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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:58:10 UTC

Update Date

2021-09-23 22:58:11 UTC

HMDB ID

HMDB0303057

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzyl alcohol beta-D-rutinoside

Description

Benzyl alcohol beta-d-rutinoside is a member of the class of compounds known as O-glycosyl compounds. O-glycosyl compounds are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Benzyl alcohol beta-d-rutinoside is soluble (in water) and a very weakly acidic compound (based on its pKa). Benzyl alcohol beta-d-rutinoside can be found in common grape, which makes benzyl alcohol beta-d-rutinoside a potential biomarker for the consumption of this food product.

Structure

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

  Mrv0541 02241212592D          

 29 31  0  0  0  0            999 V2000
    2.2688    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1615   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8759   -1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8759   -1.8563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1615   -2.2688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4470   -1.8563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4470   -1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7325   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5904   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5904   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1615   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036   -0.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3036   -1.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5891   -1.8563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1253   -1.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1253   -0.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8398   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0181   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0181   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  6  0  0  0
 11 10  1  0  0  0  0
 10 17  1  1  0  0  0
 11 12  1  0  0  0  0
 11 18  1  6  0  0  0
 12 13  1  0  0  0  0
 12 15  1  6  0  0  0
 13 14  1  1  0  0  0
 27 14  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  1  0  0  0
 22 21  1  0  0  0  0
 21 28  1  6  0  0  0
 22 23  1  0  0  0  0
 22 29  1  1  0  0  0
 23 24  1  0  0  0  0
 23 26  1  6  0  0  0
 24 25  1  1  0  0  0
M  END

HMDB0303057
     RDKit          3D
Benzyl alcohol beta-D-rutinoside
 57 59  0  0  0  0  0  0  0  0999 V2000
   -3.9520    3.2061    0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6550    1.8374    0.1669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6669    1.8150   -0.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1464    0.5000   -0.8072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5074    0.3771    0.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311    0.2996    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239   -0.9734   -0.3878 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6797   -1.0244   -0.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3707   -1.3572    0.5421 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4565   -0.4174    1.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935    0.0690    1.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    0.7314    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897    2.0251    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742    2.7081   -0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5812    2.1050   -1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9777    0.8333   -1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737    0.1738   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641   -2.7270    1.0654 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9675   -3.6644    0.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315   -2.5682    1.5142 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4277   -1.5826    2.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -2.1144    0.3504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5039   -3.1945   -0.5138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1682   -0.5092   -1.1427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4566   -0.4792   -2.5301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4902   -0.3378   -0.4541 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4718   -1.1087   -1.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8581    1.1519   -0.4436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0203    1.3741    0.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2999    3.1205    1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165    3.8010    0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6913    3.7223    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2658    1.2119    1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768    0.5187   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078    0.3398    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557    1.1841   -0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596   -0.9888   -1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429   -1.5210    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5322    0.8854    2.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3561   -0.6600    2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058    2.5265    0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2783    3.6986   -0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    2.6508   -2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7607    0.3506   -1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7208   -0.8297    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905   -3.0646    1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9412   -3.2140   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1441   -3.5448    1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595   -1.6282    3.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2953   -1.8472    0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875   -2.8921   -1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8027   -1.5241   -0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7641   -1.0226   -3.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3992   -0.6353    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2081   -0.5881   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9775    1.4320   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7679    1.3701   -0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  4 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  2  1  0
 22  7  1  0
 17 12  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  1
  4 34  1  6
  6 35  1  0
  6 36  1  0
  7 37  1  6
  9 38  1  6
 11 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  1
 19 47  1  0
 20 48  1  1
 21 49  1  0
 22 50  1  1
 23 51  1  0
 24 52  1  1
 25 53  1  0
 26 54  1  1
 27 55  1  0
 28 56  1  6
 29 57  1  0
M  END

  Mrv0541 02241212592D          

 29 31  0  0  0  0            999 V2000
    2.2688    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1615   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8759   -1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8759   -1.8563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1615   -2.2688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4470   -1.8563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4470   -1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7325   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5904   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5904   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1615   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036   -0.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3036   -1.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5891   -1.8563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1253   -1.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1253   -0.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8398   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0181   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0181   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  6  0  0  0
 11 10  1  0  0  0  0
 10 17  1  1  0  0  0
 11 12  1  0  0  0  0
 11 18  1  6  0  0  0
 12 13  1  0  0  0  0
 12 15  1  6  0  0  0
 13 14  1  1  0  0  0
 27 14  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  1  0  0  0
 22 21  1  0  0  0  0
 21 28  1  6  0  0  0
 22 23  1  0  0  0  0
 22 29  1  1  0  0  0
 23 24  1  0  0  0  0
 23 26  1  6  0  0  0
 24 25  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0303057

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCC3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O10/c1-9-12(20)14(22)16(24)18(28-9)27-8-11-13(21)15(23)17(25)19(29-11)26-7-10-5-3-2-4-6-10/h2-6,9,11-25H,7-8H2,1H3/t9-,11+,12-,13+,14+,15-,16+,17+,18+,19+/m0/s1

> <INCHI_KEY>
SMUMBCREXHTKFN-VZOUQOBNSA-N

> <FORMULA>
C19H28O10

> <MOLECULAR_WEIGHT>
416.4196

> <EXACT_MASS>
416.168247116

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
40.90058239883831

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-6-(benzyloxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-1.2888652760000001

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.444289139490035

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.917381556151085

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
158.3

> <JCHEM_REFRACTIVITY>
96.15679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-6-(benzyloxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303057
     RDKit          3D
Benzyl alcohol beta-D-rutinoside
 57 59  0  0  0  0  0  0  0  0999 V2000
   -3.9520    3.2061    0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6550    1.8374    0.1669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6669    1.8150   -0.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1464    0.5000   -0.8072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5074    0.3771    0.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311    0.2996    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239   -0.9734   -0.3878 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6797   -1.0244   -0.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3707   -1.3572    0.5421 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4565   -0.4174    1.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935    0.0690    1.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    0.7314    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897    2.0251    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742    2.7081   -0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5812    2.1050   -1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9777    0.8333   -1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737    0.1738   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641   -2.7270    1.0654 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9675   -3.6644    0.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315   -2.5682    1.5142 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4277   -1.5826    2.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -2.1144    0.3504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5039   -3.1945   -0.5138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1682   -0.5092   -1.1427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4566   -0.4792   -2.5301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4902   -0.3378   -0.4541 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4718   -1.1087   -1.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8581    1.1519   -0.4436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0203    1.3741    0.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2999    3.1205    1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165    3.8010    0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6913    3.7223    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2658    1.2119    1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768    0.5187   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078    0.3398    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557    1.1841   -0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596   -0.9888   -1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429   -1.5210    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5322    0.8854    2.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3561   -0.6600    2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058    2.5265    0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2783    3.6986   -0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    2.6508   -2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7607    0.3506   -1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7208   -0.8297    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905   -3.0646    1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9412   -3.2140   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1441   -3.5448    1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595   -1.6282    3.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2953   -1.8472    0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875   -2.8921   -1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8027   -1.5241   -0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7641   -1.0226   -3.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3992   -0.6353    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2081   -0.5881   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9775    1.4320   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7679    1.3701   -0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  4 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  2  1  0
 22  7  1  0
 17 12  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  1
  4 34  1  6
  6 35  1  0
  6 36  1  0
  7 37  1  6
  9 38  1  6
 11 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  1
 19 47  1  0
 20 48  1  1
 21 49  1  0
 22 50  1  1
 23 51  1  0
 24 52  1  1
 25 53  1  0
 26 54  1  1
 27 55  1  0
 28 56  1  6
 29 57  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.235   4.235   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.901   3.465   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.901   1.925   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.235   1.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.569   1.925   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.569   3.465   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.568   1.155   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -7.768  -1.155   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -9.102  -1.925   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.102  -3.465   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.768  -4.235   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.434  -3.465   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.434  -1.925   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.101  -1.155   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -5.101  -4.235   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -10.435  -1.155   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.435  -4.235   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -7.768  -5.775   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.100  -0.385   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.433  -1.155   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.433  -2.695   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.100  -3.465   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.234  -2.695   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.234  -1.155   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.568  -0.385   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.568  -3.465   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.767  -0.385   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.767  -3.465   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.100  -5.005   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    3   25                                                       
CONECT    8    9   13                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13   15                                                  
CONECT   13    8   12   14                                                  
CONECT   14   13   27                                                       
CONECT   15   12                                                            
CONECT   16    9                                                            
CONECT   17   10                                                            
CONECT   18   11                                                            
CONECT   19   20   24                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   26                                                  
CONECT   24   19   23   25                                                  
CONECT   25    7   24                                                       
CONECT   26   23                                                            
CONECT   27   14   20                                                       
CONECT   28   21                                                            
CONECT   29   22                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0303057
HETATM    1  C1  UNL     1      -3.952   3.206   0.676  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.655   1.837   0.167  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.667   1.815  -0.815  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.146   0.500  -0.807  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.507   0.377   0.410  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.131   0.300   0.283  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.324  -0.973  -0.388  1.00  0.00           C  
HETATM    8  O3  UNL     1       1.680  -1.024  -0.590  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.371  -1.357   0.542  1.00  0.00           C  
HETATM   10  O4  UNL     1       2.457  -0.417   1.524  1.00  0.00           O  
HETATM   11  C7  UNL     1       3.693   0.069   1.833  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.375   0.731   0.692  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.990   2.025   0.329  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.574   2.708  -0.712  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.581   2.105  -1.434  1.00  0.00           C  
HETATM   16  C12 UNL     1       5.978   0.833  -1.096  1.00  0.00           C  
HETATM   17  C13 UNL     1       5.374   0.174  -0.048  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.964  -2.727   1.065  1.00  0.00           C  
HETATM   19  O5  UNL     1       1.967  -3.664   0.034  1.00  0.00           O  
HETATM   20  C15 UNL     1       0.532  -2.568   1.514  1.00  0.00           C  
HETATM   21  O6  UNL     1       0.428  -1.583   2.521  1.00  0.00           O  
HETATM   22  C16 UNL     1      -0.294  -2.114   0.350  1.00  0.00           C  
HETATM   23  O7  UNL     1      -0.504  -3.194  -0.514  1.00  0.00           O  
HETATM   24  C17 UNL     1      -3.168  -0.509  -1.143  1.00  0.00           C  
HETATM   25  O8  UNL     1      -3.457  -0.479  -2.530  1.00  0.00           O  
HETATM   26  C18 UNL     1      -4.490  -0.338  -0.454  1.00  0.00           C  
HETATM   27  O9  UNL     1      -5.472  -1.109  -1.038  1.00  0.00           O  
HETATM   28  C19 UNL     1      -4.858   1.152  -0.444  1.00  0.00           C  
HETATM   29  O10 UNL     1      -6.020   1.374   0.273  1.00  0.00           O  
HETATM   30  H1  UNL     1      -4.300   3.120   1.733  1.00  0.00           H  
HETATM   31  H2  UNL     1      -3.017   3.801   0.715  1.00  0.00           H  
HETATM   32  H3  UNL     1      -4.691   3.722   0.030  1.00  0.00           H  
HETATM   33  H4  UNL     1      -3.266   1.212   1.015  1.00  0.00           H  
HETATM   34  H5  UNL     1      -1.377   0.519  -1.601  1.00  0.00           H  
HETATM   35  H6  UNL     1       0.308   0.340   1.288  1.00  0.00           H  
HETATM   36  H7  UNL     1       0.256   1.184  -0.327  1.00  0.00           H  
HETATM   37  H8  UNL     1      -0.160  -0.989  -1.435  1.00  0.00           H  
HETATM   38  H9  UNL     1       3.443  -1.521   0.191  1.00  0.00           H  
HETATM   39  H10 UNL     1       3.532   0.885   2.597  1.00  0.00           H  
HETATM   40  H11 UNL     1       4.356  -0.660   2.342  1.00  0.00           H  
HETATM   41  H12 UNL     1       3.206   2.526   0.872  1.00  0.00           H  
HETATM   42  H13 UNL     1       4.278   3.699  -0.989  1.00  0.00           H  
HETATM   43  H14 UNL     1       6.052   2.651  -2.269  1.00  0.00           H  
HETATM   44  H15 UNL     1       6.761   0.351  -1.649  1.00  0.00           H  
HETATM   45  H16 UNL     1       5.721  -0.830   0.187  1.00  0.00           H  
HETATM   46  H17 UNL     1       2.590  -3.065   1.888  1.00  0.00           H  
HETATM   47  H18 UNL     1       1.941  -3.214  -0.860  1.00  0.00           H  
HETATM   48  H19 UNL     1       0.144  -3.545   1.931  1.00  0.00           H  
HETATM   49  H20 UNL     1       1.159  -1.628   3.157  1.00  0.00           H  
HETATM   50  H21 UNL     1      -1.295  -1.847   0.776  1.00  0.00           H  
HETATM   51  H22 UNL     1      -0.688  -2.892  -1.427  1.00  0.00           H  
HETATM   52  H23 UNL     1      -2.803  -1.524  -0.960  1.00  0.00           H  
HETATM   53  H24 UNL     1      -2.764  -1.023  -3.013  1.00  0.00           H  
HETATM   54  H25 UNL     1      -4.399  -0.635   0.610  1.00  0.00           H  
HETATM   55  H26 UNL     1      -6.208  -0.588  -1.436  1.00  0.00           H  
HETATM   56  H27 UNL     1      -4.977   1.432  -1.516  1.00  0.00           H  
HETATM   57  H28 UNL     1      -6.768   1.370  -0.384  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   28   33
CONECT    3    4
CONECT    4    5   24   34
CONECT    5    6
CONECT    6    7   35   36
CONECT    7    8   22   37
CONECT    8    9
CONECT    9   10   18   38
CONECT   10   11
CONECT   11   12   39   40
CONECT   12   13   13   17
CONECT   13   14   41
CONECT   14   15   15   42
CONECT   15   16   43
CONECT   16   17   17   44
CONECT   17   45
CONECT   18   19   20   46
CONECT   19   47
CONECT   20   21   22   48
CONECT   21   49
CONECT   22   23   50
CONECT   23   51
CONECT   24   25   26   52
CONECT   25   53
CONECT   26   27   28   54
CONECT   27   55
CONECT   28   29   56
CONECT   29   57
END

HMDB0303057
     RDKit          3D
Benzyl alcohol beta-D-rutinoside
 57 59  0  0  0  0  0  0  0  0999 V2000
   -3.9520    3.2061    0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6550    1.8374    0.1669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6669    1.8150   -0.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1464    0.5000   -0.8072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5074    0.3771    0.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311    0.2996    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239   -0.9734   -0.3878 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6797   -1.0244   -0.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3707   -1.3572    0.5421 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4565   -0.4174    1.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935    0.0690    1.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    0.7314    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897    2.0251    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742    2.7081   -0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5812    2.1050   -1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9777    0.8333   -1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737    0.1738   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641   -2.7270    1.0654 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9675   -3.6644    0.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315   -2.5682    1.5142 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4277   -1.5826    2.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -2.1144    0.3504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5039   -3.1945   -0.5138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1682   -0.5092   -1.1427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4566   -0.4792   -2.5301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4902   -0.3378   -0.4541 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4718   -1.1087   -1.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8581    1.1519   -0.4436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0203    1.3741    0.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2999    3.1205    1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165    3.8010    0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6913    3.7223    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2658    1.2119    1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768    0.5187   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078    0.3398    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557    1.1841   -0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596   -0.9888   -1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429   -1.5210    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5322    0.8854    2.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3561   -0.6600    2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058    2.5265    0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2783    3.6986   -0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    2.6508   -2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7607    0.3506   -1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7208   -0.8297    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905   -3.0646    1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9412   -3.2140   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1441   -3.5448    1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595   -1.6282    3.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2953   -1.8472    0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875   -2.8921   -1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8027   -1.5241   -0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7641   -1.0226   -3.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3992   -0.6353    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2081   -0.5881   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9775    1.4320   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7679    1.3701   -0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  4 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  2  1  0
 22  7  1  0
 17 12  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  1
  4 34  1  6
  6 35  1  0
  6 36  1  0
  7 37  1  6
  9 38  1  6
 11 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  1
 19 47  1  0
 20 48  1  1
 21 49  1  0
 22 50  1  1
 23 51  1  0
 24 52  1  1
 25 53  1  0
 26 54  1  1
 27 55  1  0
 28 56  1  6
 29 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Benzyl alcohol b-D-rutinoside	Generator
Benzyl alcohol β-D-rutinoside	Generator

Chemical Formula

C₁₉H₂₈O₁₀

Average Molecular Weight

416.4196

Monoisotopic Molecular Weight

416.168247116

IUPAC Name

(2R,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-6-(benzyloxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-methyloxane-3,4,5-triol

Traditional Name

(2R,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-6-(benzyloxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-methyloxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCC3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C19H28O10/c1-9-12(20)14(22)16(24)18(28-9)27-8-11-13(21)15(23)17(25)19(29-11)26-7-10-5-3-2-4-6-10/h2-6,9,11-25H,7-8H2,1H3/t9-,11+,12-,13+,14+,15-,16+,17+,18+,19+/m0/s1

InChI Key

SMUMBCREXHTKFN-VZOUQOBNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Disaccharide
Benzenoid
Oxane
Monocyclic benzene moiety
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303057)

Food

Fruit

Berry

Common grape (FooDB: FOOD00204)

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	-0.95	ALOGPS
logP	-1.3	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	158.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	96.16 m³·mol⁻¹	ChemAxon
Polarizability	40.9 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]+	199.493	32859911
AllCCS	[M+H-H2O]+	197.169	32859911
AllCCS	[M+Na]+	202.237	32859911
AllCCS	[M+NH4]+	201.627	32859911
AllCCS	[M-H]-	192.184	32859911
AllCCS	[M+Na-2H]-	192.719	32859911
AllCCS	[M+HCOO]-	193.45	32859911
DeepCCS	[M+H]+	194.868	30932474
DeepCCS	[M-H]-	192.833	30932474
DeepCCS	[M-2H]-	226.172	30932474
DeepCCS	[M+Na]+	200.775	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl alcohol beta-D-rutinoside 10V, Positive-QTOF	splash10-00kg-9336500000-755e7239d9b52548bb74	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl alcohol beta-D-rutinoside 20V, Positive-QTOF	splash10-0006-9721000000-edf2994806becf5e3122	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl alcohol beta-D-rutinoside 40V, Positive-QTOF	splash10-0006-9401000000-0cb8e34e0f4bc89eb44a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl alcohol beta-D-rutinoside 10V, Negative-QTOF	splash10-066r-7955800000-b3ddfdac66ced3cc0372	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl alcohol beta-D-rutinoside 20V, Negative-QTOF	splash10-06r2-5914000000-732b0ffd385dc655b4d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl alcohol beta-D-rutinoside 40V, Negative-QTOF	splash10-0a4i-9610000000-6c232919fb0ff8359459	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl alcohol beta-D-rutinoside 10V, Positive-QTOF	splash10-00r6-9574600000-614e908f5e5dcf3cda3a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl alcohol beta-D-rutinoside 20V, Positive-QTOF	splash10-0006-9320000000-1289c7624ac9fa719660	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl alcohol beta-D-rutinoside 40V, Positive-QTOF	splash10-0006-9110000000-6ccb5c3e6259efb0a304	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl alcohol beta-D-rutinoside 10V, Negative-QTOF	splash10-014i-3427900000-cad61ce57f2bc7ff2d4a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl alcohol beta-D-rutinoside 20V, Negative-QTOF	splash10-0bvl-9367000000-03920bb7789720b0ba7a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl alcohol beta-D-rutinoside 40V, Negative-QTOF	splash10-0a6u-9501000000-46bd89b42eb1d8ae2731	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

FDB007542

KNApSAcK ID

Not Available

Chemspider ID

8725197

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10549806

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 Benzyl alcohol beta-D-rutinoside (HMDB0303057)

MOL for HMDB0303057 (Benzyl alcohol beta-D-rutinoside)

3D MOL for HMDB0303057 (Benzyl alcohol beta-D-rutinoside)

3D SDF for HMDB0303057 (Benzyl alcohol beta-D-rutinoside)

3D-SDF for HMDB0303057 (Benzyl alcohol beta-D-rutinoside)

PDB for HMDB0303057 (Benzyl alcohol beta-D-rutinoside)

3D PDB for HMDB0303057 (Benzyl alcohol beta-D-rutinoside)

SMILES for HMDB0303057 (Benzyl alcohol beta-D-rutinoside)

INCHI for HMDB0303057 (Benzyl alcohol beta-D-rutinoside)

Structure for HMDB0303057 (Benzyl alcohol beta-D-rutinoside)

3D Structure for HMDB0303057 (Benzyl alcohol beta-D-rutinoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra