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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:57:43 UTC

Update Date

2021-09-23 22:57:44 UTC

HMDB ID

HMDB0303056

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzyl 6-O-beta-D-apiofuranosyl-beta-D-glucoside

Description

Benzyl 6-o-beta-d-apiofuranosyl-beta-d-glucoside, also known as benzyl acuminose, 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 6-o-beta-d-apiofuranosyl-beta-d-glucoside is soluble (in water) and a very weakly acidic compound (based on its pKa). Benzyl 6-o-beta-d-apiofuranosyl-beta-d-glucoside can be found in common grape, which makes benzyl 6-o-beta-d-apiofuranosyl-beta-d-glucoside a potential biomarker for the consumption of this food product.

Structure

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

  Mrv0541 02241212592D          

 28 30  0  0  0  0            999 V2000
    1.9446   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5157   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2232   -0.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8906   -1.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6357   -2.0708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8107   -2.0708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5557   -1.2862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7711   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6357   -2.8958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8107   -2.8958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4505   -2.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9697   -1.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422   -1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3422   -1.8563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6277   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9132   -1.8563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9132   -1.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1988   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277   -3.0938    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
  2  7  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 10 14  1  6  0  0  0
 11 15  1  6  0  0  0
 10 16  1  1  0  0  0
 16 17  1  0  0  0  0
 26 13  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  1  0  0  0
 21 20  1  0  0  0  0
 20 27  1  6  0  0  0
 21 22  1  0  0  0  0
 21 28  1  1  0  0  0
 22 23  1  0  0  0  0
 22 25  1  6  0  0  0
 23 24  1  1  0  0  0
M  END

HMDB0303056
     RDKit          3D
Benzyl 6-O-beta-D-apiofuranosyl-beta-D-glucoside
 54 56  0  0  0  0  0  0  0  0999 V2000
   -6.5369   -0.4067   -2.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9248    0.4913   -1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8676    0.6575   -0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2296    1.5521    0.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5389   -0.6681    0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3316   -0.4136    1.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945    0.4174    0.4621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4944   -0.2340   -0.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    0.3564    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1729   -0.4396   -0.3055 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0229    0.1229    0.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1399   -0.5175   -0.4124 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2566    0.0733    0.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    0.5462   -0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3397    1.1757   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844    2.5193    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4829    3.1138    0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5978    2.3394    1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5922    0.9984    0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4593    0.4273    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839   -1.9914   -0.0459 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2069   -2.5925   -0.7401 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654   -2.6312   -0.4745 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8493   -3.9740   -0.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285   -1.8516    0.2395 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4792   -2.4270    0.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5125    0.9827   -0.5953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3384    2.3325   -0.8084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1941    0.0728   -2.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0739    1.4824   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8679    0.2274   -0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6235    1.3943    1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3158   -0.9228    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4030   -1.4568   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833    1.2946    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1790    0.4522    1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727    1.3837   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371   -0.4742   -1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -0.4735   -1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    1.3216   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809   -0.2754   -1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293    3.1263   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916    4.1753    0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4384    2.8522    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4666    0.4202    0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4360   -0.6297   -0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -2.0566    1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -3.5692   -0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282   -2.4360   -1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4021   -4.4469   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564   -1.8061    1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279   -2.7212    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3750    0.3749   -1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824    2.7316   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  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  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 12 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  7 27  1  0
 27 28  1  0
 27  3  1  0
 25 10  1  0
 20 15  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  7 35  1  1
  9 36  1  0
  9 37  1  0
 10 38  1  6
 12 39  1  6
 14 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  1
 22 48  1  0
 23 49  1  6
 24 50  1  0
 25 51  1  1
 26 52  1  0
 27 53  1  6
 28 54  1  0
M  END

  Mrv0541 02241212592D          

 28 30  0  0  0  0            999 V2000
    1.9446   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5157   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2232   -0.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8906   -1.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6357   -2.0708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8107   -2.0708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5557   -1.2862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7711   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6357   -2.8958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8107   -2.8958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4505   -2.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9697   -1.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422   -1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3422   -1.8563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6277   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9132   -1.8563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9132   -1.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1988   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277   -3.0938    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
  2  7  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 10 14  1  6  0  0  0
 11 15  1  6  0  0  0
 10 16  1  1  0  0  0
 16 17  1  0  0  0  0
 26 13  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  1  0  0  0
 21 20  1  0  0  0  0
 20 27  1  6  0  0  0
 21 22  1  0  0  0  0
 21 28  1  1  0  0  0
 22 23  1  0  0  0  0
 22 25  1  6  0  0  0
 23 24  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0303056

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O10/c19-8-18(24)9-27-17(15(18)23)26-7-11-12(20)13(21)14(22)16(28-11)25-6-10-4-2-1-3-5-10/h1-5,11-17,19-24H,6-9H2/t11-,12-,13+,14-,15+,16-,17-,18-/m1/s1

> <INCHI_KEY>
NJMQSVWMCODQIP-FQXXIRCGSA-N

> <FORMULA>
C18H26O10

> <MOLECULAR_WEIGHT>
402.393

> <EXACT_MASS>
402.152597052

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
39.13811634066358

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-(benzyloxy)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.52

> <JCHEM_LOGP>
-1.8414386570000003

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.318187680117607

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.7050003813713

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423790163389214

> <JCHEM_POLAR_SURFACE_AREA>
158.3

> <JCHEM_REFRACTIVITY>
91.95739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-(benzyloxy)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303056
     RDKit          3D
Benzyl 6-O-beta-D-apiofuranosyl-beta-D-glucoside
 54 56  0  0  0  0  0  0  0  0999 V2000
   -6.5369   -0.4067   -2.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9248    0.4913   -1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8676    0.6575   -0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2296    1.5521    0.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5389   -0.6681    0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3316   -0.4136    1.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945    0.4174    0.4621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4944   -0.2340   -0.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    0.3564    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1729   -0.4396   -0.3055 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0229    0.1229    0.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1399   -0.5175   -0.4124 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2566    0.0733    0.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    0.5462   -0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3397    1.1757   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844    2.5193    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4829    3.1138    0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5978    2.3394    1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5922    0.9984    0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4593    0.4273    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839   -1.9914   -0.0459 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2069   -2.5925   -0.7401 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654   -2.6312   -0.4745 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8493   -3.9740   -0.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285   -1.8516    0.2395 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4792   -2.4270    0.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5125    0.9827   -0.5953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3384    2.3325   -0.8084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1941    0.0728   -2.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0739    1.4824   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8679    0.2274   -0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6235    1.3943    1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3158   -0.9228    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4030   -1.4568   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833    1.2946    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1790    0.4522    1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727    1.3837   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371   -0.4742   -1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -0.4735   -1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    1.3216   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809   -0.2754   -1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293    3.1263   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916    4.1753    0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4384    2.8522    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4666    0.4202    0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4360   -0.6297   -0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -2.0566    1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -3.5692   -0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282   -2.4360   -1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4021   -4.4469   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564   -1.8061    1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279   -2.7212    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3750    0.3749   -1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824    2.7316   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  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  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 12 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  7 27  1  0
 27 28  1  0
 27  3  1  0
 25 10  1  0
 20 15  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  7 35  1  1
  9 36  1  0
  9 37  1  0
 10 38  1  6
 12 39  1  6
 14 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  1
 22 48  1  0
 23 49  1  6
 24 50  1  0
 25 51  1  1
 26 52  1  0
 27 53  1  6
 28 54  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       3.630  -0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.296  -1.155   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.296  -2.695   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.630  -3.465   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.964  -2.695   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.964  -1.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.963  -0.385   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -9.750  -1.496   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -10.996  -2.401   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.520  -3.865   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.980  -3.865   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.504  -2.401   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -7.039  -1.925   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0     -10.520  -5.405   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -8.980  -5.405   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -12.041  -4.106   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -13.010  -2.910   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.038  -1.155   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.372  -1.925   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.372  -3.465   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.038  -4.235   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.705  -3.465   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.705  -1.925   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.371  -1.155   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.371  -4.235   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.706  -1.155   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.706  -4.235   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -3.038  -5.775   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    2   24                                                       
CONECT    8    9   12                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14   16                                             
CONECT   11   10   12   15                                                  
CONECT   12    8   11   13                                                  
CONECT   13   12   26                                                       
CONECT   14   10                                                            
CONECT   15   11                                                            
CONECT   16   10   17                                                       
CONECT   17   16                                                            
CONECT   18   19   23                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23   25                                                  
CONECT   23   18   22   24                                                  
CONECT   24    7   23                                                       
CONECT   25   22                                                            
CONECT   26   13   19                                                       
CONECT   27   20                                                            
CONECT   28   21                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0303056
HETATM    1  O1  UNL     1      -6.537  -0.407  -2.023  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.925   0.491  -1.062  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.868   0.658  -0.001  1.00  0.00           C  
HETATM    4  O2  UNL     1      -6.230   1.552   0.975  1.00  0.00           O  
HETATM    5  C3  UNL     1      -5.539  -0.668   0.673  1.00  0.00           C  
HETATM    6  O3  UNL     1      -4.332  -0.414   1.264  1.00  0.00           O  
HETATM    7  C4  UNL     1      -3.595   0.417   0.462  1.00  0.00           C  
HETATM    8  O4  UNL     1      -2.494  -0.234  -0.064  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.292   0.356   0.329  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.173  -0.440  -0.305  1.00  0.00           C  
HETATM   11  O5  UNL     1       1.023   0.123   0.067  1.00  0.00           O  
HETATM   12  C7  UNL     1       2.140  -0.517  -0.412  1.00  0.00           C  
HETATM   13  O6  UNL     1       3.257   0.073   0.174  1.00  0.00           O  
HETATM   14  C8  UNL     1       4.150   0.546  -0.787  1.00  0.00           C  
HETATM   15  C9  UNL     1       5.340   1.176  -0.163  1.00  0.00           C  
HETATM   16  C10 UNL     1       5.384   2.519   0.146  1.00  0.00           C  
HETATM   17  C11 UNL     1       6.483   3.114   0.724  1.00  0.00           C  
HETATM   18  C12 UNL     1       7.598   2.339   1.012  1.00  0.00           C  
HETATM   19  C13 UNL     1       7.592   0.998   0.720  1.00  0.00           C  
HETATM   20  C14 UNL     1       6.459   0.427   0.133  1.00  0.00           C  
HETATM   21  C15 UNL     1       2.184  -1.991  -0.046  1.00  0.00           C  
HETATM   22  O7  UNL     1       3.207  -2.593  -0.740  1.00  0.00           O  
HETATM   23  C16 UNL     1       0.865  -2.631  -0.474  1.00  0.00           C  
HETATM   24  O8  UNL     1       0.849  -3.974  -0.162  1.00  0.00           O  
HETATM   25  C17 UNL     1      -0.229  -1.852   0.240  1.00  0.00           C  
HETATM   26  O9  UNL     1      -1.479  -2.427   0.029  1.00  0.00           O  
HETATM   27  C18 UNL     1      -4.513   0.983  -0.595  1.00  0.00           C  
HETATM   28  O10 UNL     1      -4.338   2.333  -0.808  1.00  0.00           O  
HETATM   29  H1  UNL     1      -6.194   0.073  -2.809  1.00  0.00           H  
HETATM   30  H2  UNL     1      -7.074   1.482  -1.529  1.00  0.00           H  
HETATM   31  H3  UNL     1      -7.868   0.227  -0.563  1.00  0.00           H  
HETATM   32  H4  UNL     1      -5.623   1.394   1.756  1.00  0.00           H  
HETATM   33  H5  UNL     1      -6.316  -0.923   1.406  1.00  0.00           H  
HETATM   34  H6  UNL     1      -5.403  -1.457  -0.113  1.00  0.00           H  
HETATM   35  H7  UNL     1      -3.283   1.295   1.102  1.00  0.00           H  
HETATM   36  H8  UNL     1      -1.179   0.452   1.409  1.00  0.00           H  
HETATM   37  H9  UNL     1      -1.273   1.384  -0.115  1.00  0.00           H  
HETATM   38  H10 UNL     1      -0.337  -0.474  -1.399  1.00  0.00           H  
HETATM   39  H11 UNL     1       2.222  -0.474  -1.538  1.00  0.00           H  
HETATM   40  H12 UNL     1       3.621   1.322  -1.386  1.00  0.00           H  
HETATM   41  H13 UNL     1       4.481  -0.275  -1.454  1.00  0.00           H  
HETATM   42  H14 UNL     1       4.529   3.126  -0.073  1.00  0.00           H  
HETATM   43  H15 UNL     1       6.492   4.175   0.957  1.00  0.00           H  
HETATM   44  H16 UNL     1       8.438   2.852   1.467  1.00  0.00           H  
HETATM   45  H17 UNL     1       8.467   0.420   0.952  1.00  0.00           H  
HETATM   46  H18 UNL     1       6.436  -0.630  -0.106  1.00  0.00           H  
HETATM   47  H19 UNL     1       2.257  -2.057   1.039  1.00  0.00           H  
HETATM   48  H20 UNL     1       3.215  -3.569  -0.559  1.00  0.00           H  
HETATM   49  H21 UNL     1       0.728  -2.436  -1.571  1.00  0.00           H  
HETATM   50  H22 UNL     1       0.402  -4.447  -0.931  1.00  0.00           H  
HETATM   51  H23 UNL     1       0.056  -1.806   1.303  1.00  0.00           H  
HETATM   52  H24 UNL     1      -1.828  -2.721   0.907  1.00  0.00           H  
HETATM   53  H25 UNL     1      -4.375   0.375  -1.513  1.00  0.00           H  
HETATM   54  H26 UNL     1      -3.582   2.732  -0.328  1.00  0.00           H  
CONECT    1    2   29
CONECT    2    3   30   31
CONECT    3    4    5   27
CONECT    4   32
CONECT    5    6   33   34
CONECT    6    7
CONECT    7    8   27   35
CONECT    8    9
CONECT    9   10   36   37
CONECT   10   11   25   38
CONECT   11   12
CONECT   12   13   21   39
CONECT   13   14
CONECT   14   15   40   41
CONECT   15   16   16   20
CONECT   16   17   42
CONECT   17   18   18   43
CONECT   18   19   44
CONECT   19   20   20   45
CONECT   20   46
CONECT   21   22   23   47
CONECT   22   48
CONECT   23   24   25   49
CONECT   24   50
CONECT   25   26   51
CONECT   26   52
CONECT   27   28   53
CONECT   28   54
END

HMDB0303056
     RDKit          3D
Benzyl 6-O-beta-D-apiofuranosyl-beta-D-glucoside
 54 56  0  0  0  0  0  0  0  0999 V2000
   -6.5369   -0.4067   -2.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9248    0.4913   -1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8676    0.6575   -0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2296    1.5521    0.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5389   -0.6681    0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3316   -0.4136    1.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945    0.4174    0.4621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4944   -0.2340   -0.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    0.3564    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1729   -0.4396   -0.3055 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0229    0.1229    0.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1399   -0.5175   -0.4124 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2566    0.0733    0.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    0.5462   -0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3397    1.1757   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844    2.5193    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4829    3.1138    0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5978    2.3394    1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5922    0.9984    0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4593    0.4273    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839   -1.9914   -0.0459 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2069   -2.5925   -0.7401 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654   -2.6312   -0.4745 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8493   -3.9740   -0.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285   -1.8516    0.2395 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4792   -2.4270    0.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5125    0.9827   -0.5953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3384    2.3325   -0.8084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1941    0.0728   -2.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0739    1.4824   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8679    0.2274   -0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6235    1.3943    1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3158   -0.9228    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4030   -1.4568   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833    1.2946    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1790    0.4522    1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727    1.3837   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371   -0.4742   -1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -0.4735   -1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    1.3216   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809   -0.2754   -1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293    3.1263   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916    4.1753    0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4384    2.8522    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4666    0.4202    0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4360   -0.6297   -0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -2.0566    1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -3.5692   -0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282   -2.4360   -1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4021   -4.4469   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564   -1.8061    1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279   -2.7212    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3750    0.3749   -1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824    2.7316   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  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  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 12 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  7 27  1  0
 27 28  1  0
 27  3  1  0
 25 10  1  0
 20 15  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  7 35  1  1
  9 36  1  0
  9 37  1  0
 10 38  1  6
 12 39  1  6
 14 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  1
 22 48  1  0
 23 49  1  6
 24 50  1  0
 25 51  1  1
 26 52  1  0
 27 53  1  6
 28 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Benzyl 6-O-b-D-apiofuranosyl-b-D-glucoside	Generator
Benzyl 6-O-β-D-apiofuranosyl-β-D-glucoside	Generator

Chemical Formula

C₁₈H₂₆O₁₀

Average Molecular Weight

402.393

Monoisotopic Molecular Weight

402.152597052

IUPAC Name

(2R,3R,4S,5S,6R)-2-(benzyloxy)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol

Traditional Name

(2R,3R,4S,5S,6R)-2-(benzyloxy)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C18H26O10/c19-8-18(24)9-27-17(15(18)23)26-7-11-12(20)13(21)14(22)16(28-11)25-6-10-4-2-1-3-5-10/h1-5,11-17,19-24H,6-9H2/t11-,12-,13+,14-,15+,16-,17-,18-/m1/s1

InChI Key

NJMQSVWMCODQIP-FQXXIRCGSA-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

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303056)

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	-1.5	ALOGPS
logP	-1.8	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	11.71	ChemAxon
pKa (Strongest Basic)	-3.1	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	7	ChemAxon
Refractivity	91.96 m³·mol⁻¹	ChemAxon
Polarizability	39.14 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]+	193.497	32859911
AllCCS	[M+H-H2O]+	191.031	32859911
AllCCS	[M+Na]+	196.413	32859911
AllCCS	[M+NH4]+	195.764	32859911
AllCCS	[M-H]-	189.369	32859911
AllCCS	[M+Na-2H]-	189.705	32859911
AllCCS	[M+HCOO]-	190.217	32859911
DeepCCS	[M+H]+	188.01	30932474
DeepCCS	[M-H]-	185.65	30932474
DeepCCS	[M-2H]-	218.95	30932474
DeepCCS	[M+Na]+	193.922	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 6-O-beta-D-apiofuranosyl-beta-D-glucoside 10V, Positive-QTOF	splash10-0f76-9437400000-476cc81c94c216a122f3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl 6-O-beta-D-apiofuranosyl-beta-D-glucoside 20V, Positive-QTOF	splash10-0006-9731000000-6187752bda7ff6978965	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl 6-O-beta-D-apiofuranosyl-beta-D-glucoside 40V, Positive-QTOF	splash10-0006-9410000000-dcaffc8c88abfc7aec66	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl 6-O-beta-D-apiofuranosyl-beta-D-glucoside 10V, Negative-QTOF	splash10-0ue9-2967500000-678bb2f2fe2b55815a17	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl 6-O-beta-D-apiofuranosyl-beta-D-glucoside 20V, Negative-QTOF	splash10-0fsj-2933000000-dcff9b26f64c8a0ad577	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl 6-O-beta-D-apiofuranosyl-beta-D-glucoside 40V, Negative-QTOF	splash10-0a5a-6900000000-00622906730fc950da78	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl 6-O-beta-D-apiofuranosyl-beta-D-glucoside 10V, Positive-QTOF	splash10-0udl-9855700000-1c0b40a29e89fce40276	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl 6-O-beta-D-apiofuranosyl-beta-D-glucoside 20V, Positive-QTOF	splash10-0006-9213000000-1a94f418ea8972c69324	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl 6-O-beta-D-apiofuranosyl-beta-D-glucoside 40V, Positive-QTOF	splash10-0006-9300000000-763823651d68529742a4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl 6-O-beta-D-apiofuranosyl-beta-D-glucoside 10V, Negative-QTOF	splash10-0udi-2254900000-635cd8e1649a00e78845	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl 6-O-beta-D-apiofuranosyl-beta-D-glucoside 20V, Negative-QTOF	splash10-0m29-8986100000-c2f32714953ddbdef7b6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl 6-O-beta-D-apiofuranosyl-beta-D-glucoside 40V, Negative-QTOF	splash10-0k96-9400000000-02e029e1d7362c50aea5	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

FDB007539

KNApSAcK ID

Not Available

Chemspider ID

22913850

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 Benzyl 6-O-beta-D-apiofuranosyl-beta-D-glucoside (HMDB0303056)

MOL for HMDB0303056 (Benzyl 6-O-beta-D-apiofuranosyl-beta-D-glucoside)

3D MOL for HMDB0303056 (Benzyl 6-O-beta-D-apiofuranosyl-beta-D-glucoside)

3D SDF for HMDB0303056 (Benzyl 6-O-beta-D-apiofuranosyl-beta-D-glucoside)

3D-SDF for HMDB0303056 (Benzyl 6-O-beta-D-apiofuranosyl-beta-D-glucoside)

PDB for HMDB0303056 (Benzyl 6-O-beta-D-apiofuranosyl-beta-D-glucoside)

3D PDB for HMDB0303056 (Benzyl 6-O-beta-D-apiofuranosyl-beta-D-glucoside)

SMILES for HMDB0303056 (Benzyl 6-O-beta-D-apiofuranosyl-beta-D-glucoside)

INCHI for HMDB0303056 (Benzyl 6-O-beta-D-apiofuranosyl-beta-D-glucoside)

Structure for HMDB0303056 (Benzyl 6-O-beta-D-apiofuranosyl-beta-D-glucoside)

3D Structure for HMDB0303056 (Benzyl 6-O-beta-D-apiofuranosyl-beta-D-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra