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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 19:21:49 UTC

Update Date

2021-09-23 19:21:49 UTC

HMDB ID

HMDB0302643

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzyladenine 7-O-beta-D-glucoside

Description

(3R,4S,5S,6R)-2-[6-(benzylamino)-7H-purin-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol 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). Based on a literature review very few articles have been published on (3R,4S,5S,6R)-2-[6-(benzylamino)-7H-purin-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

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
   -2.0207    0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7350    1.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4495    2.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1641    1.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1641    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496    0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732   -0.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877   -0.5995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6022   -0.1870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6021    0.6380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8877    1.0505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1732    0.6380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5413    1.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3166   -0.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3166    1.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    1.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311   -0.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  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
  7 18  1  0  0  0  0
M  END

HMDB0302643
     RDKit          3D
Benzyladenine 7-O-beta-D-glucoside
 49 52  0  0  0  0  0  0  0  0999 V2000
   -2.1512   -1.3270    3.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2183   -1.8360    1.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1372   -1.0310    1.1151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6832    0.2508    1.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906    0.4344    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843    1.8579    0.1347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698    2.6978    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862    3.9604   -0.0824 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7480    3.9550   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589    4.9176   -0.3993 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730    4.6796   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886    3.4184   -0.3490 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480    2.3520   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784    1.0570   -0.0429 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432    0.9316   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183   -0.4433   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.7294    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -2.0321    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4580   -3.0509    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478   -2.7888   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646   -1.4778   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083    2.6336   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -0.3527   -0.9260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7732    0.3068   -1.9504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8305   -0.7609   -1.3299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8600   -1.4389   -2.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3157   -1.6858   -0.2258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6215   -2.0382   -0.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2513   -0.3449    3.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012   -2.8930    2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1982   -1.9696    1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1221   -1.0203    1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7508   -0.0032    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5051    2.3996    0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1832    5.4859   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0862    0.1967    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3555    1.4337   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702    1.5605    0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3444    0.0433    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1761   -2.2459    1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7769   -4.0790    0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478   -3.5701   -0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992   -1.3429   -1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843   -1.3032   -0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584   -0.1661   -2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5299    0.0931   -1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7215   -0.8451   -3.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7009   -2.5948   -0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2266   -1.2951   -0.2492 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  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 13 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
 21 16  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  1
  5 33  1  0
  7 34  1  0
 11 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  1
 24 45  1  0
 25 46  1  6
 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
   -2.0207    0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7350    1.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4495    2.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1641    1.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1641    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496    0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732   -0.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877   -0.5995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6022   -0.1870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6021    0.6380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8877    1.0505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1732    0.6380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5413    1.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3166   -0.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3166    1.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    1.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311   -0.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  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
  7 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302643

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)N1C=NC2=C1C(NCC1=CC=CC=C1)=NC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N5O5/c24-7-11-13(25)14(26)15(27)18(28-11)23-9-22-17-12(23)16(20-8-21-17)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>
MFMRRPHRZQYKIJ-XPDDWETNSA-N

> <FORMULA>
C18H21N5O5

> <MOLECULAR_WEIGHT>
387.3898

> <EXACT_MASS>
387.154268807

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
38.22873012374061

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5S,6R)-2-[6-(benzylamino)-7H-purin-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-0.7375791156666665

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.272729930260414

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.359141105300633

> <JCHEM_PKA_STRONGEST_BASIC>
5.100467456553692

> <JCHEM_POLAR_SURFACE_AREA>
145.78

> <JCHEM_REFRACTIVITY>
100.88429999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,5S,6R)-2-[6-(benzylamino)purin-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302643
     RDKit          3D
Benzyladenine 7-O-beta-D-glucoside
 49 52  0  0  0  0  0  0  0  0999 V2000
   -2.1512   -1.3270    3.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2183   -1.8360    1.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1372   -1.0310    1.1151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6832    0.2508    1.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906    0.4344    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843    1.8579    0.1347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698    2.6978    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862    3.9604   -0.0824 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7480    3.9550   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589    4.9176   -0.3993 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730    4.6796   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886    3.4184   -0.3490 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480    2.3520   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784    1.0570   -0.0429 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432    0.9316   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183   -0.4433   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.7294    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -2.0321    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4580   -3.0509    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478   -2.7888   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646   -1.4778   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083    2.6336   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -0.3527   -0.9260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7732    0.3068   -1.9504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8305   -0.7609   -1.3299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8600   -1.4389   -2.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3157   -1.6858   -0.2258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6215   -2.0382   -0.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2513   -0.3449    3.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012   -2.8930    2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1982   -1.9696    1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1221   -1.0203    1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7508   -0.0032    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5051    2.3996    0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1832    5.4859   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0862    0.1967    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3555    1.4337   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702    1.5605    0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3444    0.0433    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1761   -2.2459    1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7769   -4.0790    0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478   -3.5701   -0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992   -1.3429   -1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843   -1.3032   -0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584   -0.1661   -2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5299    0.0931   -1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7215   -0.8451   -3.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7009   -2.5948   -0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2266   -1.2951   -0.2492 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  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 13 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
 21 16  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  1
  5 33  1  0
  7 34  1  0
 11 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  1
 24 45  1  0
 25 46  1  6
 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      -3.772   1.008   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.105   3.318   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.439   4.088   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.773   3.318   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.773   1.778   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.439   1.008   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.106   1.778   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.323  -0.349   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.657  -1.119   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.991  -0.349   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.991   1.191   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.657   1.961   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.323   1.191   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.010   1.961   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.324  -1.119   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.324   1.961   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.657   3.501   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.658  -0.349   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   18                                                  
CONECT    8    5    9                                                       
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    7                                                  
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    HMDB0302643
HETATM    1  O1  UNL     1      -2.151  -1.327   3.287  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.218  -1.836   1.995  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.137  -1.031   1.115  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.683   0.251   1.044  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.491   0.434   0.343  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.384   1.858   0.135  1.00  0.00           N  
HETATM    7  C4  UNL     1      -2.470   2.698   0.118  1.00  0.00           C  
HETATM    8  N2  UNL     1      -2.086   3.960  -0.082  1.00  0.00           N  
HETATM    9  C5  UNL     1      -0.748   3.955  -0.198  1.00  0.00           C  
HETATM   10  N3  UNL     1       0.159   4.918  -0.399  1.00  0.00           N  
HETATM   11  C6  UNL     1       1.473   4.680  -0.478  1.00  0.00           C  
HETATM   12  N4  UNL     1       1.889   3.418  -0.349  1.00  0.00           N  
HETATM   13  C7  UNL     1       1.048   2.352  -0.140  1.00  0.00           C  
HETATM   14  N5  UNL     1       1.578   1.057  -0.043  1.00  0.00           N  
HETATM   15  C8  UNL     1       3.043   0.932  -0.124  1.00  0.00           C  
HETATM   16  C9  UNL     1       3.518  -0.443  -0.036  1.00  0.00           C  
HETATM   17  C10 UNL     1       4.732  -0.729   0.549  1.00  0.00           C  
HETATM   18  C11 UNL     1       5.221  -2.032   0.647  1.00  0.00           C  
HETATM   19  C12 UNL     1       4.458  -3.051   0.141  1.00  0.00           C  
HETATM   20  C13 UNL     1       3.248  -2.789  -0.446  1.00  0.00           C  
HETATM   21  C14 UNL     1       2.765  -1.478  -0.540  1.00  0.00           C  
HETATM   22  C15 UNL     1      -0.308   2.634  -0.062  1.00  0.00           C  
HETATM   23  C16 UNL     1      -1.460  -0.353  -0.926  1.00  0.00           C  
HETATM   24  O3  UNL     1      -0.773   0.307  -1.950  1.00  0.00           O  
HETATM   25  C17 UNL     1      -2.830  -0.761  -1.330  1.00  0.00           C  
HETATM   26  O4  UNL     1      -2.860  -1.439  -2.548  1.00  0.00           O  
HETATM   27  C18 UNL     1      -3.316  -1.686  -0.226  1.00  0.00           C  
HETATM   28  O5  UNL     1      -4.621  -2.038  -0.510  1.00  0.00           O  
HETATM   29  H1  UNL     1      -2.251  -0.345   3.214  1.00  0.00           H  
HETATM   30  H2  UNL     1      -2.601  -2.893   2.112  1.00  0.00           H  
HETATM   31  H3  UNL     1      -1.198  -1.970   1.555  1.00  0.00           H  
HETATM   32  H4  UNL     1      -4.122  -1.020   1.606  1.00  0.00           H  
HETATM   33  H5  UNL     1      -0.751  -0.003   1.031  1.00  0.00           H  
HETATM   34  H6  UNL     1      -3.505   2.400   0.247  1.00  0.00           H  
HETATM   35  H7  UNL     1       2.183   5.486  -0.642  1.00  0.00           H  
HETATM   36  H8  UNL     1       1.086   0.197   0.066  1.00  0.00           H  
HETATM   37  H9  UNL     1       3.356   1.434  -1.075  1.00  0.00           H  
HETATM   38  H10 UNL     1       3.470   1.560   0.707  1.00  0.00           H  
HETATM   39  H11 UNL     1       5.344   0.043   0.951  1.00  0.00           H  
HETATM   40  H12 UNL     1       6.176  -2.246   1.110  1.00  0.00           H  
HETATM   41  H13 UNL     1       4.777  -4.079   0.184  1.00  0.00           H  
HETATM   42  H14 UNL     1       2.648  -3.570  -0.842  1.00  0.00           H  
HETATM   43  H15 UNL     1       1.799  -1.343  -1.020  1.00  0.00           H  
HETATM   44  H16 UNL     1      -0.884  -1.303  -0.724  1.00  0.00           H  
HETATM   45  H17 UNL     1       0.058  -0.166  -2.203  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.530   0.093  -1.430  1.00  0.00           H  
HETATM   47  H19 UNL     1      -2.721  -0.845  -3.305  1.00  0.00           H  
HETATM   48  H20 UNL     1      -2.701  -2.595  -0.276  1.00  0.00           H  
HETATM   49  H21 UNL     1      -5.227  -1.295  -0.249  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
CONECT   11   12   12   35
CONECT   12   13
CONECT   13   14   22   22
CONECT   14   15   36
CONECT   15   16   37   38
CONECT   16   17   17   21
CONECT   17   18   39
CONECT   18   19   19   40
CONECT   19   20   41
CONECT   20   21   21   42
CONECT   21   43
CONECT   23   24   25   44
CONECT   24   45
CONECT   25   26   27   46
CONECT   26   47
CONECT   27   28   48
CONECT   28   49
END

HMDB0302643
     RDKit          3D
Benzyladenine 7-O-beta-D-glucoside
 49 52  0  0  0  0  0  0  0  0999 V2000
   -2.1512   -1.3270    3.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2183   -1.8360    1.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1372   -1.0310    1.1151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6832    0.2508    1.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906    0.4344    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843    1.8579    0.1347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698    2.6978    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862    3.9604   -0.0824 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7480    3.9550   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589    4.9176   -0.3993 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730    4.6796   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886    3.4184   -0.3490 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480    2.3520   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784    1.0570   -0.0429 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432    0.9316   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183   -0.4433   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.7294    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -2.0321    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4580   -3.0509    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478   -2.7888   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646   -1.4778   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083    2.6336   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -0.3527   -0.9260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7732    0.3068   -1.9504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8305   -0.7609   -1.3299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8600   -1.4389   -2.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3157   -1.6858   -0.2258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6215   -2.0382   -0.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2513   -0.3449    3.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012   -2.8930    2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1982   -1.9696    1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1221   -1.0203    1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7508   -0.0032    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5051    2.3996    0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1832    5.4859   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0862    0.1967    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3555    1.4337   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702    1.5605    0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3444    0.0433    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1761   -2.2459    1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7769   -4.0790    0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478   -3.5701   -0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992   -1.3429   -1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843   -1.3032   -0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584   -0.1661   -2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5299    0.0931   -1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7215   -0.8451   -3.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7009   -2.5948   -0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2266   -1.2951   -0.2492 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  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 13 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
 21 16  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  1
  5 33  1  0
  7 34  1  0
 11 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  1
 24 45  1  0
 25 46  1  6
 26 47  1  0
 27 48  1  1
 28 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Benzyladenine 7-O-b-D-glucoside	Generator
Benzyladenine 7-O-β-D-glucoside	Generator

Chemical Formula

C₁₈H₂₁N₅O₅

Average Molecular Weight

387.3898

Monoisotopic Molecular Weight

387.154268807

IUPAC Name

(3R,4S,5S,6R)-2-[6-(benzylamino)-7H-purin-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(3R,4S,5S,6R)-2-[6-(benzylamino)purin-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)N1C=NC2=C1C(NCC1=CC=CC=C1)=NC=N2

InChI Identifier

InChI=1S/C18H21N5O5/c24-7-11-13(25)14(26)15(27)18(28-11)23-9-22-17-12(23)16(20-8-21-17)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

MFMRRPHRZQYKIJ-XPDDWETNSA-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

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	0.14	ALOGPS
logP	-0.74	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	12.36	ChemAxon
pKa (Strongest Basic)	5.1	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	100.88 m³·mol⁻¹	ChemAxon
Polarizability	38.23 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]+	192.296	32859911
AllCCS	[M+H-H2O]+	189.672	32859911
AllCCS	[M+Na]+	195.405	32859911
AllCCS	[M+NH4]+	194.713	32859911
AllCCS	[M-H]-	186.65	32859911
AllCCS	[M+Na-2H]-	186.567	32859911
AllCCS	[M+HCOO]-	186.617	32859911
DeepCCS	[M+H]+	176.454	30932474
DeepCCS	[M-H]-	174.058	30932474
DeepCCS	[M-2H]-	207.189	30932474
DeepCCS	[M+Na]+	182.366	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Benzyladenine 7-O-beta-D-glucoside,5TMS,isomer #1	C[Si](C)(C)OC[C@H]1OC(N2C=NC3=NC=NC(N(CC4=CC=CC=C4)[Si](C)(C)C)=C32)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3412.9	Semi standard non polar	33892256
Benzyladenine 7-O-beta-D-glucoside,5TMS,isomer #1	C[Si](C)(C)OC[C@H]1OC(N2C=NC3=NC=NC(N(CC4=CC=CC=C4)[Si](C)(C)C)=C32)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3061.3	Standard non polar	33892256
Benzyladenine 7-O-beta-D-glucoside,5TMS,isomer #1	C[Si](C)(C)OC[C@H]1OC(N2C=NC3=NC=NC(N(CC4=CC=CC=C4)[Si](C)(C)C)=C32)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3927.0	Standard polar	33892256
Benzyladenine 7-O-beta-D-glucoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(N2C=NC3=NC=NC(N(CC4=CC=CC=C4)[Si](C)(C)C(C)(C)C)=C32)O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C	4012.9	Semi standard non polar	33892256
Benzyladenine 7-O-beta-D-glucoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(N2C=NC3=NC=NC(N(CC4=CC=CC=C4)[Si](C)(C)C(C)(C)C)=C32)O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C	3789.1	Standard non polar	33892256
Benzyladenine 7-O-beta-D-glucoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(N2C=NC3=NC=NC(N(CC4=CC=CC=C4)[Si](C)(C)C(C)(C)C)=C32)O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C	4378.7	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 - Benzyladenine 7-O-beta-D-glucoside 10V, Positive-QTOF	splash10-004r-3098000000-5bcfeb968ea04127bc6c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyladenine 7-O-beta-D-glucoside 20V, Positive-QTOF	splash10-004l-9371000000-b4f759afab48b98a8ccb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyladenine 7-O-beta-D-glucoside 40V, Positive-QTOF	splash10-0006-9230000000-bfd0e94ea684e24c5a28	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyladenine 7-O-beta-D-glucoside 10V, Negative-QTOF	splash10-0079-0289000000-d7c350c0a5abd5af9bc2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyladenine 7-O-beta-D-glucoside 20V, Negative-QTOF	splash10-00di-0190000000-dea9bfd1d14fec83e928	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyladenine 7-O-beta-D-glucoside 40V, Negative-QTOF	splash10-001i-2920000000-84e43287d83dfa2d38e1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyladenine 7-O-beta-D-glucoside 10V, Positive-QTOF	splash10-004r-0097000000-f4d3e78c37d904e3c369	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyladenine 7-O-beta-D-glucoside 20V, Positive-QTOF	splash10-004l-6091000000-45f136ac046a19d3b06d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyladenine 7-O-beta-D-glucoside 40V, Positive-QTOF	splash10-0006-9031000000-6b7fb7ca218556e5ed9c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyladenine 7-O-beta-D-glucoside 10V, Negative-QTOF	splash10-000i-0049000000-cc6d1f83727bd3f36999	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyladenine 7-O-beta-D-glucoside 20V, Negative-QTOF	splash10-00di-0095000000-117c7c5b78a96c09cff9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyladenine 7-O-beta-D-glucoside 40V, Negative-QTOF	splash10-001i-2920000000-7824c0993af9963c0716	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

FDB005550

KNApSAcK ID

Not Available

Chemspider ID

59696369

KEGG Compound ID

Not Available

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

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 7-O-beta-D-glucoside (HMDB0302643)

MOL for HMDB0302643 (Benzyladenine 7-O-beta-D-glucoside)

3D MOL for HMDB0302643 (Benzyladenine 7-O-beta-D-glucoside)

3D SDF for HMDB0302643 (Benzyladenine 7-O-beta-D-glucoside)

3D-SDF for HMDB0302643 (Benzyladenine 7-O-beta-D-glucoside)

PDB for HMDB0302643 (Benzyladenine 7-O-beta-D-glucoside)

3D PDB for HMDB0302643 (Benzyladenine 7-O-beta-D-glucoside)

SMILES for HMDB0302643 (Benzyladenine 7-O-beta-D-glucoside)

INCHI for HMDB0302643 (Benzyladenine 7-O-beta-D-glucoside)

Structure for HMDB0302643 (Benzyladenine 7-O-beta-D-glucoside)

3D Structure for HMDB0302643 (Benzyladenine 7-O-beta-D-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra