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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 23:55:42 UTC

Update Date

2021-09-23 23:55:42 UTC

HMDB ID

HMDB0303169

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Astringin

Description

Astringin is a member of the class of compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. Astringin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Astringin can be found in grape wine, which makes astringin a potential biomarker for the consumption of this food product. Astringin is a stilbenoid, the 3-beta-D-glucoside of piceatannol. It can be found in the bark of Picea sitchensis or Picea abies (Norway spruce) .

Structure

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


  Mrv0541 02241220222D          

 29 31  0  0  0  0            999 V2000
   -0.7136    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0303169
     RDKit          3D
Astringin
 51 53  0  0  0  0  0  0  0  0999 V2000
   -2.9462   -3.1757   -0.8416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032   -2.7444   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1141   -1.2715   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1996   -1.0265    0.9069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7195    0.2901    0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486    0.2266   -0.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6956    0.4810   -0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231    0.3859   -1.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    0.6234   -2.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    0.5412   -3.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990    0.9653   -1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202    1.0741    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050    1.3259    1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078    0.9585    1.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3877    0.1678    0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237   -0.8261    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893   -1.4695   -0.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3032   -1.1154   -0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2361   -1.7629   -1.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6866   -0.1243    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0275    0.2230    0.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7453    0.4992    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1418    0.8177    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9110    1.2349    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6854    2.3383    1.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1749    0.5698    1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2320    1.4285    0.7772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4494   -0.7307    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3022   -0.5378   -0.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033   -2.6403   -1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6105   -3.2881    0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8690   -2.8392   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8547   -0.6922   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414    0.5525    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651    0.1205   -2.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    1.4107   -3.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351    1.2008   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805    1.9370    2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877    1.3236    2.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916   -1.2072   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   -2.2557   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166   -1.5600   -1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3169    0.9548    0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.2836    1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451    0.9074    1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427    1.6014   -0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129    2.4133    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1080    0.4367    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9486    2.2522    0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8866   -1.4452    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9445    0.1666   -0.5329 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  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  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
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 12 23  2  0
  5 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  3  1  0
 23  7  1  0
 22 15  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  5 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
M  END


  Mrv0541 02241220222D          

 29 31  0  0  0  0            999 V2000
   -0.7136    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303169

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC(\C=C/C3=CC=C(O)C(O)=C3)=CC(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h1-8,16-27H,9H2/b2-1-

> <INCHI_KEY>
PERPNFLGJXUDDW-UPHRSURJSA-N

> <FORMULA>
C20H22O9

> <MOLECULAR_WEIGHT>
406.3833

> <EXACT_MASS>
406.126382302

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
40.24520172192237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{3-[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.8307574713333334

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.596045100158229

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.992320995310708

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343730565

> <JCHEM_POLAR_SURFACE_AREA>
160.07

> <JCHEM_REFRACTIVITY>
101.58079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3-[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303169
     RDKit          3D
Astringin
 51 53  0  0  0  0  0  0  0  0999 V2000
   -2.9462   -3.1757   -0.8416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032   -2.7444   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1141   -1.2715   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1996   -1.0265    0.9069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7195    0.2901    0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486    0.2266   -0.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6956    0.4810   -0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231    0.3859   -1.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    0.6234   -2.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    0.5412   -3.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990    0.9653   -1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202    1.0741    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050    1.3259    1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078    0.9585    1.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3877    0.1678    0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237   -0.8261    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893   -1.4695   -0.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3032   -1.1154   -0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2361   -1.7629   -1.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6866   -0.1243    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0275    0.2230    0.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7453    0.4992    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1418    0.8177    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9110    1.2349    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6854    2.3383    1.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1749    0.5698    1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2320    1.4285    0.7772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4494   -0.7307    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3022   -0.5378   -0.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033   -2.6403   -1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6105   -3.2881    0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8690   -2.8392   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8547   -0.6922   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414    0.5525    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651    0.1205   -2.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    1.4107   -3.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351    1.2008   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805    1.9370    2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877    1.3236    2.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916   -1.2072   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   -2.2557   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166   -1.5600   -1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3169    0.9548    0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.2836    1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451    0.9074    1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427    1.6014   -0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129    2.4133    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1080    0.4367    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9486    2.2522    0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8866   -1.4452    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9445    0.1666   -0.5329 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  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  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
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 12 23  2  0
  5 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  3  1  0
 23  7  1  0
 22 15  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  5 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  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  O   UNK     0      -1.332   1.925   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000   2.695   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000   4.235   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.335   5.005   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.335   6.545   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.669   7.315   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.335   0.385   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.335   1.925   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.669   2.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.669   4.235   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001   5.005   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.332  -2.695   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -1.925   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.335  -2.695   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.000  -0.385   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.332   0.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -0.385   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -1.925   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  -2.695   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001  -4.235   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  -5.005   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -6.545   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.332  -7.315   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -6.545   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.335  -7.315   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.332  -4.235   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  -5.005   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.335  -4.235   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001   1.925   0.000  0.00  0.00           O+0
CONECT    1    2   16                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    2    7    9                                                  
CONECT    9    8   10   29                                                  
CONECT   10    4    9   11                                                  
CONECT   11   10                                                            
CONECT   12   13   18                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16    1   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   12   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24                                                            
CONECT   26   21   27                                                       
CONECT   27   24   26   28                                                  
CONECT   28   27                                                            
CONECT   29    9                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0303169
HETATM    1  O1  UNL     1      -2.946  -3.176  -0.842  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.203  -2.744  -0.448  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.114  -1.272  -0.125  1.00  0.00           C  
HETATM    4  O2  UNL     1      -3.200  -1.026   0.907  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.720   0.290   0.662  1.00  0.00           C  
HETATM    6  O3  UNL     1      -2.049   0.227  -0.555  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.696   0.481  -0.679  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.123   0.386  -1.967  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.208   0.623  -2.172  1.00  0.00           C  
HETATM   10  O4  UNL     1       1.811   0.541  -3.419  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.999   0.965  -1.072  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.520   1.074   0.198  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.305   1.326   1.390  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.508   0.959   1.674  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.388   0.168   0.887  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.024  -0.826   0.041  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.989  -1.469  -0.752  1.00  0.00           C  
HETATM   18  C14 UNL     1       6.303  -1.115  -0.688  1.00  0.00           C  
HETATM   19  O5  UNL     1       7.236  -1.763  -1.478  1.00  0.00           O  
HETATM   20  C15 UNL     1       6.687  -0.124   0.156  1.00  0.00           C  
HETATM   21  O6  UNL     1       8.028   0.223   0.209  1.00  0.00           O  
HETATM   22  C16 UNL     1       5.745   0.499   0.923  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.142   0.818   0.338  1.00  0.00           C  
HETATM   24  C18 UNL     1      -3.911   1.235   0.597  1.00  0.00           C  
HETATM   25  O7  UNL     1      -3.685   2.338   1.417  1.00  0.00           O  
HETATM   26  C19 UNL     1      -5.175   0.570   1.068  1.00  0.00           C  
HETATM   27  O8  UNL     1      -6.232   1.429   0.777  1.00  0.00           O  
HETATM   28  C20 UNL     1      -5.449  -0.731   0.352  1.00  0.00           C  
HETATM   29  O9  UNL     1      -6.302  -0.538  -0.751  1.00  0.00           O  
HETATM   30  H1  UNL     1      -2.703  -2.640  -1.654  1.00  0.00           H  
HETATM   31  H2  UNL     1      -4.610  -3.288   0.405  1.00  0.00           H  
HETATM   32  H3  UNL     1      -4.869  -2.839  -1.333  1.00  0.00           H  
HETATM   33  H4  UNL     1      -3.855  -0.692  -1.037  1.00  0.00           H  
HETATM   34  H5  UNL     1      -2.141   0.552   1.544  1.00  0.00           H  
HETATM   35  H6  UNL     1      -0.765   0.121  -2.784  1.00  0.00           H  
HETATM   36  H7  UNL     1       1.820   1.411  -3.963  1.00  0.00           H  
HETATM   37  H8  UNL     1       3.035   1.201  -1.280  1.00  0.00           H  
HETATM   38  H9  UNL     1       1.781   1.937   2.189  1.00  0.00           H  
HETATM   39  H10 UNL     1       3.888   1.324   2.683  1.00  0.00           H  
HETATM   40  H11 UNL     1       2.992  -1.207  -0.028  1.00  0.00           H  
HETATM   41  H12 UNL     1       4.649  -2.256  -1.414  1.00  0.00           H  
HETATM   42  H13 UNL     1       8.217  -1.560  -1.487  1.00  0.00           H  
HETATM   43  H14 UNL     1       8.317   0.955   0.831  1.00  0.00           H  
HETATM   44  H15 UNL     1       6.047   1.284   1.592  1.00  0.00           H  
HETATM   45  H16 UNL     1      -0.245   0.907   1.358  1.00  0.00           H  
HETATM   46  H17 UNL     1      -4.043   1.601  -0.432  1.00  0.00           H  
HETATM   47  H18 UNL     1      -2.713   2.413   1.613  1.00  0.00           H  
HETATM   48  H19 UNL     1      -5.108   0.437   2.167  1.00  0.00           H  
HETATM   49  H20 UNL     1      -5.949   2.252   0.333  1.00  0.00           H  
HETATM   50  H21 UNL     1      -5.887  -1.445   1.060  1.00  0.00           H  
HETATM   51  H22 UNL     1      -6.945   0.167  -0.533  1.00  0.00           H  
CONECT    1    2   30
CONECT    2    3   31   32
CONECT    3    4   28   33
CONECT    4    5
CONECT    5    6   24   34
CONECT    6    7
CONECT    7    8    8   23
CONECT    8    9   35
CONECT    9   10   11   11
CONECT   10   36
CONECT   11   12   37
CONECT   12   13   23   23
CONECT   13   14   14   38
CONECT   14   15   39
CONECT   15   16   16   22
CONECT   16   17   40
CONECT   17   18   18   41
CONECT   18   19   20
CONECT   19   42
CONECT   20   21   22   22
CONECT   21   43
CONECT   22   44
CONECT   23   45
CONECT   24   25   26   46
CONECT   25   47
CONECT   26   27   28   48
CONECT   27   49
CONECT   28   29   50
CONECT   29   51
END

HMDB0303169
     RDKit          3D
Astringin
 51 53  0  0  0  0  0  0  0  0999 V2000
   -2.9462   -3.1757   -0.8416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032   -2.7444   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1141   -1.2715   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1996   -1.0265    0.9069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7195    0.2901    0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486    0.2266   -0.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6956    0.4810   -0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231    0.3859   -1.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    0.6234   -2.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    0.5412   -3.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990    0.9653   -1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202    1.0741    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050    1.3259    1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078    0.9585    1.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3877    0.1678    0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237   -0.8261    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893   -1.4695   -0.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3032   -1.1154   -0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2361   -1.7629   -1.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6866   -0.1243    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0275    0.2230    0.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7453    0.4992    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1418    0.8177    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9110    1.2349    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6854    2.3383    1.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1749    0.5698    1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2320    1.4285    0.7772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4494   -0.7307    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3022   -0.5378   -0.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033   -2.6403   -1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6105   -3.2881    0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8690   -2.8392   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8547   -0.6922   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414    0.5525    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651    0.1205   -2.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    1.4107   -3.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351    1.2008   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805    1.9370    2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877    1.3236    2.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916   -1.2072   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   -2.2557   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166   -1.5600   -1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3169    0.9548    0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.2836    1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451    0.9074    1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427    1.6014   -0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129    2.4133    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1080    0.4367    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9486    2.2522    0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8866   -1.4452    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9445    0.1666   -0.5329 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  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  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
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 12 23  2  0
  5 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  3  1  0
 23  7  1  0
 22 15  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  5 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂O₉

Average Molecular Weight

406.3833

Monoisotopic Molecular Weight

406.126382302

IUPAC Name

2-{3-[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{3-[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC(\C=C/C3=CC=C(O)C(O)=C3)=CC(O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h1-8,16-27H,9H2/b2-1-

InChI Key

PERPNFLGJXUDDW-UPHRSURJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Stilbene glycosides

Direct Parent

Stilbene glycosides

Alternative Parents

Substituents

Stilbene glycoside
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Phenoxy compound
Phenol ether
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Oxane
Monosaccharide
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Primary alcohol
Organic oxygen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303169)

Food

Beverage

Fermented beverage

Grape wine (FooDB: FOOD00612)

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	0.44	ALOGPS
logP	0.83	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	8.99	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	160.07 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	101.58 m³·mol⁻¹	ChemAxon
Polarizability	40.25 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	196.698	32859911
AllCCS	[M+H-H2O]+	194.061	32859911
AllCCS	[M+Na]+	199.821	32859911
AllCCS	[M+NH4]+	199.126	32859911
AllCCS	[M-H]-	191.998	32859911
AllCCS	[M+Na-2H]-	192.342	32859911
AllCCS	[M+HCOO]-	192.87	32859911
DeepCCS	[M+H]+	193.315	30932474
DeepCCS	[M-H]-	190.957	30932474
DeepCCS	[M-2H]-	224.776	30932474
DeepCCS	[M+Na]+	199.899	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.2586 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.01 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1513.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	176.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	101.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	142.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	63.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	387.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	412.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	150.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	700.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	351.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1196.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	235.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	266.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	378.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	220.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	187.6 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Astringin,4TMS,isomer #26	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3820.6	Semi standard non polar	33892256
Astringin,4TMS,isomer #26	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3715.7	Standard non polar	33892256
Astringin,4TMS,isomer #26	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4588.3	Standard polar	33892256
Astringin,5TMS,isomer #18	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3817.4	Semi standard non polar	33892256
Astringin,5TMS,isomer #18	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3737.5	Standard non polar	33892256
Astringin,5TMS,isomer #18	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4377.6	Standard polar	33892256
Astringin,5TMS,isomer #19	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3766.9	Semi standard non polar	33892256
Astringin,5TMS,isomer #19	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3664.6	Standard non polar	33892256
Astringin,5TMS,isomer #19	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4261.7	Standard polar	33892256
Astringin,6TMS,isomer #7	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3789.0	Semi standard non polar	33892256
Astringin,6TMS,isomer #7	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3694.3	Standard non polar	33892256
Astringin,6TMS,isomer #7	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4084.3	Standard polar	33892256
Astringin,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	4800.6	Semi standard non polar	33892256
Astringin,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	4553.6	Standard non polar	33892256
Astringin,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	4730.1	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Astringin 10V, Positive-QTOF	splash10-052b-0192200000-47324738bbf1286d03e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Astringin 20V, Positive-QTOF	splash10-0002-0290000000-c10923f618c680272a58	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Astringin 40V, Positive-QTOF	splash10-054t-2960000000-1cd4da997a84c634304c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Astringin 10V, Negative-QTOF	splash10-0a4l-2283900000-8cfa7ce7735757fa99c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Astringin 20V, Negative-QTOF	splash10-0006-1191000000-85c4864c95b9ef5fc1fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Astringin 40V, Negative-QTOF	splash10-0006-3390000000-6cf74ee3ea731f4818ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Astringin 10V, Positive-QTOF	splash10-052b-0494700000-6bf59c1e51c9ceb658d7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Astringin 20V, Positive-QTOF	splash10-002b-0291000000-9584f0bca314b5c8ab0d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Astringin 40V, Positive-QTOF	splash10-054t-6894000000-d64d43d36205a8ce5a0a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Astringin 10V, Negative-QTOF	splash10-052f-0190700000-fc5019cdfd9c97abbefc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Astringin 20V, Negative-QTOF	splash10-0006-0190000000-320a3f95c94425f411c2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Astringin 40V, Negative-QTOF	splash10-0006-1490000000-90f7f261769ae44908e9	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

FDB008433

KNApSAcK ID

Not Available

Chemspider ID

Not Available

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 Astringin (HMDB0303169)

MOL for HMDB0303169 (Astringin)

3D MOL for HMDB0303169 (Astringin)

3D SDF for HMDB0303169 (Astringin)

3D-SDF for HMDB0303169 (Astringin)

PDB for HMDB0303169 (Astringin)

3D PDB for HMDB0303169 (Astringin)

SMILES for HMDB0303169 (Astringin)

INCHI for HMDB0303169 (Astringin)

Structure for HMDB0303169 (Astringin)

3D Structure for HMDB0303169 (Astringin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra