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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 19:24:36 UTC

Update Date

2021-09-23 19:24:36 UTC

HMDB ID

HMDB0302649

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dihydrozeatin O-beta-D-Glucoside

Description

Dihydrozeatin o-beta-d-glucoside is a member of the class of compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Dihydrozeatin o-beta-d-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Dihydrozeatin o-beta-d-glucoside can be found in soy bean, which makes dihydrozeatin o-beta-d-glucoside a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241223392D          

 27 29  0  0  0  0            999 V2000
    1.8598    2.1859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    1.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336    0.6197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325    0.3588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977    1.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551    1.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551    2.5778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    2.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8807    1.4028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5336    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9906   -0.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388   -0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7947   -1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0767   -1.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767   -2.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -2.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207   -2.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -2.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -0.4894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767   -1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207   -1.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -1.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207   -0.4894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0302649
     RDKit          3D
Dihydrozeatin O-beta-D-Glucoside
 52 54  0  0  0  0  0  0  0  0999 V2000
    1.2349   -2.9516    1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833   -1.4780    1.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869   -0.7769    0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117    0.6779    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440    1.2352   -0.2894 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.2471    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747    0.7388    1.4549 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7134    0.7697    1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242    1.2974    1.2381 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4866    1.8206    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2844    2.4183   -0.8959 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5429    2.7708   -1.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2823    2.3879   -1.6919 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2046    1.8016   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5560   -1.4307    0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774   -0.1766    0.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180   -0.1441   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152    0.3234    0.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5880    0.1259    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0843   -1.1967    0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0734   -1.0188    2.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6347   -0.0324   -1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9083    0.4142   -1.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287    0.8204   -1.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9153    2.1636   -1.8487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    0.5580   -1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5414    1.7508   -1.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133   -3.3239    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4436   -3.5582    1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924   -3.0117    1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658   -1.1533    2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115   -1.2510   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043   -0.9168    1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6593    1.1945    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7998    0.9459   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932    1.6550   -1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9676    0.3560    2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8590    3.2614   -2.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569    2.5164   -2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5244   -2.0075   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415   -2.0507    1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5864   -1.2207   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070    0.8869    0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0934   -1.4537    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3424   -2.0112    0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9977   -1.8953    2.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5839   -1.0933   -1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4273    0.7986   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6891    0.5324   -3.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8658    2.3387   -1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342   -0.1086   -2.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319    2.5287   -1.2056 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14  6  1  0
 26 17  1  0
 14 10  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  8 37  1  0
 12 38  1  0
 13 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
M  END


  Mrv0541 02241223392D          

 27 29  0  0  0  0            999 V2000
    1.8598    2.1859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    1.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336    0.6197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325    0.3588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977    1.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551    1.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551    2.5778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    2.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8807    1.4028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5336    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9906   -0.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388   -0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7947   -1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0767   -1.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767   -2.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -2.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207   -2.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -2.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -0.4894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767   -1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207   -1.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -1.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207   -0.4894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302649

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCNC1=NC=NC2=C1NC=N2)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H25N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h6-9,11-13,16,22-25H,2-5H2,1H3,(H2,17,18,19,20,21)

> <INCHI_KEY>
QRZHDHJUYBONQQ-UHFFFAOYSA-N

> <FORMULA>
C16H25N5O6

> <MOLECULAR_WEIGHT>
383.3996

> <EXACT_MASS>
383.180483557

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
39.26516222306458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-{2-methyl-4-[(7H-purin-6-yl)amino]butoxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-1.790408570666666

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.214997966362288

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.222800500855255

> <JCHEM_PKA_STRONGEST_BASIC>
5.201937012585258

> <JCHEM_POLAR_SURFACE_AREA>
165.87

> <JCHEM_REFRACTIVITY>
96.40009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-[2-methyl-4-(7H-purin-6-ylamino)butoxy]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302649
     RDKit          3D
Dihydrozeatin O-beta-D-Glucoside
 52 54  0  0  0  0  0  0  0  0999 V2000
    1.2349   -2.9516    1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833   -1.4780    1.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869   -0.7769    0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117    0.6779    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440    1.2352   -0.2894 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.2471    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747    0.7388    1.4549 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7134    0.7697    1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242    1.2974    1.2381 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4866    1.8206    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2844    2.4183   -0.8959 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5429    2.7708   -1.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2823    2.3879   -1.6919 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2046    1.8016   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5560   -1.4307    0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774   -0.1766    0.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180   -0.1441   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152    0.3234    0.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5880    0.1259    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0843   -1.1967    0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0734   -1.0188    2.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6347   -0.0324   -1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9083    0.4142   -1.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287    0.8204   -1.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9153    2.1636   -1.8487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    0.5580   -1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5414    1.7508   -1.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133   -3.3239    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4436   -3.5582    1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924   -3.0117    1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658   -1.1533    2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115   -1.2510   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043   -0.9168    1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6593    1.1945    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7998    0.9459   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932    1.6550   -1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9676    0.3560    2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8590    3.2614   -2.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569    2.5164   -2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5244   -2.0075   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415   -2.0507    1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5864   -1.2207   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070    0.8869    0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0934   -1.4537    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3424   -2.0112    0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9977   -1.8953    2.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5839   -1.0933   -1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4273    0.7986   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6891    0.5324   -3.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8658    2.3387   -1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342   -0.1086   -2.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319    2.5287   -1.2056 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14  6  1  0
 26 17  1  0
 14 10  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  8 37  1  0
 12 38  1  0
 13 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  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  N   UNK     0       3.472   4.080   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       2.497   2.740   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.863   1.157   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.644   0.060   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.061   0.670   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -0.182   2.131   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.036   3.227   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.036   4.812   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.497   5.299   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.644   2.619   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -2.863   1.644   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.619   0.060   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.716  -1.035   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.299  -0.548   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.350  -2.619   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.010  -3.106   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.400  -3.106   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.010  -4.203   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.350  -4.203   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.959  -5.299   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.299  -5.299   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.400  -0.914   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.010  -2.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.350  -2.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.959  -3.106   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.299  -3.106   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.959  -0.914   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    1    8                                                       
CONECT   10    6   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23   17   22   24                                                  
CONECT   24   23   25   27                                                  
CONECT   25   19   24   26                                                  
CONECT   26   25                                                            
CONECT   27   24                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0302649
HETATM    1  C1  UNL     1       1.235  -2.952   1.457  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.783  -1.478   1.348  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.887  -0.777   0.636  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.712   0.678   0.396  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.844   1.235  -0.289  1.00  0.00           N  
HETATM    6  C5  UNL     1       4.177   1.247   0.250  1.00  0.00           C  
HETATM    7  N2  UNL     1       4.475   0.739   1.455  1.00  0.00           N  
HETATM    8  C6  UNL     1       5.713   0.770   1.922  1.00  0.00           C  
HETATM    9  N3  UNL     1       6.724   1.297   1.238  1.00  0.00           N  
HETATM   10  C7  UNL     1       6.487   1.821   0.028  1.00  0.00           C  
HETATM   11  N4  UNL     1       7.284   2.418  -0.896  1.00  0.00           N  
HETATM   12  C8  UNL     1       6.543   2.771  -1.962  1.00  0.00           C  
HETATM   13  N5  UNL     1       5.282   2.388  -1.692  1.00  0.00           N  
HETATM   14  C9  UNL     1       5.205   1.802  -0.483  1.00  0.00           C  
HETATM   15  C10 UNL     1      -0.556  -1.431   0.700  1.00  0.00           C  
HETATM   16  O1  UNL     1      -1.077  -0.177   0.549  1.00  0.00           O  
HETATM   17  C11 UNL     1      -2.318  -0.144  -0.052  1.00  0.00           C  
HETATM   18  O2  UNL     1      -3.315   0.323   0.788  1.00  0.00           O  
HETATM   19  C12 UNL     1      -4.588   0.126   0.288  1.00  0.00           C  
HETATM   20  C13 UNL     1      -5.084  -1.197   0.890  1.00  0.00           C  
HETATM   21  O3  UNL     1      -5.073  -1.019   2.270  1.00  0.00           O  
HETATM   22  C14 UNL     1      -4.635  -0.032  -1.197  1.00  0.00           C  
HETATM   23  O4  UNL     1      -5.908   0.414  -1.622  1.00  0.00           O  
HETATM   24  C15 UNL     1      -3.629   0.820  -1.934  1.00  0.00           C  
HETATM   25  O5  UNL     1      -3.915   2.164  -1.849  1.00  0.00           O  
HETATM   26  C16 UNL     1      -2.252   0.558  -1.363  1.00  0.00           C  
HETATM   27  O6  UNL     1      -1.541   1.751  -1.333  1.00  0.00           O  
HETATM   28  H1  UNL     1       1.413  -3.324   0.433  1.00  0.00           H  
HETATM   29  H2  UNL     1       0.444  -3.558   1.928  1.00  0.00           H  
HETATM   30  H3  UNL     1       2.192  -3.012   2.000  1.00  0.00           H  
HETATM   31  H4  UNL     1       0.666  -1.153   2.401  1.00  0.00           H  
HETATM   32  H5  UNL     1       2.111  -1.251  -0.363  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.804  -0.917   1.278  1.00  0.00           H  
HETATM   34  H7  UNL     1       1.659   1.194   1.402  1.00  0.00           H  
HETATM   35  H8  UNL     1       0.800   0.946  -0.138  1.00  0.00           H  
HETATM   36  H9  UNL     1       2.693   1.655  -1.232  1.00  0.00           H  
HETATM   37  H10 UNL     1       5.968   0.356   2.907  1.00  0.00           H  
HETATM   38  H11 UNL     1       6.859   3.261  -2.865  1.00  0.00           H  
HETATM   39  H12 UNL     1       4.457   2.516  -2.319  1.00  0.00           H  
HETATM   40  H13 UNL     1      -0.524  -2.007  -0.271  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.242  -2.051   1.347  1.00  0.00           H  
HETATM   42  H15 UNL     1      -2.586  -1.221  -0.271  1.00  0.00           H  
HETATM   43  H16 UNL     1      -5.307   0.887   0.614  1.00  0.00           H  
HETATM   44  H17 UNL     1      -6.093  -1.454   0.534  1.00  0.00           H  
HETATM   45  H18 UNL     1      -4.342  -2.011   0.680  1.00  0.00           H  
HETATM   46  H19 UNL     1      -4.998  -1.895   2.722  1.00  0.00           H  
HETATM   47  H20 UNL     1      -4.584  -1.093  -1.516  1.00  0.00           H  
HETATM   48  H21 UNL     1      -6.427   0.799  -0.895  1.00  0.00           H  
HETATM   49  H22 UNL     1      -3.689   0.532  -3.002  1.00  0.00           H  
HETATM   50  H23 UNL     1      -4.866   2.339  -1.627  1.00  0.00           H  
HETATM   51  H24 UNL     1      -1.734  -0.109  -2.084  1.00  0.00           H  
HETATM   52  H25 UNL     1      -2.132   2.529  -1.206  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   15   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36
CONECT    6    7    7   14
CONECT    7    8
CONECT    8    9    9   37
CONECT    9   10
CONECT   10   11   14   14
CONECT   11   12   12
CONECT   12   13   38
CONECT   13   14   39
CONECT   15   16   40   41
CONECT   16   17
CONECT   17   18   26   42
CONECT   18   19
CONECT   19   20   22   43
CONECT   20   21   44   45
CONECT   21   46
CONECT   22   23   24   47
CONECT   23   48
CONECT   24   25   26   49
CONECT   25   50
CONECT   26   27   51
CONECT   27   52
END

HMDB0302649
     RDKit          3D
Dihydrozeatin O-beta-D-Glucoside
 52 54  0  0  0  0  0  0  0  0999 V2000
    1.2349   -2.9516    1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833   -1.4780    1.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869   -0.7769    0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117    0.6779    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440    1.2352   -0.2894 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.2471    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747    0.7388    1.4549 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7134    0.7697    1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242    1.2974    1.2381 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4866    1.8206    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2844    2.4183   -0.8959 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5429    2.7708   -1.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2823    2.3879   -1.6919 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2046    1.8016   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5560   -1.4307    0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774   -0.1766    0.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180   -0.1441   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152    0.3234    0.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5880    0.1259    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0843   -1.1967    0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0734   -1.0188    2.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6347   -0.0324   -1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9083    0.4142   -1.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287    0.8204   -1.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9153    2.1636   -1.8487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    0.5580   -1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5414    1.7508   -1.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133   -3.3239    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4436   -3.5582    1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924   -3.0117    1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658   -1.1533    2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115   -1.2510   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043   -0.9168    1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6593    1.1945    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7998    0.9459   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932    1.6550   -1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9676    0.3560    2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8590    3.2614   -2.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569    2.5164   -2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5244   -2.0075   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415   -2.0507    1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5864   -1.2207   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070    0.8869    0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0934   -1.4537    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3424   -2.0112    0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9977   -1.8953    2.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5839   -1.0933   -1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4273    0.7986   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6891    0.5324   -3.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8658    2.3387   -1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342   -0.1086   -2.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319    2.5287   -1.2056 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14  6  1  0
 26 17  1  0
 14 10  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  8 37  1  0
 12 38  1  0
 13 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dihydrozeatin O-b-D-glucoside	Generator
Dihydrozeatin O-β-D-glucoside	Generator

Chemical Formula

C₁₆H₂₅N₅O₆

Average Molecular Weight

383.3996

Monoisotopic Molecular Weight

383.180483557

IUPAC Name

2-(hydroxymethyl)-6-{2-methyl-4-[(7H-purin-6-yl)amino]butoxy}oxane-3,4,5-triol

Traditional Name

2-(hydroxymethyl)-6-[2-methyl-4-(7H-purin-6-ylamino)butoxy]oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC(CCNC1=NC=NC2=C1NC=N2)COC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C16H25N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h6-9,11-13,16,22-25H,2-5H2,1H3,(H2,17,18,19,20,21)

InChI Key

QRZHDHJUYBONQQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a glucoside (CPD-4617 )

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	-0.55	ALOGPS
logP	-1.8	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	10.22	ChemAxon
pKa (Strongest Basic)	5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	165.87 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	96.4 m³·mol⁻¹	ChemAxon
Polarizability	39.27 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	192.021	32859911
AllCCS	[M+H-H2O]+	189.35	32859911
AllCCS	[M+Na]+	195.187	32859911
AllCCS	[M+NH4]+	194.483	32859911
AllCCS	[M-H]-	188.28	32859911
AllCCS	[M+Na-2H]-	188.403	32859911
AllCCS	[M+HCOO]-	188.68	32859911
DeepCCS	[M+H]+	182.017	30932474
DeepCCS	[M-H]-	179.659	30932474
DeepCCS	[M-2H]-	213.708	30932474
DeepCCS	[M+Na]+	188.935	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihydrozeatin O-beta-D-Glucoside,5TMS,isomer #1	CC(CCN(C1=NC=NC2=C1[NH]C=N2)[Si](C)(C)C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3427.6	Semi standard non polar	33892256
Dihydrozeatin O-beta-D-Glucoside,5TMS,isomer #1	CC(CCN(C1=NC=NC2=C1[NH]C=N2)[Si](C)(C)C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3166.9	Standard non polar	33892256
Dihydrozeatin O-beta-D-Glucoside,5TMS,isomer #1	CC(CCN(C1=NC=NC2=C1[NH]C=N2)[Si](C)(C)C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3946.4	Standard polar	33892256
Dihydrozeatin O-beta-D-Glucoside,5TMS,isomer #2	CC(CCNC1=NC=NC2=C1N([Si](C)(C)C)C=N2)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3465.4	Semi standard non polar	33892256
Dihydrozeatin O-beta-D-Glucoside,5TMS,isomer #2	CC(CCNC1=NC=NC2=C1N([Si](C)(C)C)C=N2)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3206.3	Standard non polar	33892256
Dihydrozeatin O-beta-D-Glucoside,5TMS,isomer #2	CC(CCNC1=NC=NC2=C1N([Si](C)(C)C)C=N2)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4133.4	Standard polar	33892256
Dihydrozeatin O-beta-D-Glucoside,5TMS,isomer #3	CC(CCN(C1=NC=NC2=C1N([Si](C)(C)C)C=N2)[Si](C)(C)C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3454.0	Semi standard non polar	33892256
Dihydrozeatin O-beta-D-Glucoside,5TMS,isomer #3	CC(CCN(C1=NC=NC2=C1N([Si](C)(C)C)C=N2)[Si](C)(C)C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3232.6	Standard non polar	33892256
Dihydrozeatin O-beta-D-Glucoside,5TMS,isomer #3	CC(CCN(C1=NC=NC2=C1N([Si](C)(C)C)C=N2)[Si](C)(C)C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4113.5	Standard polar	33892256
Dihydrozeatin O-beta-D-Glucoside,5TMS,isomer #4	CC(CCN(C1=NC=NC2=C1N([Si](C)(C)C)C=N2)[Si](C)(C)C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3486.4	Semi standard non polar	33892256
Dihydrozeatin O-beta-D-Glucoside,5TMS,isomer #4	CC(CCN(C1=NC=NC2=C1N([Si](C)(C)C)C=N2)[Si](C)(C)C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3273.5	Standard non polar	33892256
Dihydrozeatin O-beta-D-Glucoside,5TMS,isomer #4	CC(CCN(C1=NC=NC2=C1N([Si](C)(C)C)C=N2)[Si](C)(C)C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4161.4	Standard polar	33892256
Dihydrozeatin O-beta-D-Glucoside,5TMS,isomer #5	CC(CCN(C1=NC=NC2=C1N([Si](C)(C)C)C=N2)[Si](C)(C)C)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3453.8	Semi standard non polar	33892256
Dihydrozeatin O-beta-D-Glucoside,5TMS,isomer #5	CC(CCN(C1=NC=NC2=C1N([Si](C)(C)C)C=N2)[Si](C)(C)C)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3241.9	Standard non polar	33892256
Dihydrozeatin O-beta-D-Glucoside,5TMS,isomer #5	CC(CCN(C1=NC=NC2=C1N([Si](C)(C)C)C=N2)[Si](C)(C)C)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4127.0	Standard polar	33892256
Dihydrozeatin O-beta-D-Glucoside,5TMS,isomer #6	CC(CCN(C1=NC=NC2=C1N([Si](C)(C)C)C=N2)[Si](C)(C)C)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3436.9	Semi standard non polar	33892256
Dihydrozeatin O-beta-D-Glucoside,5TMS,isomer #6	CC(CCN(C1=NC=NC2=C1N([Si](C)(C)C)C=N2)[Si](C)(C)C)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3197.9	Standard non polar	33892256
Dihydrozeatin O-beta-D-Glucoside,5TMS,isomer #6	CC(CCN(C1=NC=NC2=C1N([Si](C)(C)C)C=N2)[Si](C)(C)C)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4039.8	Standard polar	33892256
Dihydrozeatin O-beta-D-Glucoside,6TMS,isomer #1	CC(CCN(C1=NC=NC2=C1N([Si](C)(C)C)C=N2)[Si](C)(C)C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3499.1	Semi standard non polar	33892256
Dihydrozeatin O-beta-D-Glucoside,6TMS,isomer #1	CC(CCN(C1=NC=NC2=C1N([Si](C)(C)C)C=N2)[Si](C)(C)C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3190.4	Standard non polar	33892256
Dihydrozeatin O-beta-D-Glucoside,6TMS,isomer #1	CC(CCN(C1=NC=NC2=C1N([Si](C)(C)C)C=N2)[Si](C)(C)C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3791.4	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 - Dihydrozeatin O-beta-D-Glucoside 10V, Positive-QTOF	splash10-0uyi-0289000000-5ccfdc2476b5625c207e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrozeatin O-beta-D-Glucoside 20V, Positive-QTOF	splash10-0uki-4982000000-79b62b566f37621b1687	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrozeatin O-beta-D-Glucoside 40V, Positive-QTOF	splash10-000i-9620000000-f4863dc58584cedab341	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrozeatin O-beta-D-Glucoside 10V, Negative-QTOF	splash10-001i-1439000000-f08d06ed7e9266314d87	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrozeatin O-beta-D-Glucoside 20V, Negative-QTOF	splash10-01x0-3924000000-780a888ec3949d35d1c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrozeatin O-beta-D-Glucoside 40V, Negative-QTOF	splash10-053u-8910000000-9ec8e13af1f9c6a6710d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrozeatin O-beta-D-Glucoside 10V, Negative-QTOF	splash10-001i-0419000000-1246d24fa534196cf7bb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrozeatin O-beta-D-Glucoside 20V, Negative-QTOF	splash10-0089-9158000000-f891deebe3414bd33e65	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrozeatin O-beta-D-Glucoside 40V, Negative-QTOF	splash10-001l-8914000000-ac83483cf0e2ca0d4b76	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrozeatin O-beta-D-Glucoside 10V, Positive-QTOF	splash10-001i-0029000000-bc9ed0d370a4c3064943	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrozeatin O-beta-D-Glucoside 20V, Positive-QTOF	splash10-0udi-1391000000-de2dcfad0c0b2f467ac2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrozeatin O-beta-D-Glucoside 40V, Positive-QTOF	splash10-052r-2940000000-7f65f6b1a8c50c568cb3	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

FDB005602

KNApSAcK ID

Not Available

Chemspider ID

24784719

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 Dihydrozeatin O-beta-D-Glucoside (HMDB0302649)

MOL for HMDB0302649 (Dihydrozeatin O-beta-D-Glucoside)

3D MOL for HMDB0302649 (Dihydrozeatin O-beta-D-Glucoside)

3D SDF for HMDB0302649 (Dihydrozeatin O-beta-D-Glucoside)

3D-SDF for HMDB0302649 (Dihydrozeatin O-beta-D-Glucoside)

PDB for HMDB0302649 (Dihydrozeatin O-beta-D-Glucoside)

3D PDB for HMDB0302649 (Dihydrozeatin O-beta-D-Glucoside)

SMILES for HMDB0302649 (Dihydrozeatin O-beta-D-Glucoside)

INCHI for HMDB0302649 (Dihydrozeatin O-beta-D-Glucoside)

Structure for HMDB0302649 (Dihydrozeatin O-beta-D-Glucoside)

3D Structure for HMDB0302649 (Dihydrozeatin O-beta-D-Glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra