosylzeatin, is a member of the class of compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. 6-(4-o-beta-d-glucosyl-3-methyl-trans-but-2-enyl-amino)-purine is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 6-(4-o-beta-d-glucosyl-3-methyl-trans-but-2-enyl-amino)-purine can be found in a number of food items such as yellow wax bean, common verbena, black elderberry, and sacred lotus, which makes 6-(4-o-beta-d-glucosyl-3-methyl-trans-but-2-enyl-amino)-purine a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1652303112020042D          

 27 29  0  0  0  0            999 V2000
 9999.8229 9998.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1084 9998.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1084 9997.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8229 9997.2418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.3218 9998.7341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.5373 9998.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5373 9997.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.3218 9997.3993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.8067 9998.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8228 9999.7181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.108510000.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3935 9999.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.678610000.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9635 9999.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.678610000.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.248410000.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.1050 9997.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.3906 9998.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.819510000.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.390510000.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.8194 9997.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5339 9998.8934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.8194 9998.4810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9994.1051 9998.8934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9994.1050 9999.7184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9994.819510000.1309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9995.5339 9999.7184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  6  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  7  1  0  0  0  0
  1  6  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 21 17  1  0  0  0  0
 24 18  1  1  0  0  0
 25 20  1  6  0  0  0
 26 19  1  1  0  0  0
 23 21  1  6  0  0  0
 27 22  1  0  0  0  0
 23 22  1  0  0  0  0
 27 26  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 16  1  6  0  0  0
 10  1  1  0  0  0  0
 14 16  1  0  0  0  0
M  END

HMDB0302640
     RDKit          3D
6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine
 50 52  0  0  0  0  0  0  0  0999 V2000
   -0.1834   -2.9236    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002   -2.2971   -0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414   -1.7598   -1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551   -1.7449   -0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235   -0.4021   -0.2489 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8945   -0.2739    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5477   -1.3493    1.0163 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6635   -1.2409    1.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1934   -0.0509    2.1094 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214    1.0834    1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8295    2.4034    1.8065 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607    3.0748    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022    2.1876    0.5652 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158    0.9595    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028   -2.2728   -1.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3678   -1.5984   -1.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906   -0.2900   -1.0084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3454   -0.0942    0.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770    1.2375    0.5828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2734    1.6510    2.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9407    1.4188    2.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988    1.5707    0.1979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1513    2.9513    0.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860    0.8534   -1.1053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8359   -0.3950   -0.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127    0.5739   -1.8756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3891    1.7081   -2.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1955   -2.2754    1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970   -3.2940    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -3.8142    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -1.3065   -2.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415   -2.3198    0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122   -2.2489   -1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223    0.4468   -0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   -2.3088    0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1153   -2.1662    2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413    4.1437    1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405   -1.7214   -2.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5828   -3.2874   -2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0610    0.0217   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506    1.8122   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330    1.1525    2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418    2.7440    2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008    2.2111    2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6683    1.1802    0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0983    3.1441   -0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9941    1.3922   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8817   -0.9834   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278   -0.0131   -2.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849    2.5100   -2.3435 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  1  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
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14  6  2  0
 26 17  1  0
 14 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
 12 37  1  0
 15 38  1  0
 15 39  1  0
 17 40  1  1
 19 41  1  6
 20 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  1
 23 46  1  0
 24 47  1  6
 25 48  1  0
 26 49  1  6
 27 50  1  0
M  END


  Mrv1652303112020042D          

 27 29  0  0  0  0            999 V2000
 9999.8229 9998.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1084 9998.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1084 9997.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8229 9997.2418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.3218 9998.7341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.5373 9998.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5373 9997.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.3218 9997.3993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.8067 9998.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8228 9999.7181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.108510000.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3935 9999.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.678610000.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9635 9999.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.678610000.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.248410000.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.1050 9997.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.3906 9998.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.819510000.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.390510000.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.8194 9997.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5339 9998.8934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.8194 9998.4810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9994.1051 9998.8934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9994.1050 9999.7184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9994.819510000.1309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9995.5339 9999.7184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  6  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  7  1  0  0  0  0
  1  6  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 21 17  1  0  0  0  0
 24 18  1  1  0  0  0
 25 20  1  6  0  0  0
 26 19  1  1  0  0  0
 23 21  1  6  0  0  0
 27 22  1  0  0  0  0
 23 22  1  0  0  0  0
 27 26  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 16  1  6  0  0  0
 10  1  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302640

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/CNC1=C2N=CN=C2N=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2+/t9-,11-,12+,13-,16-/m1/s1

> <INCHI_KEY>
UUPDCCPAOMDMPT-HNVSNYHQSA-N

> <FORMULA>
C16H23N5O6

> <MOLECULAR_WEIGHT>
381.3837

> <EXACT_MASS>
381.164833493

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.86626079178404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2E)-2-methyl-4-[(1H-purin-6-yl)amino]but-2-en-1-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.54

> <JCHEM_LOGP>
-2.1108441813333334

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.210511340681517

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.1072789321265475

> <JCHEM_PKA_STRONGEST_BASIC>
0.29650194960461507

> <JCHEM_POLAR_SURFACE_AREA>
165.86999999999998

> <JCHEM_REFRACTIVITY>
95.70939999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2E)-2-methyl-4-(1H-purin-6-ylamino)but-2-en-1-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302640
     RDKit          3D
6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine
 50 52  0  0  0  0  0  0  0  0999 V2000
   -0.1834   -2.9236    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002   -2.2971   -0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414   -1.7598   -1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551   -1.7449   -0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235   -0.4021   -0.2489 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8945   -0.2739    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5477   -1.3493    1.0163 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6635   -1.2409    1.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1934   -0.0509    2.1094 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214    1.0834    1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8295    2.4034    1.8065 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607    3.0748    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022    2.1876    0.5652 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158    0.9595    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028   -2.2728   -1.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3678   -1.5984   -1.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906   -0.2900   -1.0084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3454   -0.0942    0.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770    1.2375    0.5828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2734    1.6510    2.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9407    1.4188    2.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988    1.5707    0.1979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1513    2.9513    0.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860    0.8534   -1.1053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8359   -0.3950   -0.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127    0.5739   -1.8756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3891    1.7081   -2.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1955   -2.2754    1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970   -3.2940    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -3.8142    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -1.3065   -2.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415   -2.3198    0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122   -2.2489   -1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223    0.4468   -0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   -2.3088    0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1153   -2.1662    2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413    4.1437    1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405   -1.7214   -2.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5828   -3.2874   -2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0610    0.0217   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506    1.8122   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330    1.1525    2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418    2.7440    2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008    2.2111    2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6683    1.1802    0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0983    3.1441   -0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9941    1.3922   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8817   -0.9834   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278   -0.0131   -2.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849    2.5100   -2.3435 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  1  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
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14  6  2  0
 26 17  1  0
 14 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
 12 37  1  0
 15 38  1  0
 15 39  1  0
 17 40  1  1
 19 41  1  6
 20 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  1
 23 46  1  0
 24 47  1  6
 25 48  1  0
 26 49  1  6
 27 50  1  0
M  END

HEADER    PROTEIN                                 11-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-MAR-20         0                                  
HETATM    1  C   UNK     0    8666.3368664.598   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8665.0028663.828   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8665.0028662.288   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0    8666.3368661.518   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0    8669.1348664.304   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0    8667.6708663.828   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8667.6708662.288   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0    8669.1348661.812   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0    8670.0398663.058   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0    8666.3368666.140   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0    8665.0038666.911   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8663.6688666.140   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8662.3338666.911   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8660.9998666.140   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8662.3338668.452   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0    8659.6648666.911   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0    8655.6638661.522   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0    8654.3298663.831   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0    8656.9968668.451   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0    8654.3298666.911   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0    8656.9968662.291   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0    8658.3308664.601   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0    8656.9968663.831   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8655.6638664.601   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8655.6638666.141   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8656.9968666.911   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8658.3308666.141   0.000  0.00  0.00           C+0
CONECT    1    2    6   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    7                                                       
CONECT    5    6    9                                                       
CONECT    6    7    5    1                                                  
CONECT    7    6    8    4                                                  
CONECT    8    7    9                                                       
CONECT    9    5    8                                                       
CONECT   10   11    1                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13   16                                                       
CONECT   15   13                                                            
CONECT   16   27   14                                                       
CONECT   17   21                                                            
CONECT   18   24                                                            
CONECT   19   26                                                            
CONECT   20   25                                                            
CONECT   21   17   23                                                       
CONECT   22   27   23                                                       
CONECT   23   21   22   24                                                  
CONECT   24   18   23   25                                                  
CONECT   25   20   24   26                                                  
CONECT   26   19   27   25                                                  
CONECT   27   22   26   16                                                  
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0302640
HETATM    1  C1  UNL     1      -0.183  -2.924   0.347  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.100  -2.297  -0.984  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.041  -1.760  -1.366  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.255  -1.745  -0.538  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.724  -0.402  -0.249  1.00  0.00           N  
HETATM    6  C5  UNL     1       3.895  -0.274   0.547  1.00  0.00           C  
HETATM    7  N2  UNL     1       4.548  -1.349   1.016  1.00  0.00           N  
HETATM    8  C6  UNL     1       5.663  -1.241   1.775  1.00  0.00           C  
HETATM    9  N3  UNL     1       6.193  -0.051   2.109  1.00  0.00           N  
HETATM   10  C7  UNL     1       5.621   1.083   1.694  1.00  0.00           C  
HETATM   11  N4  UNL     1       5.830   2.403   1.806  1.00  0.00           N  
HETATM   12  C8  UNL     1       4.861   3.075   1.131  1.00  0.00           C  
HETATM   13  N5  UNL     1       4.002   2.188   0.565  1.00  0.00           N  
HETATM   14  C9  UNL     1       4.416   0.960   0.875  1.00  0.00           C  
HETATM   15  C10 UNL     1      -1.303  -2.273  -1.891  1.00  0.00           C  
HETATM   16  O1  UNL     1      -2.368  -1.598  -1.310  1.00  0.00           O  
HETATM   17  C11 UNL     1      -2.091  -0.290  -1.008  1.00  0.00           C  
HETATM   18  O2  UNL     1      -2.345  -0.094   0.348  1.00  0.00           O  
HETATM   19  C12 UNL     1      -2.577   1.238   0.583  1.00  0.00           C  
HETATM   20  C13 UNL     1      -2.273   1.651   2.006  1.00  0.00           C  
HETATM   21  O3  UNL     1      -0.941   1.419   2.332  1.00  0.00           O  
HETATM   22  C14 UNL     1      -3.999   1.571   0.198  1.00  0.00           C  
HETATM   23  O4  UNL     1      -4.151   2.951   0.083  1.00  0.00           O  
HETATM   24  C15 UNL     1      -4.286   0.853  -1.105  1.00  0.00           C  
HETATM   25  O5  UNL     1      -4.836  -0.395  -0.774  1.00  0.00           O  
HETATM   26  C16 UNL     1      -3.013   0.574  -1.876  1.00  0.00           C  
HETATM   27  O6  UNL     1      -2.389   1.708  -2.332  1.00  0.00           O  
HETATM   28  H1  UNL     1       0.195  -2.275   1.159  1.00  0.00           H  
HETATM   29  H2  UNL     1      -1.197  -3.294   0.509  1.00  0.00           H  
HETATM   30  H3  UNL     1       0.495  -3.814   0.330  1.00  0.00           H  
HETATM   31  H4  UNL     1       1.072  -1.306  -2.349  1.00  0.00           H  
HETATM   32  H5  UNL     1       2.141  -2.320   0.409  1.00  0.00           H  
HETATM   33  H6  UNL     1       3.112  -2.249  -1.069  1.00  0.00           H  
HETATM   34  H7  UNL     1       2.222   0.447  -0.610  1.00  0.00           H  
HETATM   35  H8  UNL     1       4.174  -2.309   0.783  1.00  0.00           H  
HETATM   36  H9  UNL     1       6.115  -2.166   2.103  1.00  0.00           H  
HETATM   37  H10 UNL     1       4.741   4.144   1.026  1.00  0.00           H  
HETATM   38  H11 UNL     1      -1.040  -1.721  -2.818  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.583  -3.287  -2.166  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.061   0.022  -1.276  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.851   1.812  -0.060  1.00  0.00           H  
HETATM   42  H15 UNL     1      -2.933   1.153   2.740  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.442   2.744   2.090  1.00  0.00           H  
HETATM   44  H17 UNL     1      -0.401   2.211   2.097  1.00  0.00           H  
HETATM   45  H18 UNL     1      -4.668   1.180   0.998  1.00  0.00           H  
HETATM   46  H19 UNL     1      -5.098   3.144  -0.159  1.00  0.00           H  
HETATM   47  H20 UNL     1      -4.994   1.392  -1.750  1.00  0.00           H  
HETATM   48  H21 UNL     1      -4.882  -0.983  -1.591  1.00  0.00           H  
HETATM   49  H22 UNL     1      -3.328  -0.013  -2.780  1.00  0.00           H  
HETATM   50  H23 UNL     1      -2.985   2.510  -2.344  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3   15
CONECT    3    4   31
CONECT    4    5   32   33
CONECT    5    6   34
CONECT    6    7   14   14
CONECT    7    8   35
CONECT    8    9    9   36
CONECT    9   10
CONECT   10   11   11   14
CONECT   11   12
CONECT   12   13   13   37
CONECT   13   14
CONECT   15   16   38   39
CONECT   16   17
CONECT   17   18   26   40
CONECT   18   19
CONECT   19   20   22   41
CONECT   20   21   42   43
CONECT   21   44
CONECT   22   23   24   45
CONECT   23   46
CONECT   24   25   26   47
CONECT   25   48
CONECT   26   27   49
CONECT   27   50
END

HMDB0302640
     RDKit          3D
6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine
 50 52  0  0  0  0  0  0  0  0999 V2000
   -0.1834   -2.9236    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002   -2.2971   -0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414   -1.7598   -1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551   -1.7449   -0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235   -0.4021   -0.2489 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8945   -0.2739    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5477   -1.3493    1.0163 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6635   -1.2409    1.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1934   -0.0509    2.1094 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214    1.0834    1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8295    2.4034    1.8065 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607    3.0748    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022    2.1876    0.5652 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158    0.9595    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028   -2.2728   -1.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3678   -1.5984   -1.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906   -0.2900   -1.0084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3454   -0.0942    0.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770    1.2375    0.5828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2734    1.6510    2.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9407    1.4188    2.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988    1.5707    0.1979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1513    2.9513    0.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860    0.8534   -1.1053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8359   -0.3950   -0.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127    0.5739   -1.8756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3891    1.7081   -2.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1955   -2.2754    1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970   -3.2940    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -3.8142    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -1.3065   -2.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415   -2.3198    0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122   -2.2489   -1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223    0.4468   -0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   -2.3088    0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1153   -2.1662    2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413    4.1437    1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405   -1.7214   -2.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5828   -3.2874   -2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0610    0.0217   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506    1.8122   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330    1.1525    2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418    2.7440    2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008    2.2111    2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6683    1.1802    0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0983    3.1441   -0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9941    1.3922   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8817   -0.9834   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278   -0.0131   -2.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849    2.5100   -2.3435 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  1  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
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14  6  2  0
 26 17  1  0
 14 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
 12 37  1  0
 15 38  1  0
 15 39  1  0
 17 40  1  1
 19 41  1  6
 20 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  1
 23 46  1  0
 24 47  1  6
 25 48  1  0
 26 49  1  6
 27 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
O-beta-D-Glucosylzeatin	ChEBI
trans-Zeatin-O-glucoside	ChEBI
O-b-D-Glucosylzeatin	Generator
O-Β-D-glucosylzeatin	Generator
O-b-D-Glucosyl-trans-zeatin	Generator
O-Β-D-glucosyl-trans-zeatin	Generator
6-(4-O-b-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine	Generator
6-(4-O-β-D-glucosyl-3-methyl-trans-but-2-enyl-amino)-purine	Generator
O-beta-D-Glucosyl-trans-zeatin	KEGG

Chemical Formula

C₁₆H₂₃N₅O₆

Average Molecular Weight

381.3837

Monoisotopic Molecular Weight

381.164833493

IUPAC Name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2E)-2-methyl-4-[(1H-purin-6-yl)amino]but-2-en-1-yl]oxy}oxane-3,4,5-triol

Traditional Name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2E)-2-methyl-4-(1H-purin-6-ylamino)but-2-en-1-yl]oxy}oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

C\C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/CNC1=C2N=CN=C2N=CN1

InChI Identifier

InChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2+/t9-,11-,12+,13-,16-/m1/s1

InChI Key

UUPDCCPAOMDMPT-HNVSNYHQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
6-alkylaminopurine
6-aminopurine
Imidazopyrimidine
Purine
Aminopyrimidine
Secondary aliphatic/aromatic amine
Monosaccharide
Oxane
Pyrimidine
Imidolactam
Azole
Heteroaromatic compound
Imidazole
Secondary alcohol
Organoheterocyclic compound
Secondary amine
Polyol
Acetal
Azacycle
Oxacycle
Primary alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organopnictogen compound
Amine
Alcohol
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

O-beta-D-glucosylzeatin (CHEBI:38266 )

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

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

Fruit

Pome

Drupe

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

Tropical fruit

Berry

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

Other fruit

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

Citrus

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

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

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

Root vegetable

Cabbage

Leaf vegetable

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

Mushroom

Tuber

Onion-family vegetable

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

Other vegetable

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

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

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

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

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

Gourd

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

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.5	ALOGPS
logP	-2.1	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	6.11	ChemAxon
pKa (Strongest Basic)	0.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	165.87 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	95.71 m³·mol⁻¹	ChemAxon
Polarizability	38.87 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	191.467	32859911
AllCCS	[M+H-H2O]+	188.742	32859911
AllCCS	[M+Na]+	194.698	32859911
AllCCS	[M+NH4]+	193.979	32859911
AllCCS	[M-H]-	186.402	32859911
AllCCS	[M+Na-2H]-	186.588	32859911
AllCCS	[M+HCOO]-	186.932	32859911
DeepCCS	[M+H]+	186.89	30932474
DeepCCS	[M-H]-	184.495	30932474
DeepCCS	[M-2H]-	217.378	30932474
DeepCCS	[M+Na]+	192.803	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine,5TMS,isomer #1	C/C(=C\CN(C1=C2N=CN=C2N=C[NH]1)[Si](C)(C)C)CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3346.6	Semi standard non polar	33892256
6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine,5TMS,isomer #1	C/C(=C\CN(C1=C2N=CN=C2N=C[NH]1)[Si](C)(C)C)CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3203.1	Standard non polar	33892256
6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine,5TMS,isomer #1	C/C(=C\CN(C1=C2N=CN=C2N=C[NH]1)[Si](C)(C)C)CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4034.8	Standard polar	33892256
6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine,5TMS,isomer #2	C/C(=C\CNC1=C2N=CN=C2N=CN1[Si](C)(C)C)CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3441.8	Semi standard non polar	33892256
6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine,5TMS,isomer #2	C/C(=C\CNC1=C2N=CN=C2N=CN1[Si](C)(C)C)CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3364.9	Standard non polar	33892256
6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine,5TMS,isomer #2	C/C(=C\CNC1=C2N=CN=C2N=CN1[Si](C)(C)C)CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4324.4	Standard polar	33892256
6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine,5TMS,isomer #3	C/C(=C\CN(C1=C2N=CN=C2N=CN1[Si](C)(C)C)[Si](C)(C)C)CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3360.6	Semi standard non polar	33892256
6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine,5TMS,isomer #3	C/C(=C\CN(C1=C2N=CN=C2N=CN1[Si](C)(C)C)[Si](C)(C)C)CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3318.9	Standard non polar	33892256
6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine,5TMS,isomer #3	C/C(=C\CN(C1=C2N=CN=C2N=CN1[Si](C)(C)C)[Si](C)(C)C)CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4136.2	Standard polar	33892256
6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine,5TMS,isomer #4	C/C(=C\CN(C1=C2N=CN=C2N=CN1[Si](C)(C)C)[Si](C)(C)C)CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3364.0	Semi standard non polar	33892256
6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine,5TMS,isomer #4	C/C(=C\CN(C1=C2N=CN=C2N=CN1[Si](C)(C)C)[Si](C)(C)C)CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3335.8	Standard non polar	33892256
6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine,5TMS,isomer #4	C/C(=C\CN(C1=C2N=CN=C2N=CN1[Si](C)(C)C)[Si](C)(C)C)CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4117.0	Standard polar	33892256
6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine,5TMS,isomer #5	C/C(=C\CN(C1=C2N=CN=C2N=CN1[Si](C)(C)C)[Si](C)(C)C)CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3354.3	Semi standard non polar	33892256
6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine,5TMS,isomer #5	C/C(=C\CN(C1=C2N=CN=C2N=CN1[Si](C)(C)C)[Si](C)(C)C)CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3325.4	Standard non polar	33892256
6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine,5TMS,isomer #5	C/C(=C\CN(C1=C2N=CN=C2N=CN1[Si](C)(C)C)[Si](C)(C)C)CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4166.2	Standard polar	33892256
6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine,5TMS,isomer #6	C/C(=C\CN(C1=C2N=CN=C2N=CN1[Si](C)(C)C)[Si](C)(C)C)CO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3357.2	Semi standard non polar	33892256
6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine,5TMS,isomer #6	C/C(=C\CN(C1=C2N=CN=C2N=CN1[Si](C)(C)C)[Si](C)(C)C)CO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3305.7	Standard non polar	33892256
6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine,5TMS,isomer #6	C/C(=C\CN(C1=C2N=CN=C2N=CN1[Si](C)(C)C)[Si](C)(C)C)CO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4101.6	Standard polar	33892256
6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine,6TMS,isomer #1	C/C(=C\CN(C1=C2N=CN=C2N=CN1[Si](C)(C)C)[Si](C)(C)C)CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3430.7	Semi standard non polar	33892256
6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine,6TMS,isomer #1	C/C(=C\CN(C1=C2N=CN=C2N=CN1[Si](C)(C)C)[Si](C)(C)C)CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3286.7	Standard non polar	33892256
6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine,6TMS,isomer #1	C/C(=C\CN(C1=C2N=CN=C2N=CN1[Si](C)(C)C)[Si](C)(C)C)CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3921.0	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 - 6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine 10V, Positive-QTOF	splash10-0w30-0298000000-678c0fd32c5a316fdde2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine 20V, Positive-QTOF	splash10-0udr-4982000000-93e6fbf8b77b7ed05948	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine 40V, Positive-QTOF	splash10-0f79-9730000000-769ec979a442986534a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine 10V, Negative-QTOF	splash10-001i-1439000000-01b1d4b9c22163da5e55	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine 20V, Negative-QTOF	splash10-01q9-3924000000-ca0daf6896587aa129aa	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine 40V, Negative-QTOF	splash10-053u-8910000000-a06ad60ece93e54d294d	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine 10V, Positive-QTOF	splash10-001i-0019000000-2c70425e036b227bbae3	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine 20V, Positive-QTOF	splash10-0udi-0292000000-47b6e456feb6c07e2b11	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine 40V, Positive-QTOF	splash10-0f79-3890000000-cef5c68fcd71b09170ee	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine 10V, Negative-QTOF	splash10-001i-0319000000-09a2cada4b696df94078	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine 20V, Negative-QTOF	splash10-0j4i-5389000000-7ffde7d78e85e3603b5f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine 40V, Negative-QTOF	splash10-053r-5910000000-86999dda86df00397445	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

FDB005542

KNApSAcK ID

Not Available

Chemspider ID

4574478

KEGG Compound ID

C03423

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

38266

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 6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine (HMDB0302640)

MOL for HMDB0302640 (6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine)

3D MOL for HMDB0302640 (6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine)

3D SDF for HMDB0302640 (6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine)

3D-SDF for HMDB0302640 (6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine)

PDB for HMDB0302640 (6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine)

3D PDB for HMDB0302640 (6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine)

SMILES for HMDB0302640 (6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine)

INCHI for HMDB0302640 (6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine)

Structure for HMDB0302640 (6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine)

3D Structure for HMDB0302640 (6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra