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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 03:51:21 UTC

Update Date

2021-09-24 03:51:21 UTC

HMDB ID

HMDB0303688

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Prunetinoside

Description

Prunetinoside is a member of the class of compounds known as isoflavonoid o-glycosides. Isoflavonoid o-glycosides are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Prunetinoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Prunetinoside can be found in sour cherry, which makes prunetinoside a potential biomarker for the consumption of this food product.

Structure

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

  Mrv0541 02241214552D          

 32 35  0  0  0  0            999 V2000
   -0.7149    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

HMDB0303688
     RDKit          3D
Prunetinoside
 54 57  0  0  0  0  0  0  0  0999 V2000
   -0.5512    6.0427    0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357    4.7527    0.7497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757    3.6106    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9427    2.3535    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056    1.2125    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949   -0.0533    0.1861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847   -0.5017    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523   -1.2201   -0.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249   -1.6750   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3804   -0.9791   -1.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3781    0.4023   -1.6822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3841   -1.5887    0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3592   -2.6044    0.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684   -1.7330    1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8078   -2.9301    2.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896   -1.5105    1.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5354   -1.0467    2.7029 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414    1.3912   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9392    0.2719   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181   -0.8656   -0.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850    0.4241   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242   -0.7381   -0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0427   -0.7285   -1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7926   -1.8610   -2.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6346   -2.9722   -1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4044   -4.1080   -1.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7219   -2.9585   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663   -1.8455   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7767    1.7117   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570    2.7668   -0.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    2.6140   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754    3.7259    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133    6.2388   -0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339    6.8173    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3947    6.0388    1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0209    2.2449    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6814    0.3164    0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949   -2.7624   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4216   -1.3543   -1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8020   -1.1677   -2.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3134    0.7022   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9633   -0.6361    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7633   -2.6693    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8888   -0.9250    2.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9894   -3.2974    2.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6354   -2.4607    1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192   -0.7010    2.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565    0.1554   -2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5123   -1.8556   -2.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2989   -4.9217   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718   -3.8245    0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416   -1.8339    0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    1.8198   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601    4.7159    0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 21 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32  3  1  0
 16  7  1  0
 31 18  1  0
 28 22  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 23 48  1  0
 24 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 32 54  1  0
M  END

  Mrv0541 02241214552D          

 32 35  0  0  0  0            999 V2000
   -0.7149    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303688

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(=O)C(=COC2=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O10/c1-29-12-6-14-17(18(25)13(9-30-14)10-2-4-11(24)5-3-10)15(7-12)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3

> <INCHI_KEY>
AJAGLPDYKVWJQE-UHFFFAOYSA-N

> <FORMULA>
C22H22O10

> <MOLECULAR_WEIGHT>
446.4041

> <EXACT_MASS>
446.121296924

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
43.57907512920636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxyphenyl)-7-methoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.30469835233333387

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200330680250374

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.957775548524262

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923463095236

> <JCHEM_POLAR_SURFACE_AREA>
155.14

> <JCHEM_REFRACTIVITY>
108.30959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxyphenyl)-7-methoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303688
     RDKit          3D
Prunetinoside
 54 57  0  0  0  0  0  0  0  0999 V2000
   -0.5512    6.0427    0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357    4.7527    0.7497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757    3.6106    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9427    2.3535    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056    1.2125    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949   -0.0533    0.1861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847   -0.5017    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523   -1.2201   -0.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249   -1.6750   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3804   -0.9791   -1.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3781    0.4023   -1.6822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3841   -1.5887    0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3592   -2.6044    0.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684   -1.7330    1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8078   -2.9301    2.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896   -1.5105    1.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5354   -1.0467    2.7029 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414    1.3912   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9392    0.2719   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181   -0.8656   -0.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850    0.4241   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242   -0.7381   -0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0427   -0.7285   -1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7926   -1.8610   -2.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6346   -2.9722   -1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4044   -4.1080   -1.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7219   -2.9585   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663   -1.8455   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7767    1.7117   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570    2.7668   -0.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    2.6140   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754    3.7259    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133    6.2388   -0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339    6.8173    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3947    6.0388    1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0209    2.2449    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6814    0.3164    0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949   -2.7624   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4216   -1.3543   -1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8020   -1.1677   -2.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3134    0.7022   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9633   -0.6361    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7633   -2.6693    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8888   -0.9250    2.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9894   -3.2974    2.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6354   -2.4607    1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192   -0.7010    2.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565    0.1554   -2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5123   -1.8556   -2.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2989   -4.9217   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718   -3.8245    0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416   -1.8339    0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    1.8198   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601    4.7159    0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 21 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32  3  1  0
 16  7  1  0
 31 18  1  0
 28 22  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 23 48  1  0
 24 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 32 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  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.333   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.333   3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.001   5.390   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.335   0.770   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.335  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.335  -3.850   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.001  -3.850   0.000  0.00  0.00           O+0
CONECT    1    2   30                                                       
CONECT    2    1    3    5                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   10   14                                                       
CONECT   16   17                                                            
CONECT   17    6   16   18                                                  
CONECT   18    3   17   19                                                  
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21   20   22   25                                                  
CONECT   22   13   21   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   26                                                       
CONECT   25   21   26   30                                                  
CONECT   26   24   25   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30    1   25   29                                                  
CONECT   31   32                                                            
CONECT   32   28   31                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0303688
HETATM    1  C1  UNL     1      -0.551   6.043   0.764  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.136   4.753   0.750  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.376   3.611   0.488  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.943   2.354   0.474  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.206   1.213   0.216  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.695  -0.053   0.186  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.985  -0.502   0.394  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.352  -1.220  -0.748  1.00  0.00           O  
HETATM    9  C6  UNL     1      -3.625  -1.675  -0.753  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.380  -0.979  -1.879  1.00  0.00           C  
HETATM   11  O4  UNL     1      -4.378   0.402  -1.682  1.00  0.00           O  
HETATM   12  C8  UNL     1      -4.384  -1.589   0.518  1.00  0.00           C  
HETATM   13  O5  UNL     1      -5.359  -2.604   0.546  1.00  0.00           O  
HETATM   14  C9  UNL     1      -3.568  -1.733   1.767  1.00  0.00           C  
HETATM   15  O6  UNL     1      -3.808  -2.930   2.443  1.00  0.00           O  
HETATM   16  C10 UNL     1      -2.090  -1.511   1.536  1.00  0.00           C  
HETATM   17  O7  UNL     1      -1.535  -1.047   2.703  1.00  0.00           O  
HETATM   18  C11 UNL     1       1.141   1.391  -0.030  1.00  0.00           C  
HETATM   19  C12 UNL     1       1.939   0.272  -0.297  1.00  0.00           C  
HETATM   20  O8  UNL     1       1.418  -0.866  -0.308  1.00  0.00           O  
HETATM   21  C13 UNL     1       3.285   0.424  -0.546  1.00  0.00           C  
HETATM   22  C14 UNL     1       4.124  -0.738  -0.825  1.00  0.00           C  
HETATM   23  C15 UNL     1       5.043  -0.728  -1.861  1.00  0.00           C  
HETATM   24  C16 UNL     1       5.793  -1.861  -2.057  1.00  0.00           C  
HETATM   25  C17 UNL     1       5.635  -2.972  -1.248  1.00  0.00           C  
HETATM   26  O9  UNL     1       6.404  -4.108  -1.465  1.00  0.00           O  
HETATM   27  C18 UNL     1       4.722  -2.959  -0.232  1.00  0.00           C  
HETATM   28  C19 UNL     1       3.966  -1.846  -0.018  1.00  0.00           C  
HETATM   29  C20 UNL     1       3.777   1.712  -0.514  1.00  0.00           C  
HETATM   30  O10 UNL     1       3.057   2.767  -0.268  1.00  0.00           O  
HETATM   31  C21 UNL     1       1.754   2.614  -0.028  1.00  0.00           C  
HETATM   32  C22 UNL     1       0.975   3.726   0.235  1.00  0.00           C  
HETATM   33  H1  UNL     1      -0.213   6.239  -0.290  1.00  0.00           H  
HETATM   34  H2  UNL     1      -1.234   6.817   1.109  1.00  0.00           H  
HETATM   35  H3  UNL     1       0.395   6.039   1.365  1.00  0.00           H  
HETATM   36  H4  UNL     1      -2.021   2.245   0.674  1.00  0.00           H  
HETATM   37  H5  UNL     1      -2.681   0.316   0.612  1.00  0.00           H  
HETATM   38  H6  UNL     1      -3.595  -2.762  -1.063  1.00  0.00           H  
HETATM   39  H7  UNL     1      -5.422  -1.354  -1.946  1.00  0.00           H  
HETATM   40  H8  UNL     1      -3.802  -1.168  -2.804  1.00  0.00           H  
HETATM   41  H9  UNL     1      -5.313   0.702  -1.538  1.00  0.00           H  
HETATM   42  H10 UNL     1      -4.963  -0.636   0.519  1.00  0.00           H  
HETATM   43  H11 UNL     1      -5.763  -2.669   1.454  1.00  0.00           H  
HETATM   44  H12 UNL     1      -3.889  -0.925   2.480  1.00  0.00           H  
HETATM   45  H13 UNL     1      -2.989  -3.297   2.857  1.00  0.00           H  
HETATM   46  H14 UNL     1      -1.635  -2.461   1.250  1.00  0.00           H  
HETATM   47  H15 UNL     1      -0.619  -0.701   2.561  1.00  0.00           H  
HETATM   48  H16 UNL     1       5.157   0.155  -2.491  1.00  0.00           H  
HETATM   49  H17 UNL     1       6.512  -1.856  -2.867  1.00  0.00           H  
HETATM   50  H18 UNL     1       6.299  -4.922  -0.884  1.00  0.00           H  
HETATM   51  H19 UNL     1       4.572  -3.824   0.429  1.00  0.00           H  
HETATM   52  H20 UNL     1       3.242  -1.834   0.788  1.00  0.00           H  
HETATM   53  H21 UNL     1       4.842   1.820  -0.712  1.00  0.00           H  
HETATM   54  H22 UNL     1       1.460   4.716   0.238  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4   32
CONECT    4    5   36
CONECT    5    6   18   18
CONECT    6    7
CONECT    7    8   16   37
CONECT    8    9
CONECT    9   10   12   38
CONECT   10   11   39   40
CONECT   11   41
CONECT   12   13   14   42
CONECT   13   43
CONECT   14   15   16   44
CONECT   15   45
CONECT   16   17   46
CONECT   17   47
CONECT   18   19   31
CONECT   19   20   20   21
CONECT   21   22   29   29
CONECT   22   23   23   28
CONECT   23   24   48
CONECT   24   25   25   49
CONECT   25   26   27
CONECT   26   50
CONECT   27   28   28   51
CONECT   28   52
CONECT   29   30   53
CONECT   30   31
CONECT   31   32   32
CONECT   32   54
END

HMDB0303688
     RDKit          3D
Prunetinoside
 54 57  0  0  0  0  0  0  0  0999 V2000
   -0.5512    6.0427    0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357    4.7527    0.7497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757    3.6106    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9427    2.3535    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056    1.2125    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949   -0.0533    0.1861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847   -0.5017    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523   -1.2201   -0.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249   -1.6750   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3804   -0.9791   -1.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3781    0.4023   -1.6822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3841   -1.5887    0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3592   -2.6044    0.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684   -1.7330    1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8078   -2.9301    2.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896   -1.5105    1.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5354   -1.0467    2.7029 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414    1.3912   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9392    0.2719   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181   -0.8656   -0.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850    0.4241   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242   -0.7381   -0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0427   -0.7285   -1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7926   -1.8610   -2.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6346   -2.9722   -1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4044   -4.1080   -1.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7219   -2.9585   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663   -1.8455   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7767    1.7117   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570    2.7668   -0.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    2.6140   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754    3.7259    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133    6.2388   -0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339    6.8173    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3947    6.0388    1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0209    2.2449    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6814    0.3164    0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949   -2.7624   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4216   -1.3543   -1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8020   -1.1677   -2.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3134    0.7022   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9633   -0.6361    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7633   -2.6693    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8888   -0.9250    2.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9894   -3.2974    2.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6354   -2.4607    1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192   -0.7010    2.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565    0.1554   -2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5123   -1.8556   -2.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2989   -4.9217   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718   -3.8245    0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416   -1.8339    0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    1.8198   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601    4.7159    0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 21 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32  3  1  0
 16  7  1  0
 31 18  1  0
 28 22  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 23 48  1  0
 24 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 32 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₂O₁₀

Average Molecular Weight

446.4041

Monoisotopic Molecular Weight

446.121296924

IUPAC Name

3-(4-hydroxyphenyl)-7-methoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

3-(4-hydroxyphenyl)-7-methoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(=O)C(=COC2=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C22H22O10/c1-29-12-6-14-17(18(25)13(9-30-14)10-2-4-11(24)5-3-10)15(7-12)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3

InChI Key

AJAGLPDYKVWJQE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid-5-o-glycoside
Isoflavonoid o-glycoside
7-o-methylisoflavone
Isoflavone
Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Chromone
Glycosyl compound
Benzopyran
1-benzopyran
Anisole
Pyranone
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monosaccharide
Pyran
Monocyclic benzene moiety
Oxane
Benzenoid
Heteroaromatic compound
Vinylogous ester
Secondary alcohol
Acetal
Ether
Organoheterocyclic compound
Oxacycle
Polyol
Primary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303688)

Food

Fruit

Drupe

Sour cherry (FooDB: FOOD00146)

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	0.68	ALOGPS
logP	0.3	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	8.96	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	108.31 m³·mol⁻¹	ChemAxon
Polarizability	43.58 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	203.892	32859911
AllCCS	[M+H-H2O]+	201.484	32859911
AllCCS	[M+Na]+	206.738	32859911
AllCCS	[M+NH4]+	206.106	32859911
AllCCS	[M-H]-	200.934	32859911
AllCCS	[M+Na-2H]-	201.356	32859911
AllCCS	[M+HCOO]-	201.972	32859911
DeepCCS	[M+H]+	203.413	30932474
DeepCCS	[M-H]-	201.055	30932474
DeepCCS	[M-2H]-	233.941	30932474
DeepCCS	[M+Na]+	209.76	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 - Prunetinoside 10V, Positive-QTOF	splash10-000j-0190800000-249e2d544a0de54f4b13	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunetinoside 20V, Positive-QTOF	splash10-000i-0090100000-4fd55e15b63821ccab6d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunetinoside 40V, Positive-QTOF	splash10-052r-2390000000-0a2e1565f8c157f3f520	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunetinoside 10V, Negative-QTOF	splash10-000t-1151900000-6c55c810d873f846a04b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunetinoside 20V, Negative-QTOF	splash10-001i-1091200000-b2cd9a8de89f6c6bd859	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunetinoside 40V, Negative-QTOF	splash10-0f89-3290000000-b9ca3da93178882829f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunetinoside 10V, Positive-QTOF	splash10-000i-0090400000-c5ba51c1c6d5f27590c7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunetinoside 20V, Positive-QTOF	splash10-000i-0090000000-72241a8c1b8eda8894c8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunetinoside 40V, Positive-QTOF	splash10-000i-4190000000-1a26cfcac25a3fc204a4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunetinoside 10V, Negative-QTOF	splash10-0002-0030900000-f4dc5f51b3a782d92e03	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunetinoside 20V, Negative-QTOF	splash10-001i-1092200000-2d848bf2e84be2ee480d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunetinoside 40V, Negative-QTOF	splash10-0fc9-1091000000-9f4f253abf5960e16c6b	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

FDB018252

KNApSAcK ID

Not Available

Chemspider ID

26504112

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 Prunetinoside (HMDB0303688)

MOL for HMDB0303688 (Prunetinoside)

3D MOL for HMDB0303688 (Prunetinoside)

3D SDF for HMDB0303688 (Prunetinoside)

3D-SDF for HMDB0303688 (Prunetinoside)

PDB for HMDB0303688 (Prunetinoside)

3D PDB for HMDB0303688 (Prunetinoside)

SMILES for HMDB0303688 (Prunetinoside)

INCHI for HMDB0303688 (Prunetinoside)

Structure for HMDB0303688 (Prunetinoside)

3D Structure for HMDB0303688 (Prunetinoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra