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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 19:21:22 UTC

Update Date

2021-09-23 19:21:22 UTC

HMDB ID

HMDB0302642

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzyladenine 3-O-beta-D-glucoside

Description

Benzyladenine 3-o-beta-d-glucoside is a member of the class of compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether). Benzyladenine 3-o-beta-d-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Benzyladenine 3-o-beta-d-glucoside can be found in soy bean, which makes benzyladenine 3-o-beta-d-glucoside a potential biomarker for the consumption of this food product.

Structure

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

  Mrv0541 02241212592D          

 28 31  0  0  0  0            999 V2000
   -1.3259   -0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404   -1.2670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -2.5045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732   -1.0120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732   -2.3469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062    0.1277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562   -0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812   -0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813    0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563    0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540   -3.3244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5605   -3.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5605   -4.5619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1540   -4.9744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8685   -4.5619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8685   -3.7369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5830   -3.3244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749   -4.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540   -5.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830   -4.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749   -5.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 19 20  1  0  0  0  0
 19 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  1  0  0  0
 22 21  1  0  0  0  0
 21 26  1  6  0  0  0
 22 23  1  0  0  0  0
 22 27  1  1  0  0  0
 23 18  1  0  0  0  0
 23 24  1  6  0  0  0
 25 28  1  0  0  0  0
 18  8  1  1  0  0  0
M  END

HMDB0302642
     RDKit          3D
Benzyladenine 3-O-beta-D-glucoside
 49 52  0  0  0  0  0  0  0  0999 V2000
   -5.7361    1.6180   -1.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8492    0.3414   -0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6601   -0.0614    0.0914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4726   -0.0348   -0.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499   -0.4127    0.1853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2471   -0.7453   -0.5629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686   -0.9652   -1.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2219   -1.2418   -2.1042 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058   -1.2026   -0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2232   -1.3972   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1780   -1.7204   -1.5886 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5463   -1.9139   -1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -0.6389   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1958   -0.6916    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7062    0.4372    0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313    1.6183    0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646    1.6880   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3584    0.5378   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462   -1.2710    0.7144 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605   -0.9675    1.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878   -0.7838    1.2949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -0.8899    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920    0.6758    1.1842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8651    0.1249    2.4378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453    1.6554    1.1914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2591    2.2939   -0.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5446    0.8486    1.2885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4895    0.0425    2.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4632    2.2160   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0133   -0.3700   -1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7390    0.2889   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8204   -1.1252    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858   -1.2949    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992   -0.9128   -2.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8835   -1.8074   -2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6228   -2.7425   -0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1398   -2.1580   -2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204   -1.6308    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6219    0.4493    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4199    2.5395    1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3222    2.6098   -0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471    0.6013   -1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9857   -0.8792    2.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968    1.2242    0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    0.6146    3.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855    2.3998    1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469    2.3574   -0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4015    1.5203    1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8448   -0.8442    2.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  5 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27  3  1  0
 22  6  1  0
 22  9  1  0
 18 13  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  1
  5 33  1  1
  7 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 23 44  1  6
 24 45  1  0
 25 46  1  1
 26 47  1  0
 27 48  1  1
 28 49  1  0
M  END

  Mrv0541 02241212592D          

 28 31  0  0  0  0            999 V2000
   -1.3259   -0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404   -1.2670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -2.5045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732   -1.0120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732   -2.3469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062    0.1277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562   -0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812   -0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813    0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563    0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540   -3.3244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5605   -3.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5605   -4.5619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1540   -4.9744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8685   -4.5619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8685   -3.7369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5830   -3.3244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749   -4.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540   -5.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830   -4.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749   -5.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 19 20  1  0  0  0  0
 19 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  1  0  0  0
 22 21  1  0  0  0  0
 21 26  1  6  0  0  0
 22 23  1  0  0  0  0
 22 27  1  1  0  0  0
 23 18  1  0  0  0  0
 23 24  1  6  0  0  0
 25 28  1  0  0  0  0
 18  8  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0302642

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)N1C=NC2=C(NCC3=CC=CC=C3)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N5O5/c24-7-11-13(25)14(26)15(27)18(28-11)23-9-22-12-16(20-8-21-17(12)23)19-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-15,18,24-27H,6-7H2,(H,19,20,21)/t11-,13-,14+,15-,18-/m1/s1

> <INCHI_KEY>
KRUUBWXADMDQSI-BWOYXGKQSA-N

> <FORMULA>
C18H21N5O5

> <MOLECULAR_WEIGHT>
387.3898

> <EXACT_MASS>
387.154268807

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
39.69623775366332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-[6-(benzylamino)-9H-purin-9-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-0.6951216150000001

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.271562580131793

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.357906676225927

> <JCHEM_PKA_STRONGEST_BASIC>
4.841656439683046

> <JCHEM_POLAR_SURFACE_AREA>
145.78

> <JCHEM_REFRACTIVITY>
99.26409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-[6-(benzylamino)purin-9-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302642
     RDKit          3D
Benzyladenine 3-O-beta-D-glucoside
 49 52  0  0  0  0  0  0  0  0999 V2000
   -5.7361    1.6180   -1.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8492    0.3414   -0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6601   -0.0614    0.0914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4726   -0.0348   -0.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499   -0.4127    0.1853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2471   -0.7453   -0.5629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686   -0.9652   -1.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2219   -1.2418   -2.1042 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058   -1.2026   -0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2232   -1.3972   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1780   -1.7204   -1.5886 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5463   -1.9139   -1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -0.6389   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1958   -0.6916    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7062    0.4372    0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313    1.6183    0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646    1.6880   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3584    0.5378   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462   -1.2710    0.7144 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605   -0.9675    1.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878   -0.7838    1.2949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -0.8899    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920    0.6758    1.1842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8651    0.1249    2.4378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453    1.6554    1.1914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2591    2.2939   -0.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5446    0.8486    1.2885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4895    0.0425    2.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4632    2.2160   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0133   -0.3700   -1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7390    0.2889   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8204   -1.1252    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858   -1.2949    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992   -0.9128   -2.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8835   -1.8074   -2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6228   -2.7425   -0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1398   -2.1580   -2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204   -1.6308    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6219    0.4493    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4199    2.5395    1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3222    2.6098   -0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471    0.6013   -1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9857   -0.8792    2.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968    1.2242    0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    0.6146    3.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855    2.3998    1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469    2.3574   -0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4015    1.5203    1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8448   -0.8442    2.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  5 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27  3  1  0
 22  6  1  0
 22  9  1  0
 18 13  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  1
  5 33  1  1
  7 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 23 44  1  6
 24 45  1  0
 25 46  1  1
 26 47  1  0
 27 48  1  1
 28 49  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      -2.475  -1.595   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -3.809  -2.365   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -3.809  -3.905   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -2.475  -4.675   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.141  -3.905   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.141  -2.365   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.323  -1.889   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       0.323  -4.381   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.228  -3.135   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -2.438   0.238   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.898   0.238   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.412  -1.095   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.952  -1.095   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.722   0.238   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.952   1.572   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.412   1.572   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.642   0.238   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.287  -6.206   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.046  -6.976   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.046  -8.516   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.287  -9.286   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.621  -8.516   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.621  -6.976   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.955  -6.206   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.380  -9.286   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.287 -10.826   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.955  -9.286   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.380 -10.826   0.000  0.00  0.00           O+0
CONECT    1    2    6   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6    9                                                       
CONECT    8    5    9   18                                                  
CONECT    9    7    8                                                       
CONECT   10    1   11                                                       
CONECT   11   10   17                                                       
CONECT   12   13   17                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   11                                                  
CONECT   18   19   23    8                                                  
CONECT   19   20   18                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   18   24                                                  
CONECT   24   23                                                            
CONECT   25   20   28                                                       
CONECT   26   21                                                            
CONECT   27   22                                                            
CONECT   28   25                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0302642
HETATM    1  O1  UNL     1      -5.736   1.618  -1.259  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.849   0.341  -0.745  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.660  -0.061   0.091  1.00  0.00           C  
HETATM    4  O2  UNL     1      -3.473  -0.035  -0.650  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.450  -0.413   0.185  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.247  -0.745  -0.563  1.00  0.00           N  
HETATM    7  C4  UNL     1      -1.069  -0.965  -1.860  1.00  0.00           C  
HETATM    8  N2  UNL     1       0.222  -1.242  -2.104  1.00  0.00           N  
HETATM    9  C5  UNL     1       0.906  -1.203  -0.943  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.223  -1.397  -0.583  1.00  0.00           C  
HETATM   11  N3  UNL     1       3.178  -1.720  -1.589  1.00  0.00           N  
HETATM   12  C7  UNL     1       4.546  -1.914  -1.155  1.00  0.00           C  
HETATM   13  C8  UNL     1       5.018  -0.639  -0.562  1.00  0.00           C  
HETATM   14  C9  UNL     1       6.196  -0.692   0.165  1.00  0.00           C  
HETATM   15  C10 UNL     1       6.706   0.437   0.742  1.00  0.00           C  
HETATM   16  C11 UNL     1       6.031   1.618   0.588  1.00  0.00           C  
HETATM   17  C12 UNL     1       4.865   1.688  -0.128  1.00  0.00           C  
HETATM   18  C13 UNL     1       4.358   0.538  -0.708  1.00  0.00           C  
HETATM   19  N4  UNL     1       2.546  -1.271   0.714  1.00  0.00           N  
HETATM   20  C14 UNL     1       1.661  -0.968   1.673  1.00  0.00           C  
HETATM   21  N5  UNL     1       0.388  -0.784   1.295  1.00  0.00           N  
HETATM   22  C15 UNL     1      -0.023  -0.890   0.023  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.092   0.676   1.184  1.00  0.00           C  
HETATM   24  O3  UNL     1      -1.865   0.125   2.438  1.00  0.00           O  
HETATM   25  C17 UNL     1      -3.245   1.655   1.191  1.00  0.00           C  
HETATM   26  O4  UNL     1      -3.259   2.294  -0.047  1.00  0.00           O  
HETATM   27  C18 UNL     1      -4.545   0.849   1.288  1.00  0.00           C  
HETATM   28  O5  UNL     1      -4.490   0.043   2.428  1.00  0.00           O  
HETATM   29  H1  UNL     1      -6.463   2.216  -0.902  1.00  0.00           H  
HETATM   30  H2  UNL     1      -6.013  -0.370  -1.571  1.00  0.00           H  
HETATM   31  H3  UNL     1      -6.739   0.289  -0.094  1.00  0.00           H  
HETATM   32  H4  UNL     1      -4.820  -1.125   0.387  1.00  0.00           H  
HETATM   33  H5  UNL     1      -2.786  -1.295   0.782  1.00  0.00           H  
HETATM   34  H6  UNL     1      -1.899  -0.913  -2.575  1.00  0.00           H  
HETATM   35  H7  UNL     1       2.883  -1.807  -2.576  1.00  0.00           H  
HETATM   36  H8  UNL     1       4.623  -2.742  -0.410  1.00  0.00           H  
HETATM   37  H9  UNL     1       5.140  -2.158  -2.078  1.00  0.00           H  
HETATM   38  H10 UNL     1       6.720  -1.631   0.280  1.00  0.00           H  
HETATM   39  H11 UNL     1       7.622   0.449   1.320  1.00  0.00           H  
HETATM   40  H12 UNL     1       6.420   2.540   1.042  1.00  0.00           H  
HETATM   41  H13 UNL     1       4.322   2.610  -0.258  1.00  0.00           H  
HETATM   42  H14 UNL     1       3.447   0.601  -1.269  1.00  0.00           H  
HETATM   43  H15 UNL     1       1.986  -0.879   2.709  1.00  0.00           H  
HETATM   44  H16 UNL     1      -1.197   1.224   0.852  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.309   0.615   3.168  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.186   2.400   1.985  1.00  0.00           H  
HETATM   47  H19 UNL     1      -2.347   2.357  -0.446  1.00  0.00           H  
HETATM   48  H20 UNL     1      -5.401   1.520   1.394  1.00  0.00           H  
HETATM   49  H21 UNL     1      -4.845  -0.844   2.232  1.00  0.00           H  
CONECT    1    2   29
CONECT    2    3   30   31
CONECT    3    4   27   32
CONECT    4    5
CONECT    5    6   23   33
CONECT    6    7   22
CONECT    7    8    8   34
CONECT    8    9
CONECT    9   10   10   22
CONECT   10   11   19
CONECT   11   12   35
CONECT   12   13   36   37
CONECT   13   14   14   18
CONECT   14   15   38
CONECT   15   16   16   39
CONECT   16   17   40
CONECT   17   18   18   41
CONECT   18   42
CONECT   19   20   20
CONECT   20   21   43
CONECT   21   22   22
CONECT   23   24   25   44
CONECT   24   45
CONECT   25   26   27   46
CONECT   26   47
CONECT   27   28   48
CONECT   28   49
END

HMDB0302642
     RDKit          3D
Benzyladenine 3-O-beta-D-glucoside
 49 52  0  0  0  0  0  0  0  0999 V2000
   -5.7361    1.6180   -1.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8492    0.3414   -0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6601   -0.0614    0.0914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4726   -0.0348   -0.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499   -0.4127    0.1853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2471   -0.7453   -0.5629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686   -0.9652   -1.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2219   -1.2418   -2.1042 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058   -1.2026   -0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2232   -1.3972   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1780   -1.7204   -1.5886 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5463   -1.9139   -1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -0.6389   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1958   -0.6916    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7062    0.4372    0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313    1.6183    0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646    1.6880   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3584    0.5378   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462   -1.2710    0.7144 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605   -0.9675    1.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878   -0.7838    1.2949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -0.8899    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920    0.6758    1.1842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8651    0.1249    2.4378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453    1.6554    1.1914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2591    2.2939   -0.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5446    0.8486    1.2885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4895    0.0425    2.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4632    2.2160   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0133   -0.3700   -1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7390    0.2889   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8204   -1.1252    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858   -1.2949    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992   -0.9128   -2.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8835   -1.8074   -2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6228   -2.7425   -0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1398   -2.1580   -2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204   -1.6308    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6219    0.4493    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4199    2.5395    1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3222    2.6098   -0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471    0.6013   -1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9857   -0.8792    2.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968    1.2242    0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    0.6146    3.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855    2.3998    1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469    2.3574   -0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4015    1.5203    1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8448   -0.8442    2.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  5 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27  3  1  0
 22  6  1  0
 22  9  1  0
 18 13  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  1
  5 33  1  1
  7 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 23 44  1  6
 24 45  1  0
 25 46  1  1
 26 47  1  0
 27 48  1  1
 28 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Benzyladenine 3-O-b-D-glucoside	Generator
Benzyladenine 3-O-β-D-glucoside	Generator

Chemical Formula

C₁₈H₂₁N₅O₅

Average Molecular Weight

387.3898

Monoisotopic Molecular Weight

387.154268807

IUPAC Name

(2R,3R,4S,5S,6R)-2-[6-(benzylamino)-9H-purin-9-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2R,3R,4S,5S,6R)-2-[6-(benzylamino)purin-9-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)N1C=NC2=C(NCC3=CC=CC=C3)N=CN=C12

InChI Identifier

InChI=1S/C18H21N5O5/c24-7-11-13(25)14(26)15(27)18(28-11)23-9-22-12-16(20-8-21-17(12)23)19-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-15,18,24-27H,6-7H2,(H,19,20,21)/t11-,13-,14+,15-,18-/m1/s1

InChI Key

KRUUBWXADMDQSI-BWOYXGKQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glycosylamines

Alternative Parents

Substituents

Hexose monosaccharide
N-glycosyl compound
6-alkylaminopurine
6-aminopurine
Imidazopyrimidine
Purine
Benzylamine
Aminopyrimidine
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Monosaccharide
N-substituted imidazole
Oxane
Pyrimidine
Imidolactam
Benzenoid
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
Polyol
Secondary amine
Organoheterocyclic compound
Azacycle
Oxacycle
Organic nitrogen compound
Hydrocarbon derivative
Primary alcohol
Alcohol
Amine
Organonitrogen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302642)

Food

Soy

Soy bean (FooDB: FOOD00085)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.16	ALOGPS
logP	-0.7	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	12.36	ChemAxon
pKa (Strongest Basic)	4.84	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	5	ChemAxon
Refractivity	99.26 m³·mol⁻¹	ChemAxon
Polarizability	39.7 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	192.117	32859911
AllCCS	[M+H-H2O]+	189.506	32859911
AllCCS	[M+Na]+	195.209	32859911
AllCCS	[M+NH4]+	194.521	32859911
AllCCS	[M-H]-	186.951	32859911
AllCCS	[M+Na-2H]-	186.892	32859911
AllCCS	[M+HCOO]-	186.97	32859911
DeepCCS	[M-2H]-	213.531	30932474
DeepCCS	[M+Na]+	188.761	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Benzyladenine 3-O-beta-D-glucoside,5TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N(CC4=CC=CC=C4)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3383.0	Semi standard non polar	33892256
Benzyladenine 3-O-beta-D-glucoside,5TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N(CC4=CC=CC=C4)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3152.7	Standard non polar	33892256
Benzyladenine 3-O-beta-D-glucoside,5TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N(CC4=CC=CC=C4)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3955.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Benzyladenine 3-O-beta-D-glucoside GC-MS (5 TMS)	splash10-0002-2490000000-a6babed0cdb5efa471ee	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Benzyladenine 3-O-beta-D-glucoside GC-MS (4 TMS)	splash10-0693-2691000000-b0964b3865f5e7d3f666	2014-06-16	HMDB team, MONA, MassBank	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyladenine 3-O-beta-D-glucoside 10V, Positive-QTOF	splash10-004i-2094000000-b6e2040231147ef88db1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyladenine 3-O-beta-D-glucoside 20V, Positive-QTOF	splash10-004l-8390000000-883550804799b2e0f899	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyladenine 3-O-beta-D-glucoside 40V, Positive-QTOF	splash10-0006-9230000000-e8b804deffb5929a3f2c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyladenine 3-O-beta-D-glucoside 10V, Negative-QTOF	splash10-0079-0298000000-da5372838573871285b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyladenine 3-O-beta-D-glucoside 20V, Negative-QTOF	splash10-00di-0190000000-3389ab74ee3b43bbb27f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyladenine 3-O-beta-D-glucoside 40V, Negative-QTOF	splash10-001i-2930000000-36b7747753690f71d9f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyladenine 3-O-beta-D-glucoside 10V, Positive-QTOF	splash10-002r-0059000000-c9ce686522df827031f6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyladenine 3-O-beta-D-glucoside 20V, Positive-QTOF	splash10-004i-3190000000-cc653f3439b1170cc172	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyladenine 3-O-beta-D-glucoside 40V, Positive-QTOF	splash10-0006-9000000000-ec4fd596535a4131d44e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyladenine 3-O-beta-D-glucoside 10V, Negative-QTOF	splash10-000i-0029000000-b6a924d3b0c4a6b1020a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyladenine 3-O-beta-D-glucoside 20V, Negative-QTOF	splash10-00di-0091000000-70fb075f67d167d1ff93	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyladenine 3-O-beta-D-glucoside 40V, Negative-QTOF	splash10-001i-3920000000-c7e2d2e22709bdf29cdf	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

FDB005549

KNApSAcK ID

Not Available

Chemspider ID

9727574

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11552796

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Benzyladenine 3-O-beta-D-glucoside (HMDB0302642)

MOL for HMDB0302642 (Benzyladenine 3-O-beta-D-glucoside)

3D MOL for HMDB0302642 (Benzyladenine 3-O-beta-D-glucoside)

3D SDF for HMDB0302642 (Benzyladenine 3-O-beta-D-glucoside)

3D-SDF for HMDB0302642 (Benzyladenine 3-O-beta-D-glucoside)

PDB for HMDB0302642 (Benzyladenine 3-O-beta-D-glucoside)

3D PDB for HMDB0302642 (Benzyladenine 3-O-beta-D-glucoside)

SMILES for HMDB0302642 (Benzyladenine 3-O-beta-D-glucoside)

INCHI for HMDB0302642 (Benzyladenine 3-O-beta-D-glucoside)

Structure for HMDB0302642 (Benzyladenine 3-O-beta-D-glucoside)

3D Structure for HMDB0302642 (Benzyladenine 3-O-beta-D-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra