Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:58:39 UTC

Update Date

2021-09-23 22:58:39 UTC

HMDB ID

HMDB0303058

Secondary Accession Numbers

None

Metabolite Identification

Common Name

beta-Phenylethanol beta-D-rutinoside

Description

Beta-phenylethanol 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. Beta-phenylethanol beta-d-rutinoside is soluble (in water) and a very weakly acidic compound (based on its pKa). Beta-phenylethanol beta-d-rutinoside can be found in common grape, which makes beta-phenylethanol 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          

 30 32  0  0  0  0            999 V2000
    2.5929    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1639    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2663    1.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9808    0.8839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9808    0.0589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2663   -0.3536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5518    0.0589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5518    0.8839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8374    1.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374   -0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6952    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6952   -0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2663   -1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940    1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084    1.2964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4084    0.4714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6940    0.0589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9795    0.4714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9795    1.2964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2650    1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229    0.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940   -0.7661    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  8  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  6  0  0  0
 12 11  1  0  0  0  0
 11 18  1  1  0  0  0
 12 13  1  0  0  0  0
 12 19  1  6  0  0  0
 13 14  1  0  0  0  0
 13 16  1  6  0  0  0
 14 15  1  1  0  0  0
 28 15  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  1  0  0  0
 23 22  1  0  0  0  0
 22 29  1  6  0  0  0
 23 24  1  0  0  0  0
 23 30  1  1  0  0  0
 24 25  1  0  0  0  0
 24 27  1  6  0  0  0
 25 26  1  1  0  0  0
M  END

HMDB0303058
     RDKit          3D
beta-Phenylethanol beta-D-rutinoside
 60 62  0  0  0  0  0  0  0  0999 V2000
   -4.7753    2.0912    1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1274    0.6341    1.7224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0043   -0.1359    1.5144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549    0.1675    0.3180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3081   -0.7337    0.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1228   -0.0101    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065   -1.0049    0.0316 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2509   -0.3905   -0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1577   -1.3144   -0.5317 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4636   -0.9095   -0.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0672   -0.7442   -1.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4972   -0.3010   -1.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6280    0.9826   -0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7746    1.0436    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8952    2.2341    1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8750    3.4380    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7260    3.3556   -0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6027    2.1549   -1.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450   -2.6604    0.1018 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1444   -3.4818   -0.6871 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626   -2.5462    1.4600 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0410   -1.7591    2.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962   -1.9477    1.2212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0113   -2.9507    0.9562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2578   -0.0129   -0.8772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5997    0.5177   -1.9852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6149    0.5754   -0.7022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6845    1.9186   -1.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1439    0.2981    0.6708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3695   -1.0892    0.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9501    2.2066    2.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6369    2.7079    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4178    2.5030    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5429    0.3601    2.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294    1.1870    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1516    0.7246   -0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907    0.5363    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461   -1.5421   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934   -1.4141   -1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5136    0.0785   -2.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0472   -1.6624   -2.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8954   -0.1674   -2.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1016   -1.0637   -0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7984    0.1307    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0110    2.2837    2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9717    4.3741    1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7058    4.2876   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4861    2.1472   -2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9135   -3.1758    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5974   -4.3343   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244   -3.5514    1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128   -0.8799    2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876   -1.4096    2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2260   -2.9276   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3635   -1.1118   -1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2422    0.7466   -2.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3007    0.0391   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6490    2.1015   -1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1292    0.7872    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4758   -1.3811    1.6910 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  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  9 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  4 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29  2  1  0
 23  7  1  0
 18 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  1
  4 35  1  1
  6 36  1  0
  6 37  1  0
  7 38  1  6
  9 39  1  6
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  1
 20 50  1  0
 21 51  1  1
 22 52  1  0
 23 53  1  1
 24 54  1  0
 25 55  1  6
 26 56  1  0
 27 57  1  6
 28 58  1  0
 29 59  1  1
 30 60  1  0
M  END


  Mrv0541 02241212592D          

 30 32  0  0  0  0            999 V2000
    2.5929    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1639    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2663    1.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9808    0.8839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9808    0.0589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2663   -0.3536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5518    0.0589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5518    0.8839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8374    1.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374   -0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6952    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6952   -0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2663   -1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940    1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084    1.2964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4084    0.4714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6940    0.0589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9795    0.4714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9795    1.2964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2650    1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229    0.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940   -0.7661    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  8  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  6  0  0  0
 12 11  1  0  0  0  0
 11 18  1  1  0  0  0
 12 13  1  0  0  0  0
 12 19  1  6  0  0  0
 13 14  1  0  0  0  0
 13 16  1  6  0  0  0
 14 15  1  1  0  0  0
 28 15  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  1  0  0  0
 23 22  1  0  0  0  0
 22 29  1  6  0  0  0
 23 24  1  0  0  0  0
 23 30  1  1  0  0  0
 24 25  1  0  0  0  0
 24 27  1  6  0  0  0
 25 26  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0303058

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCC3=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/C20H30O10/c1-10-13(21)15(23)17(25)20(29-10)28-9-12-14(22)16(24)18(26)19(30-12)27-8-7-11-5-3-2-4-6-11/h2-6,10,12-26H,7-9H2,1H3/t10-,12+,13-,14+,15+,16-,17+,18+,19+,20+/m0/s1

> <INCHI_KEY>
OKUGUNDXBGUFPA-OCGSKHJZSA-N

> <FORMULA>
C20H30O10

> <MOLECULAR_WEIGHT>
430.4462

> <EXACT_MASS>
430.18389718

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
43.234145599436374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R,6R)-2-methyl-6-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-1.0002040710000002

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.444506439194608

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.91762416800129

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
158.3

> <JCHEM_REFRACTIVITY>
100.91179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6R)-2-methyl-6-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303058
     RDKit          3D
beta-Phenylethanol beta-D-rutinoside
 60 62  0  0  0  0  0  0  0  0999 V2000
   -4.7753    2.0912    1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1274    0.6341    1.7224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0043   -0.1359    1.5144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549    0.1675    0.3180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3081   -0.7337    0.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1228   -0.0101    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065   -1.0049    0.0316 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2509   -0.3905   -0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1577   -1.3144   -0.5317 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4636   -0.9095   -0.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0672   -0.7442   -1.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4972   -0.3010   -1.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6280    0.9826   -0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7746    1.0436    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8952    2.2341    1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8750    3.4380    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7260    3.3556   -0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6027    2.1549   -1.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450   -2.6604    0.1018 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1444   -3.4818   -0.6871 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626   -2.5462    1.4600 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0410   -1.7591    2.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962   -1.9477    1.2212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0113   -2.9507    0.9562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2578   -0.0129   -0.8772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5997    0.5177   -1.9852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6149    0.5754   -0.7022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6845    1.9186   -1.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1439    0.2981    0.6708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3695   -1.0892    0.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9501    2.2066    2.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6369    2.7079    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4178    2.5030    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5429    0.3601    2.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294    1.1870    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1516    0.7246   -0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907    0.5363    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461   -1.5421   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934   -1.4141   -1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5136    0.0785   -2.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0472   -1.6624   -2.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8954   -0.1674   -2.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1016   -1.0637   -0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7984    0.1307    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0110    2.2837    2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9717    4.3741    1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7058    4.2876   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4861    2.1472   -2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9135   -3.1758    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5974   -4.3343   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244   -3.5514    1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128   -0.8799    2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876   -1.4096    2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2260   -2.9276   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3635   -1.1118   -1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2422    0.7466   -2.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3007    0.0391   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6490    2.1015   -1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1292    0.7872    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4758   -1.3811    1.6910 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  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  9 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  4 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29  2  1  0
 23  7  1  0
 18 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  1
  4 35  1  1
  6 36  1  0
  6 37  1  0
  7 38  1  6
  9 39  1  6
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  1
 20 50  1  0
 21 51  1  1
 22 52  1  0
 23 53  1  1
 24 54  1  0
 25 55  1  6
 26 56  1  0
 27 57  1  6
 28 58  1  0
 29 59  1  1
 30 60  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       4.840   3.190   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.506   2.420   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.506   0.880   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.840   0.110   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.174   0.880   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.174   2.420   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.173   3.190   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.839   2.420   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -9.830   2.420   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -11.164   1.650   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.164   0.110   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.830  -0.660   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.497   0.110   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.497   1.650   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -7.163   2.420   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -7.163  -0.660   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -12.498   2.420   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -12.498  -0.660   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -9.830  -2.200   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.162   3.190   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.496   2.420   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.496   0.880   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.162   0.110   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.828   0.880   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.828   2.420   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.495   3.190   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.495   0.110   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.829   3.190   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.829   0.110   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.162  -1.430   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    8                                                       
CONECT    8    7   26                                                       
CONECT    9   10   14                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14   16                                                  
CONECT   14    9   13   15                                                  
CONECT   15   14   28                                                       
CONECT   16   13                                                            
CONECT   17   10                                                            
CONECT   18   11                                                            
CONECT   19   12                                                            
CONECT   20   21   25                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25   27                                                  
CONECT   25   20   24   26                                                  
CONECT   26    8   25                                                       
CONECT   27   24                                                            
CONECT   28   15   21                                                       
CONECT   29   22                                                            
CONECT   30   23                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0303058
HETATM    1  C1  UNL     1      -4.775   2.091   1.767  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.127   0.634   1.722  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.004  -0.136   1.514  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.355   0.167   0.318  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.308  -0.734   0.196  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.123  -0.010   0.164  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.007  -1.005   0.032  1.00  0.00           C  
HETATM    8  O3  UNL     1       1.251  -0.391  -0.011  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.158  -1.314  -0.532  1.00  0.00           C  
HETATM   10  O4  UNL     1       3.464  -0.909  -0.403  1.00  0.00           O  
HETATM   11  C7  UNL     1       4.067  -0.744  -1.652  1.00  0.00           C  
HETATM   12  C8  UNL     1       5.497  -0.301  -1.521  1.00  0.00           C  
HETATM   13  C9  UNL     1       5.628   0.983  -0.814  1.00  0.00           C  
HETATM   14  C10 UNL     1       5.775   1.044   0.543  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.895   2.234   1.192  1.00  0.00           C  
HETATM   16  C12 UNL     1       5.875   3.438   0.508  1.00  0.00           C  
HETATM   17  C13 UNL     1       5.726   3.356  -0.862  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.603   2.155  -1.533  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.945  -2.660   0.102  1.00  0.00           C  
HETATM   20  O5  UNL     1       1.144  -3.482  -0.687  1.00  0.00           O  
HETATM   21  C16 UNL     1       1.263  -2.546   1.460  1.00  0.00           C  
HETATM   22  O6  UNL     1       2.041  -1.759   2.280  1.00  0.00           O  
HETATM   23  C17 UNL     1      -0.096  -1.948   1.221  1.00  0.00           C  
HETATM   24  O7  UNL     1      -1.011  -2.951   0.956  1.00  0.00           O  
HETATM   25  C18 UNL     1      -4.258  -0.013  -0.877  1.00  0.00           C  
HETATM   26  O8  UNL     1      -3.600   0.518  -1.985  1.00  0.00           O  
HETATM   27  C19 UNL     1      -5.615   0.575  -0.702  1.00  0.00           C  
HETATM   28  O9  UNL     1      -5.685   1.919  -1.060  1.00  0.00           O  
HETATM   29  C20 UNL     1      -6.144   0.298   0.671  1.00  0.00           C  
HETATM   30  O10 UNL     1      -6.369  -1.089   0.752  1.00  0.00           O  
HETATM   31  H1  UNL     1      -3.950   2.207   2.507  1.00  0.00           H  
HETATM   32  H2  UNL     1      -5.637   2.708   2.095  1.00  0.00           H  
HETATM   33  H3  UNL     1      -4.418   2.503   0.816  1.00  0.00           H  
HETATM   34  H4  UNL     1      -5.543   0.360   2.709  1.00  0.00           H  
HETATM   35  H5  UNL     1      -2.929   1.187   0.353  1.00  0.00           H  
HETATM   36  H6  UNL     1      -1.152   0.725  -0.663  1.00  0.00           H  
HETATM   37  H7  UNL     1      -0.991   0.536   1.122  1.00  0.00           H  
HETATM   38  H8  UNL     1      -0.146  -1.542  -0.920  1.00  0.00           H  
HETATM   39  H9  UNL     1       1.893  -1.414  -1.622  1.00  0.00           H  
HETATM   40  H10 UNL     1       3.514   0.079  -2.163  1.00  0.00           H  
HETATM   41  H11 UNL     1       4.047  -1.662  -2.261  1.00  0.00           H  
HETATM   42  H12 UNL     1       5.895  -0.167  -2.549  1.00  0.00           H  
HETATM   43  H13 UNL     1       6.102  -1.064  -0.972  1.00  0.00           H  
HETATM   44  H14 UNL     1       5.798   0.131   1.141  1.00  0.00           H  
HETATM   45  H15 UNL     1       6.011   2.284   2.263  1.00  0.00           H  
HETATM   46  H16 UNL     1       5.972   4.374   1.036  1.00  0.00           H  
HETATM   47  H17 UNL     1       5.706   4.288  -1.435  1.00  0.00           H  
HETATM   48  H18 UNL     1       5.486   2.147  -2.628  1.00  0.00           H  
HETATM   49  H19 UNL     1       2.913  -3.176   0.278  1.00  0.00           H  
HETATM   50  H20 UNL     1       1.597  -4.334  -0.877  1.00  0.00           H  
HETATM   51  H21 UNL     1       1.124  -3.551   1.867  1.00  0.00           H  
HETATM   52  H22 UNL     1       1.613  -0.880   2.455  1.00  0.00           H  
HETATM   53  H23 UNL     1      -0.388  -1.410   2.143  1.00  0.00           H  
HETATM   54  H24 UNL     1      -1.226  -2.928  -0.002  1.00  0.00           H  
HETATM   55  H25 UNL     1      -4.363  -1.112  -1.037  1.00  0.00           H  
HETATM   56  H26 UNL     1      -4.242   0.747  -2.705  1.00  0.00           H  
HETATM   57  H27 UNL     1      -6.301   0.039  -1.422  1.00  0.00           H  
HETATM   58  H28 UNL     1      -6.649   2.101  -1.246  1.00  0.00           H  
HETATM   59  H29 UNL     1      -7.129   0.787   0.837  1.00  0.00           H  
HETATM   60  H30 UNL     1      -6.476  -1.381   1.691  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   29   34
CONECT    3    4
CONECT    4    5   25   35
CONECT    5    6
CONECT    6    7   36   37
CONECT    7    8   23   38
CONECT    8    9
CONECT    9   10   19   39
CONECT   10   11
CONECT   11   12   40   41
CONECT   12   13   42   43
CONECT   13   14   14   18
CONECT   14   15   44
CONECT   15   16   16   45
CONECT   16   17   46
CONECT   17   18   18   47
CONECT   18   48
CONECT   19   20   21   49
CONECT   20   50
CONECT   21   22   23   51
CONECT   22   52
CONECT   23   24   53
CONECT   24   54
CONECT   25   26   27   55
CONECT   26   56
CONECT   27   28   29   57
CONECT   28   58
CONECT   29   30   59
CONECT   30   60
END

HMDB0303058
     RDKit          3D
beta-Phenylethanol beta-D-rutinoside
 60 62  0  0  0  0  0  0  0  0999 V2000
   -4.7753    2.0912    1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1274    0.6341    1.7224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0043   -0.1359    1.5144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549    0.1675    0.3180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3081   -0.7337    0.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1228   -0.0101    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065   -1.0049    0.0316 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2509   -0.3905   -0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1577   -1.3144   -0.5317 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4636   -0.9095   -0.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0672   -0.7442   -1.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4972   -0.3010   -1.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6280    0.9826   -0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7746    1.0436    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8952    2.2341    1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8750    3.4380    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7260    3.3556   -0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6027    2.1549   -1.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450   -2.6604    0.1018 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1444   -3.4818   -0.6871 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626   -2.5462    1.4600 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0410   -1.7591    2.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962   -1.9477    1.2212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0113   -2.9507    0.9562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2578   -0.0129   -0.8772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5997    0.5177   -1.9852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6149    0.5754   -0.7022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6845    1.9186   -1.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1439    0.2981    0.6708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3695   -1.0892    0.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9501    2.2066    2.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6369    2.7079    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4178    2.5030    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5429    0.3601    2.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294    1.1870    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1516    0.7246   -0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907    0.5363    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461   -1.5421   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934   -1.4141   -1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5136    0.0785   -2.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0472   -1.6624   -2.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8954   -0.1674   -2.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1016   -1.0637   -0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7984    0.1307    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0110    2.2837    2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9717    4.3741    1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7058    4.2876   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4861    2.1472   -2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9135   -3.1758    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5974   -4.3343   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244   -3.5514    1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128   -0.8799    2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876   -1.4096    2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2260   -2.9276   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3635   -1.1118   -1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2422    0.7466   -2.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3007    0.0391   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6490    2.1015   -1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1292    0.7872    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4758   -1.3811    1.6910 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  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  9 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  4 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29  2  1  0
 23  7  1  0
 18 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  1
  4 35  1  1
  6 36  1  0
  6 37  1  0
  7 38  1  6
  9 39  1  6
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  1
 20 50  1  0
 21 51  1  1
 22 52  1  0
 23 53  1  1
 24 54  1  0
 25 55  1  6
 26 56  1  0
 27 57  1  6
 28 58  1  0
 29 59  1  1
 30 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
b-Phenylethanol b-D-rutinoside	Generator
Β-phenylethanol β-D-rutinoside	Generator

Chemical Formula

C₂₀H₃₀O₁₀

Average Molecular Weight

430.4462

Monoisotopic Molecular Weight

430.18389718

IUPAC Name

(2S,3R,4R,5R,6R)-2-methyl-6-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy}oxane-3,4,5-triol

Traditional Name

(2S,3R,4R,5R,6R)-2-methyl-6-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy}oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCC3=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/C20H30O10/c1-10-13(21)15(23)17(25)20(29-10)28-9-12-14(22)16(24)18(26)19(30-12)27-8-7-11-5-3-2-4-6-11/h2-6,10,12-26H,7-9H2,1H3/t10-,12+,13-,14+,15+,16-,17+,18+,19+,20+/m0/s1

InChI Key

OKUGUNDXBGUFPA-OCGSKHJZSA-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

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	-0.73	ALOGPS
logP	-1	ChemAxon
logS	-1.5	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	7	ChemAxon
Refractivity	100.91 m³·mol⁻¹	ChemAxon
Polarizability	43.23 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]+	203.067	32859911
AllCCS	[M+H-H2O]+	200.896	32859911
AllCCS	[M+Na]+	205.624	32859911
AllCCS	[M+NH4]+	205.057	32859911
AllCCS	[M-H]-	194.392	32859911
AllCCS	[M+Na-2H]-	195.164	32859911
AllCCS	[M+HCOO]-	196.157	32859911
DeepCCS	[M+H]+	199.025	30932474
DeepCCS	[M-H]-	196.915	30932474
DeepCCS	[M-2H]-	230.16	30932474
DeepCCS	[M+Na]+	205.009	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 - beta-Phenylethanol beta-D-rutinoside 10V, Positive-QTOF	splash10-06si-0521900000-28fc8a7b5d078f196d59	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Phenylethanol beta-D-rutinoside 20V, Positive-QTOF	splash10-0ab9-0920000000-df55b01a78cd1dcce2c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Phenylethanol beta-D-rutinoside 40V, Positive-QTOF	splash10-0a4i-3911000000-7e6e3b40264fc03ebe9d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Phenylethanol beta-D-rutinoside 10V, Negative-QTOF	splash10-01t9-6943800000-d8f8b2d46ec1997a41a1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Phenylethanol beta-D-rutinoside 20V, Negative-QTOF	splash10-08fs-4923100000-63c8800b6e135f3336b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Phenylethanol beta-D-rutinoside 40V, Negative-QTOF	splash10-05fu-9620000000-4fedb0eb089840d44363	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Phenylethanol beta-D-rutinoside 10V, Positive-QTOF	splash10-0ab9-0920200000-12ad5b1aa7a93d01a8eb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Phenylethanol beta-D-rutinoside 20V, Positive-QTOF	splash10-0aor-1921000000-317340dca351b12f8752	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Phenylethanol beta-D-rutinoside 40V, Positive-QTOF	splash10-0a4i-6910000000-4e56d46f664b362a16c4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Phenylethanol beta-D-rutinoside 10V, Negative-QTOF	splash10-004i-0216900000-10ddb1ed0882ed287c6a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Phenylethanol beta-D-rutinoside 20V, Negative-QTOF	splash10-006x-9457100000-67df58a256f6e72dd30e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Phenylethanol beta-D-rutinoside 40V, Negative-QTOF	splash10-052f-9401000000-bf905a6667148bac695f	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

FDB007546

KNApSAcK ID

Not Available

Chemspider ID

9341398

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 beta-Phenylethanol beta-D-rutinoside (HMDB0303058)

MOL for HMDB0303058 (beta-Phenylethanol beta-D-rutinoside)

3D MOL for HMDB0303058 (beta-Phenylethanol beta-D-rutinoside)

3D SDF for HMDB0303058 (beta-Phenylethanol beta-D-rutinoside)

3D-SDF for HMDB0303058 (beta-Phenylethanol beta-D-rutinoside)

PDB for HMDB0303058 (beta-Phenylethanol beta-D-rutinoside)

3D PDB for HMDB0303058 (beta-Phenylethanol beta-D-rutinoside)

SMILES for HMDB0303058 (beta-Phenylethanol beta-D-rutinoside)

INCHI for HMDB0303058 (beta-Phenylethanol beta-D-rutinoside)

Structure for HMDB0303058 (beta-Phenylethanol beta-D-rutinoside)

3D Structure for HMDB0303058 (beta-Phenylethanol beta-D-rutinoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra