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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-04-06 16:21:35 UTC

Update Date

2021-09-14 14:59:29 UTC

HMDB ID

HMDB0012240

Secondary Accession Numbers

HMDB12240

Metabolite Identification

Common Name

Isopentenyladenine-9-N-glucoside

Description

Isopentenyladenine-9-N-glucoside 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). Isopentenyladenine-9-N-glucoside is a strong basic compound (based on its pKa). Isopentenyladenine-9-N-glucoside is produced when isopentenyladenine and UDP-D-glucose react, with UDP as a byproduct. The reaction is catalyzed by UDP glycosyltransferases.

Structure

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


  Mrv1652306222023382D          

 31 33  0  0  1  0            999 V2000
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -2.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -1.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -0.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331   -1.6699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259   -2.1115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -0.7137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878   -1.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908    0.2424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  5  1  1  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17  4  1  0  0  0  0
 17 14  1  0  0  0  0
 18  6  2  0  0  0  0
 18 14  1  0  0  0  0
 19  6  1  0  0  0  0
 19 15  2  0  0  0  0
 20  7  2  0  0  0  0
 20 10  1  0  0  0  0
 21  7  1  0  0  0  0
 21 15  1  0  0  0  0
 16 21  1  1  0  0  0
 22  5  1  0  0  0  0
 11 23  1  6  0  0  0
 12 24  1  6  0  0  0
 13 25  1  6  0  0  0
 26  9  1  0  0  0  0
 26 16  1  0  0  0  0
  9 27  1  6  0  0  0
 11 28  1  1  0  0  0
 12 29  1  6  0  0  0
 13 30  1  1  0  0  0
 16 31  1  6  0  0  0
M  END

HMDB0012240
     RDKit          3D
Isopentenyladenine-9-N-glucoside
 49 51  0  0  0  0  0  0  0  0999 V2000
    6.4093    1.2099    1.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0551    0.7212    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8640    1.1679   -0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0350   -0.0937    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834   -0.5788   -1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312   -0.1622   -1.4862 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436   -0.5956   -0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340   -1.4046    0.3497 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4182   -1.8391    1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1765   -1.4398    0.8196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -0.6140   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714   -0.1787   -1.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364    0.6070   -1.9711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8911    0.6475   -1.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330   -0.0962   -0.7165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5061   -0.3642   -0.1191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5732   -0.2088   -0.9963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6716   -0.8447   -0.4193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8985   -0.7519   -1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2734    0.5664   -1.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9577   -0.3105    0.9519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5086   -1.2184    1.9246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1374    0.9513    1.1399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3428    1.8521    0.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796    0.5452    1.0868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4202   -0.2023    2.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5870    0.3199    2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    1.8747    1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4875    1.7185    2.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5975    1.9111   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3077    0.3260   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1553    1.6639   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4655   -0.4033    1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7196   -1.7064   -1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4048   -0.2877   -1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197    0.4700   -2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5503   -2.4876    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068    1.2104   -2.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166   -1.4443    0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4129   -1.9267   -0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7481   -1.2875   -2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7307   -1.2377   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2111    0.5872   -1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0318   -0.1354    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8822   -2.1092    1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3388    1.4231    2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458    2.4298   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0028    1.4201    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328    0.3058    3.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 12  7  1  0
 25 16  1  0
 15 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  9 37  1  0
 14 38  1  0
 16 39  1  1
 18 40  1  1
 19 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  6
 22 45  1  0
 23 46  1  1
 24 47  1  0
 25 48  1  6
 26 49  1  0
M  END


  Mrv1652306222023382D          

 31 33  0  0  1  0            999 V2000
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -2.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -1.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -0.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331   -1.6699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259   -2.1115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -0.7137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878   -1.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908    0.2424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  5  1  1  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17  4  1  0  0  0  0
 17 14  1  0  0  0  0
 18  6  2  0  0  0  0
 18 14  1  0  0  0  0
 19  6  1  0  0  0  0
 19 15  2  0  0  0  0
 20  7  2  0  0  0  0
 20 10  1  0  0  0  0
 21  7  1  0  0  0  0
 21 15  1  0  0  0  0
 16 21  1  1  0  0  0
 22  5  1  0  0  0  0
 11 23  1  6  0  0  0
 12 24  1  6  0  0  0
 13 25  1  6  0  0  0
 26  9  1  0  0  0  0
 26 16  1  0  0  0  0
  9 27  1  6  0  0  0
 11 28  1  1  0  0  0
 12 29  1  6  0  0  0
 13 30  1  1  0  0  0
 16 31  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0012240

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(N2C=NC3=C(NCC=C(C)C)N=CN=C23)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)21(7-20-10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11-,12+,13-,16-/m1/s1

> <INCHI_KEY>
XEHLLUQVSRLWMH-HDNYONAXSA-N

> <FORMULA>
C16H23N5O5

> <MOLECULAR_WEIGHT>
365.39

> <EXACT_MASS>
365.169918861

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.21356591322093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{6-[(3-methylbut-2-en-1-yl)amino]-9H-purin-9-yl}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-1.0583486426666666

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.27182614082006

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.357943529050704

> <JCHEM_PKA_STRONGEST_BASIC>
3.701567840686635

> <JCHEM_POLAR_SURFACE_AREA>
145.78

> <JCHEM_REFRACTIVITY>
93.76969999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{6-[(3-methylbut-2-en-1-yl)amino]purin-9-yl}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012240
     RDKit          3D
Isopentenyladenine-9-N-glucoside
 49 51  0  0  0  0  0  0  0  0999 V2000
    6.4093    1.2099    1.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0551    0.7212    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8640    1.1679   -0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0350   -0.0937    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834   -0.5788   -1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312   -0.1622   -1.4862 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436   -0.5956   -0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340   -1.4046    0.3497 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4182   -1.8391    1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1765   -1.4398    0.8196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -0.6140   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714   -0.1787   -1.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364    0.6070   -1.9711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8911    0.6475   -1.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330   -0.0962   -0.7165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5061   -0.3642   -0.1191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5732   -0.2088   -0.9963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6716   -0.8447   -0.4193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8985   -0.7519   -1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2734    0.5664   -1.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9577   -0.3105    0.9519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5086   -1.2184    1.9246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1374    0.9513    1.1399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3428    1.8521    0.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796    0.5452    1.0868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4202   -0.2023    2.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5870    0.3199    2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    1.8747    1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4875    1.7185    2.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5975    1.9111   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3077    0.3260   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1553    1.6639   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4655   -0.4033    1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7196   -1.7064   -1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4048   -0.2877   -1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197    0.4700   -2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5503   -2.4876    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068    1.2104   -2.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166   -1.4443    0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4129   -1.9267   -0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7481   -1.2875   -2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7307   -1.2377   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2111    0.5872   -1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0318   -0.1354    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8822   -2.1092    1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3388    1.4231    2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458    2.4298   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0028    1.4201    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328    0.3058    3.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 12  7  1  0
 25 16  1  0
 15 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  9 37  1  0
 14 38  1  0
 16 39  1  1
 18 40  1  1
 19 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  6
 22 45  1  0
 23 46  1  1
 24 47  1  0
 25 48  1  6
 26 49  1  0
M  END

HEADER    PROTEIN                                 22-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-20         0                                  
HETATM    1  C   UNK     0       7.591  10.543   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.925   8.233   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.258   8.233   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.839  -1.973   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.591   9.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.332  -1.653   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.698  -2.797   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.204  -2.477   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.680  -1.012   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       4.924   5.923   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       6.258   3.613   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       4.924   1.303   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      -2.315  -3.437   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.222  -4.262   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.235  -3.621   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.187  -0.692   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.143  -0.188   0.000  0.00  0.00           O+0
HETATM   27  H   UNK     0      -0.808  -3.117   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.728  -3.941   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.174  -1.332   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.711  -2.157   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.156   0.452   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    4    8                                                       
CONECT    4    3   17                                                       
CONECT    5    9   22                                                       
CONECT    6   18   19                                                       
CONECT    7   20   21                                                       
CONECT    8    1    2    3                                                  
CONECT    9    5   11   26   27                                             
CONECT   10   14   15   20                                                  
CONECT   11    9   12   23   28                                             
CONECT   12   11   13   24   29                                             
CONECT   13   12   16   25   30                                             
CONECT   14   10   17   18                                                  
CONECT   15   10   19   21                                                  
CONECT   16   13   21   26   31                                             
CONECT   17    4   14                                                       
CONECT   18    6   14                                                       
CONECT   19    6   15                                                       
CONECT   20    7   10                                                       
CONECT   21    7   15   16                                                  
CONECT   22    5                                                            
CONECT   23   11                                                            
CONECT   24   12                                                            
CONECT   25   13                                                            
CONECT   26    9   16                                                       
CONECT   27    9                                                            
CONECT   28   11                                                            
CONECT   29   12                                                            
CONECT   30   13                                                            
CONECT   31   16                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0012240
HETATM    1  C1  UNL     1       6.409   1.210   1.692  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.055   0.721   0.323  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.864   1.168  -0.847  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.035  -0.094   0.182  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.683  -0.579  -1.177  1.00  0.00           C  
HETATM    6  N1  UNL     1       3.331  -0.162  -1.486  1.00  0.00           N  
HETATM    7  C6  UNL     1       2.244  -0.596  -0.698  1.00  0.00           C  
HETATM    8  N2  UNL     1       2.434  -1.405   0.350  1.00  0.00           N  
HETATM    9  C7  UNL     1       1.418  -1.839   1.122  1.00  0.00           C  
HETATM   10  N3  UNL     1       0.176  -1.440   0.820  1.00  0.00           N  
HETATM   11  C8  UNL     1      -0.075  -0.614  -0.240  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.971  -0.179  -1.019  1.00  0.00           C  
HETATM   13  N4  UNL     1       0.436   0.607  -1.971  1.00  0.00           N  
HETATM   14  C10 UNL     1      -0.891   0.647  -1.777  1.00  0.00           C  
HETATM   15  N5  UNL     1      -1.233  -0.096  -0.716  1.00  0.00           N  
HETATM   16  C11 UNL     1      -2.506  -0.364  -0.119  1.00  0.00           C  
HETATM   17  O1  UNL     1      -3.573  -0.209  -0.996  1.00  0.00           O  
HETATM   18  C12 UNL     1      -4.672  -0.845  -0.419  1.00  0.00           C  
HETATM   19  C13 UNL     1      -5.898  -0.752  -1.296  1.00  0.00           C  
HETATM   20  O2  UNL     1      -6.273   0.566  -1.533  1.00  0.00           O  
HETATM   21  C14 UNL     1      -4.958  -0.311   0.952  1.00  0.00           C  
HETATM   22  O3  UNL     1      -4.509  -1.218   1.925  1.00  0.00           O  
HETATM   23  C15 UNL     1      -4.137   0.951   1.140  1.00  0.00           C  
HETATM   24  O4  UNL     1      -4.343   1.852   0.089  1.00  0.00           O  
HETATM   25  C16 UNL     1      -2.680   0.545   1.087  1.00  0.00           C  
HETATM   26  O5  UNL     1      -2.420  -0.202   2.249  1.00  0.00           O  
HETATM   27  H1  UNL     1       6.587   0.320   2.321  1.00  0.00           H  
HETATM   28  H2  UNL     1       7.276   1.875   1.656  1.00  0.00           H  
HETATM   29  H3  UNL     1       5.487   1.718   2.074  1.00  0.00           H  
HETATM   30  H4  UNL     1       7.598   1.911  -0.514  1.00  0.00           H  
HETATM   31  H5  UNL     1       7.308   0.326  -1.398  1.00  0.00           H  
HETATM   32  H6  UNL     1       6.155   1.664  -1.560  1.00  0.00           H  
HETATM   33  H7  UNL     1       4.466  -0.403   1.041  1.00  0.00           H  
HETATM   34  H8  UNL     1       4.720  -1.706  -1.119  1.00  0.00           H  
HETATM   35  H9  UNL     1       5.405  -0.288  -1.940  1.00  0.00           H  
HETATM   36  H10 UNL     1       3.220   0.470  -2.318  1.00  0.00           H  
HETATM   37  H11 UNL     1       1.550  -2.488   1.966  1.00  0.00           H  
HETATM   38  H12 UNL     1      -1.607   1.210  -2.397  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.517  -1.444   0.191  1.00  0.00           H  
HETATM   40  H14 UNL     1      -4.413  -1.927  -0.347  1.00  0.00           H  
HETATM   41  H15 UNL     1      -5.748  -1.287  -2.242  1.00  0.00           H  
HETATM   42  H16 UNL     1      -6.731  -1.238  -0.748  1.00  0.00           H  
HETATM   43  H17 UNL     1      -7.211   0.587  -1.847  1.00  0.00           H  
HETATM   44  H18 UNL     1      -6.032  -0.135   1.144  1.00  0.00           H  
HETATM   45  H19 UNL     1      -4.882  -2.109   1.820  1.00  0.00           H  
HETATM   46  H20 UNL     1      -4.339   1.423   2.127  1.00  0.00           H  
HETATM   47  H21 UNL     1      -3.546   2.430  -0.027  1.00  0.00           H  
HETATM   48  H22 UNL     1      -2.003   1.420   1.040  1.00  0.00           H  
HETATM   49  H23 UNL     1      -2.633   0.306   3.051  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4    4
CONECT    3   30   31   32
CONECT    4    5   33
CONECT    5    6   34   35
CONECT    6    7   36
CONECT    7    8    8   12
CONECT    8    9
CONECT    9   10   10   37
CONECT   10   11
CONECT   11   12   12   15
CONECT   12   13
CONECT   13   14   14
CONECT   14   15   38
CONECT   15   16
CONECT   16   17   25   39
CONECT   17   18
CONECT   18   19   21   40
CONECT   19   20   41   42
CONECT   20   43
CONECT   21   22   23   44
CONECT   22   45
CONECT   23   24   25   46
CONECT   24   47
CONECT   25   26   48
CONECT   26   49
END

HMDB0012240
     RDKit          3D
Isopentenyladenine-9-N-glucoside
 49 51  0  0  0  0  0  0  0  0999 V2000
    6.4093    1.2099    1.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0551    0.7212    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8640    1.1679   -0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0350   -0.0937    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834   -0.5788   -1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312   -0.1622   -1.4862 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436   -0.5956   -0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340   -1.4046    0.3497 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4182   -1.8391    1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1765   -1.4398    0.8196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -0.6140   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714   -0.1787   -1.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364    0.6070   -1.9711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8911    0.6475   -1.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330   -0.0962   -0.7165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5061   -0.3642   -0.1191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5732   -0.2088   -0.9963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6716   -0.8447   -0.4193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8985   -0.7519   -1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2734    0.5664   -1.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9577   -0.3105    0.9519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5086   -1.2184    1.9246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1374    0.9513    1.1399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3428    1.8521    0.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796    0.5452    1.0868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4202   -0.2023    2.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5870    0.3199    2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    1.8747    1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4875    1.7185    2.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5975    1.9111   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3077    0.3260   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1553    1.6639   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4655   -0.4033    1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7196   -1.7064   -1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4048   -0.2877   -1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197    0.4700   -2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5503   -2.4876    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068    1.2104   -2.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166   -1.4443    0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4129   -1.9267   -0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7481   -1.2875   -2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7307   -1.2377   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2111    0.5872   -1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0318   -0.1354    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8822   -2.1092    1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3388    1.4231    2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458    2.4298   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0028    1.4201    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328    0.3058    3.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 12  7  1  0
 25 16  1  0
 15 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  9 37  1  0
 14 38  1  0
 16 39  1  1
 18 40  1  1
 19 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  6
 22 45  1  0
 23 46  1  1
 24 47  1  0
 25 48  1  6
 26 49  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
9-beta-D-Glucopyranosyl-N-(3-methyl-2-butenyl)-9H-purin-6-amine	HMDB
9-Β-D-glucopyranosyl-N-(3-methyl-2-butenyl)-9H-purin-6-amine	HMDB
Isopentenyladenine 9-glucoside	HMDB
N6-(delta2-Isopentenyl)adenine N-glucoside	HMDB
N6-(Δ2-isopentenyl)adenine N-glucoside	HMDB
Isopentenyladenine-9-N-glucoside	HMDB

Chemical Formula

C₁₆H₂₃N₅O₅

Average Molecular Weight

365.39

Monoisotopic Molecular Weight

365.169918861

IUPAC Name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{6-[(3-methylbut-2-en-1-yl)amino]-9H-purin-9-yl}oxane-3,4,5-triol

Traditional Name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{6-[(3-methylbut-2-en-1-yl)amino]purin-9-yl}oxane-3,4,5-triol

CAS Registry Number

83087-94-9

SMILES

CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)21(7-20-10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11-,12+,13-,16-/m1/s1

InChI Key

XEHLLUQVSRLWMH-HDNYONAXSA-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

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0012240)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Vegetable

Cabbage

Onion-family vegetable

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
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)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Wampee (FooDB: FOOD00980)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)

Other fruit

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

Drupe

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

Nut

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

Cereal and cereal product

Cereal

Cereal product

Pasta (FooDB: FOOD00273)
Bulgur (FooDB: FOOD00741)
Semolina (FooDB: FOOD00745)
Flour (FooDB: FOOD00799)

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

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

Bean

Green lentil (FooDB: FOOD00970)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Miso (FooDB: FOOD00695)
Soy sauce (FooDB: FOOD00694)
Tofu (FooDB: FOOD00696)
Soy milk (FooDB: FOOD00736)
Soy cream (FooDB: FOOD00784)

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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
Water Solubility	2.34 g/L	ALOGPS
logP	-0.21	ALOGPS
logP	-1.1	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	12.36	ChemAxon
pKa (Strongest Basic)	3.7	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	93.77 m³·mol⁻¹	ChemAxon
Polarizability	37.21 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	178.161	30932474
DeepCCS	[M-H]-	175.766	30932474
DeepCCS	[M-2H]-	209.345	30932474
DeepCCS	[M+Na]+	184.518	30932474
AllCCS	[M+H]+	187.3	32859911
AllCCS	[M+H-H2O]+	184.6	32859911
AllCCS	[M+NH4]+	189.8	32859911
AllCCS	[M+Na]+	190.5	32859911
AllCCS	[M-H]-	184.4	32859911
AllCCS	[M+Na-2H]-	184.6	32859911
AllCCS	[M+HCOO]-	184.9	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isopentenyladenine-9-N-glucoside,1TMS,isomer #1	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3146.9	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,1TMS,isomer #1	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3124.7	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,1TMS,isomer #1	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	5592.0	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,1TMS,isomer #2	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3133.5	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,1TMS,isomer #2	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3058.0	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,1TMS,isomer #2	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5438.4	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,1TMS,isomer #3	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3137.1	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,1TMS,isomer #3	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3044.7	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,1TMS,isomer #3	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	5428.7	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,1TMS,isomer #4	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3110.1	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,1TMS,isomer #4	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3053.9	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,1TMS,isomer #4	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5474.5	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,1TMS,isomer #5	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[Si](C)(C)C	3167.3	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,1TMS,isomer #5	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[Si](C)(C)C	3120.0	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,1TMS,isomer #5	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[Si](C)(C)C	5289.5	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,2TMS,isomer #1	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3086.0	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,2TMS,isomer #1	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3086.5	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,2TMS,isomer #1	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5001.3	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,2TMS,isomer #10	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	3065.1	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,2TMS,isomer #10	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	3076.6	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,2TMS,isomer #10	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	4691.2	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,2TMS,isomer #2	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3080.3	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,2TMS,isomer #2	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3083.2	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,2TMS,isomer #2	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4994.0	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,2TMS,isomer #3	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3060.3	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,2TMS,isomer #3	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3095.7	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,2TMS,isomer #3	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5041.8	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,2TMS,isomer #4	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)[Si](C)(C)C	3082.2	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,2TMS,isomer #4	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)[Si](C)(C)C	3144.3	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,2TMS,isomer #4	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)[Si](C)(C)C	4793.5	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,2TMS,isomer #5	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3077.7	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,2TMS,isomer #5	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3052.9	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,2TMS,isomer #5	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4896.1	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,2TMS,isomer #6	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3060.6	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,2TMS,isomer #6	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3059.7	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,2TMS,isomer #6	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4881.1	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,2TMS,isomer #7	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)[Si](C)(C)C	3077.2	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,2TMS,isomer #7	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)[Si](C)(C)C	3092.5	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,2TMS,isomer #7	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)[Si](C)(C)C	4650.3	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,2TMS,isomer #8	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3060.8	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,2TMS,isomer #8	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3045.7	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,2TMS,isomer #8	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4939.3	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,2TMS,isomer #9	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)[Si](C)(C)C	3084.5	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,2TMS,isomer #9	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)[Si](C)(C)C	3076.6	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,2TMS,isomer #9	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)[Si](C)(C)C	4638.2	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,3TMS,isomer #1	CC(C)=CCNC1=NC=NC2=C1N=CN2[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	3074.3	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,3TMS,isomer #1	CC(C)=CCNC1=NC=NC2=C1N=CN2[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	3079.6	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,3TMS,isomer #1	CC(C)=CCNC1=NC=NC2=C1N=CN2[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	4568.6	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,3TMS,isomer #10	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	3035.9	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,3TMS,isomer #10	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	3056.9	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,3TMS,isomer #10	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	4260.4	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,3TMS,isomer #2	CC(C)=CCNC1=NC=NC2=C1N=CN2[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	3062.7	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,3TMS,isomer #2	CC(C)=CCNC1=NC=NC2=C1N=CN2[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	3104.8	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,3TMS,isomer #2	CC(C)=CCNC1=NC=NC2=C1N=CN2[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	4552.6	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,3TMS,isomer #3	CC(C)=CCN(C1=NC=NC2=C1N=CN2[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	3057.6	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,3TMS,isomer #3	CC(C)=CCN(C1=NC=NC2=C1N=CN2[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	3091.6	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,3TMS,isomer #3	CC(C)=CCN(C1=NC=NC2=C1N=CN2[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	4311.8	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,3TMS,isomer #4	CC(C)=CCNC1=NC=NC2=C1N=CN2[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	3052.2	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,3TMS,isomer #4	CC(C)=CCNC1=NC=NC2=C1N=CN2[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	3088.7	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,3TMS,isomer #4	CC(C)=CCNC1=NC=NC2=C1N=CN2[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	4621.0	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,3TMS,isomer #5	CC(C)=CCN(C1=NC=NC2=C1N=CN2[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	3043.1	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,3TMS,isomer #5	CC(C)=CCN(C1=NC=NC2=C1N=CN2[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	3089.5	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,3TMS,isomer #5	CC(C)=CCN(C1=NC=NC2=C1N=CN2[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	4299.6	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,3TMS,isomer #6	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	3031.3	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,3TMS,isomer #6	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	3100.0	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,3TMS,isomer #6	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	4354.3	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,3TMS,isomer #7	CC(C)=CCNC1=NC=NC2=C1N=CN2[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	3067.5	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,3TMS,isomer #7	CC(C)=CCNC1=NC=NC2=C1N=CN2[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	3072.5	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,3TMS,isomer #7	CC(C)=CCNC1=NC=NC2=C1N=CN2[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	4532.5	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,3TMS,isomer #8	CC(C)=CCN(C1=NC=NC2=C1N=CN2[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	3046.0	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,3TMS,isomer #8	CC(C)=CCN(C1=NC=NC2=C1N=CN2[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	3069.8	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,3TMS,isomer #8	CC(C)=CCN(C1=NC=NC2=C1N=CN2[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	4214.6	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,3TMS,isomer #9	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	3036.9	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,3TMS,isomer #9	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	3070.5	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,3TMS,isomer #9	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	4203.6	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,4TMS,isomer #1	CC(C)=CCNC1=NC=NC2=C1N=CN2[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	3105.9	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,4TMS,isomer #1	CC(C)=CCNC1=NC=NC2=C1N=CN2[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	3096.8	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,4TMS,isomer #1	CC(C)=CCNC1=NC=NC2=C1N=CN2[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	4262.2	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,4TMS,isomer #2	CC(C)=CCN(C1=NC=NC2=C1N=CN2[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	3067.3	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,4TMS,isomer #2	CC(C)=CCN(C1=NC=NC2=C1N=CN2[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	3065.2	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,4TMS,isomer #2	CC(C)=CCN(C1=NC=NC2=C1N=CN2[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	3948.6	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,4TMS,isomer #3	CC(C)=CCN(C1=NC=NC2=C1N=CN2[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)[Si](C)(C)C	3057.7	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,4TMS,isomer #3	CC(C)=CCN(C1=NC=NC2=C1N=CN2[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)[Si](C)(C)C	3087.2	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,4TMS,isomer #3	CC(C)=CCN(C1=NC=NC2=C1N=CN2[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)[Si](C)(C)C	3936.6	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,4TMS,isomer #4	CC(C)=CCN(C1=NC=NC2=C1N=CN2[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)[Si](C)(C)C	3048.3	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,4TMS,isomer #4	CC(C)=CCN(C1=NC=NC2=C1N=CN2[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)[Si](C)(C)C	3067.4	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,4TMS,isomer #4	CC(C)=CCN(C1=NC=NC2=C1N=CN2[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)[Si](C)(C)C	3996.9	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,4TMS,isomer #5	CC(C)=CCN(C1=NC=NC2=C1N=CN2[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)[Si](C)(C)C	3067.0	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,4TMS,isomer #5	CC(C)=CCN(C1=NC=NC2=C1N=CN2[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)[Si](C)(C)C	3047.0	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,4TMS,isomer #5	CC(C)=CCN(C1=NC=NC2=C1N=CN2[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)[Si](C)(C)C	3926.5	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,5TMS,isomer #1	CC(C)=CCN(C1=NC=NC2=C1N=CN2[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)[Si](C)(C)C	3114.6	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,5TMS,isomer #1	CC(C)=CCN(C1=NC=NC2=C1N=CN2[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)[Si](C)(C)C	3043.8	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,5TMS,isomer #1	CC(C)=CCN(C1=NC=NC2=C1N=CN2[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)[Si](C)(C)C	3712.9	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,1TBDMS,isomer #1	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3354.2	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,1TBDMS,isomer #1	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3325.0	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,1TBDMS,isomer #1	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	5527.3	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,1TBDMS,isomer #2	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3347.3	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,1TBDMS,isomer #2	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3285.9	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,1TBDMS,isomer #2	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	5376.2	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,1TBDMS,isomer #3	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3343.7	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,1TBDMS,isomer #3	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3274.4	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,1TBDMS,isomer #3	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	5371.1	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,1TBDMS,isomer #4	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3324.6	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,1TBDMS,isomer #4	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3277.3	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,1TBDMS,isomer #4	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	5414.0	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,1TBDMS,isomer #5	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[Si](C)(C)C(C)(C)C	3354.3	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,1TBDMS,isomer #5	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[Si](C)(C)C(C)(C)C	3300.9	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,1TBDMS,isomer #5	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[Si](C)(C)C(C)(C)C	5170.1	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,2TBDMS,isomer #1	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3457.7	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,2TBDMS,isomer #1	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3511.5	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,2TBDMS,isomer #1	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4952.0	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,2TBDMS,isomer #10	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3436.5	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,2TBDMS,isomer #10	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3486.8	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,2TBDMS,isomer #10	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4635.7	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,2TBDMS,isomer #2	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3452.2	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,2TBDMS,isomer #2	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3517.5	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,2TBDMS,isomer #2	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4947.3	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,2TBDMS,isomer #3	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3439.5	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,2TBDMS,isomer #3	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3519.8	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,2TBDMS,isomer #3	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4989.0	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,2TBDMS,isomer #4	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)[Si](C)(C)C(C)(C)C	3457.7	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,2TBDMS,isomer #4	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)[Si](C)(C)C(C)(C)C	3521.9	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,2TBDMS,isomer #4	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)[Si](C)(C)C(C)(C)C	4718.3	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,2TBDMS,isomer #5	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3426.6	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,2TBDMS,isomer #5	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3486.8	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,2TBDMS,isomer #5	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4867.3	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,2TBDMS,isomer #6	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3411.7	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,2TBDMS,isomer #6	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3495.2	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,2TBDMS,isomer #6	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4853.2	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,2TBDMS,isomer #7	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)[Si](C)(C)C(C)(C)C	3451.0	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,2TBDMS,isomer #7	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)[Si](C)(C)C(C)(C)C	3501.1	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,2TBDMS,isomer #7	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)[Si](C)(C)C(C)(C)C	4599.7	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,2TBDMS,isomer #8	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3413.3	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,2TBDMS,isomer #8	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3481.1	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,2TBDMS,isomer #8	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4905.2	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,2TBDMS,isomer #9	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)[Si](C)(C)C(C)(C)C	3453.8	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,2TBDMS,isomer #9	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)[Si](C)(C)C(C)(C)C	3489.6	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,2TBDMS,isomer #9	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)[Si](C)(C)C(C)(C)C	4590.8	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,3TBDMS,isomer #1	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3591.6	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,3TBDMS,isomer #1	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3688.2	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,3TBDMS,isomer #1	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4594.7	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,3TBDMS,isomer #10	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3542.1	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,3TBDMS,isomer #10	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3662.0	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,3TBDMS,isomer #10	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4316.2	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,3TBDMS,isomer #2	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3572.8	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,3TBDMS,isomer #2	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3712.3	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,3TBDMS,isomer #2	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4580.0	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,3TBDMS,isomer #3	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)[Si](C)(C)C(C)(C)C	3575.1	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,3TBDMS,isomer #3	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)[Si](C)(C)C(C)(C)C	3684.2	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,3TBDMS,isomer #3	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)[Si](C)(C)C(C)(C)C	4348.4	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,3TBDMS,isomer #4	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3567.1	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,3TBDMS,isomer #4	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3698.0	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,3TBDMS,isomer #4	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4633.9	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,3TBDMS,isomer #5	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)[Si](C)(C)C(C)(C)C	3569.3	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,3TBDMS,isomer #5	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)[Si](C)(C)C(C)(C)C	3684.1	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,3TBDMS,isomer #5	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)[Si](C)(C)C(C)(C)C	4346.6	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,3TBDMS,isomer #6	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3557.6	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,3TBDMS,isomer #6	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3693.2	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,3TBDMS,isomer #6	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4380.9	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,3TBDMS,isomer #7	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3559.7	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,3TBDMS,isomer #7	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3672.8	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,3TBDMS,isomer #7	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4564.4	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,3TBDMS,isomer #8	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)[Si](C)(C)C(C)(C)C	3550.4	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,3TBDMS,isomer #8	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)[Si](C)(C)C(C)(C)C	3669.8	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,3TBDMS,isomer #8	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)[Si](C)(C)C(C)(C)C	4285.0	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,3TBDMS,isomer #9	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3538.7	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,3TBDMS,isomer #9	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3679.7	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,3TBDMS,isomer #9	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4274.6	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,4TBDMS,isomer #1	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3754.5	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,4TBDMS,isomer #1	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3845.1	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,4TBDMS,isomer #1	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4419.4	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,4TBDMS,isomer #2	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)[Si](C)(C)C(C)(C)C	3719.7	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,4TBDMS,isomer #2	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)[Si](C)(C)C(C)(C)C	3784.8	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,4TBDMS,isomer #2	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)[Si](C)(C)C(C)(C)C	4158.0	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,4TBDMS,isomer #3	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3706.5	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,4TBDMS,isomer #3	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3814.1	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,4TBDMS,isomer #3	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4145.8	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,4TBDMS,isomer #4	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3701.9	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,4TBDMS,isomer #4	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3789.8	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,4TBDMS,isomer #4	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4193.8	Standard polar	33892256
Isopentenyladenine-9-N-glucoside,4TBDMS,isomer #5	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3696.3	Semi standard non polar	33892256
Isopentenyladenine-9-N-glucoside,4TBDMS,isomer #5	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3778.2	Standard non polar	33892256
Isopentenyladenine-9-N-glucoside,4TBDMS,isomer #5	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4129.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isopentenyladenine-9-N-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isopentenyladenine-9-N-glucoside LC-ESI-ITFT 14V, positive-QTOF	splash10-0uxr-0298000000-0796a4748cda365375a3	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isopentenyladenine-9-N-glucoside LC-ESI-ITFT 15V, positive-QTOF	splash10-001i-0091000000-111dbb8a9b923cf92c74	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isopentenyladenine-9-N-glucoside LC-ESI-QQ 10V, positive-QTOF	splash10-014i-0009000000-bebbf847d9187deac15d	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isopentenyladenine-9-N-glucoside LC-ESI-QQ 20V, positive-QTOF	splash10-0udi-0491000000-1cf6947895c6e66fc742	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isopentenyladenine-9-N-glucoside LC-ESI-QQ 30V, positive-QTOF	splash10-000i-0910000000-13e448d15e73c5dddae3	2020-07-21	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentenyladenine-9-N-glucoside 10V, Positive-QTOF	splash10-0udi-0090000000-417863da7287d5fde5dc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentenyladenine-9-N-glucoside 20V, Positive-QTOF	splash10-0udr-0690000000-301d83d7a8957192b142	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentenyladenine-9-N-glucoside 40V, Positive-QTOF	splash10-000i-1920000000-41390f115adbb1270a6f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentenyladenine-9-N-glucoside 10V, Negative-QTOF	splash10-03di-0019000000-98d4ae4ed30f00729bb8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentenyladenine-9-N-glucoside 20V, Negative-QTOF	splash10-0ik9-1294000000-7ffee300e1191b423e57	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentenyladenine-9-N-glucoside 40V, Negative-QTOF	splash10-001i-1900000000-e12a92390408e0c807cc	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB028882

KNApSAcK ID

C00007548

Chemspider ID

9849735

KEGG Compound ID

Not Available

BioCyc ID

CPD-4603

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11675006

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 Isopentenyladenine-9-N-glucoside (HMDB0012240)

MOL for HMDB0012240 (Isopentenyladenine-9-N-glucoside)

3D MOL for HMDB0012240 (Isopentenyladenine-9-N-glucoside)

3D SDF for HMDB0012240 (Isopentenyladenine-9-N-glucoside)

3D-SDF for HMDB0012240 (Isopentenyladenine-9-N-glucoside)

PDB for HMDB0012240 (Isopentenyladenine-9-N-glucoside)

3D PDB for HMDB0012240 (Isopentenyladenine-9-N-glucoside)

SMILES for HMDB0012240 (Isopentenyladenine-9-N-glucoside)

INCHI for HMDB0012240 (Isopentenyladenine-9-N-glucoside)

Structure for HMDB0012240 (Isopentenyladenine-9-N-glucoside)

3D Structure for HMDB0012240 (Isopentenyladenine-9-N-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra