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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 16:53:57 UTC

Update Date

2021-09-23 16:53:57 UTC

HMDB ID

HMDB0302323

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside)

Description

3-{[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety. Based on a literature review very few articles have been published on 3-{[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one.

Structure

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

  Mrv0541 02241220382D          

 42 46  0  0  0  0            999 V2000
   -7.1203    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    4.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5492    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    4.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    4.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9532   -3.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2272   -4.0954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.3745   -2.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5957   -2.0562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8187   -3.6741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1173   -4.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3543   -5.2267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9410    0.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9172   -0.7986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1911   -1.1903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4888   -0.7574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5126    0.0672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2387    0.4590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2624    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8103    0.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7628   -1.1492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1673   -2.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6195   -1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
  2 18  1  0  0  0  0
  4 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
  9 38  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  1  0  0  0
 23 30  1  1  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 36 39  1  6  0  0  0
 35 40  1  1  0  0  0
 34 41  1  1  0  0  0
 33 42  1  1  0  0  0
 42 28  1  0  0  0  0
M  END

HMDB0302323
     RDKit          3D
Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside)
 70 74  0  0  0  0  0  0  0  0999 V2000
   -2.2007   -2.7590   -1.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704   -1.6259   -1.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631   -0.5915   -1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641   -0.9524   -0.7161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714   -1.3086    0.5460 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2747   -1.1273    0.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293   -2.1443    1.0921 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5110   -2.0075    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -0.9310    1.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985    0.3320    1.0877 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0453    0.9905    0.4686 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2486    0.5836   -0.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.4389    0.6296 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0448    2.9012   -0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    4.2374   -0.5481 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    2.5342    1.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843    1.3108    2.1594 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1751    1.2088    2.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335   -3.4189    0.2794 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6093   -3.0154   -1.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313   -3.8144    0.6882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3866   -4.6466   -0.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730   -2.6335    1.0821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5919   -2.5719    2.5059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3639    0.6495   -0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300    1.7907   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905    1.9051   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3269    3.0240    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    4.0704    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210    5.1692    1.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    3.9766    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590    5.0209    1.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3872    2.8669    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433    0.8271   -1.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4232   -0.0863   -1.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7488    0.2025   -2.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5623   -0.7697   -2.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8976   -0.5049   -2.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1121   -2.0421   -2.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7825   -2.3847   -2.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3949   -3.6641   -2.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9753   -1.3829   -1.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558   -0.5586    1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348   -2.3648    2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541   -2.9189    1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504   -2.1233   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536    0.3719    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5964   -0.0500   -1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4473    4.5418   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2356    1.4489    3.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3884   -4.1984    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438   -3.2617   -1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3843   -4.4591    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6198   -2.7574    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290   -3.5051    2.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488    1.1498   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032    3.0348    0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176    5.9748    1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234    5.8582    1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
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 42  2  1  0
 23  5  1  0
 33 26  1  0
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 17 10  1  0
  5 43  1  1
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  8 45  1  0
  8 46  1  0
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 17 54  1  1
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 28 63  1  0
 30 64  1  0
 32 65  1  0
 33 66  1  0
 36 67  1  0
 38 68  1  0
 39 69  1  0
 41 70  1  0
M  END

  Mrv0541 02241220382D          

 42 46  0  0  0  0            999 V2000
   -7.1203    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6913    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8187   -3.6741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1173   -4.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9410    0.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9172   -0.7986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1911   -1.1903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4888   -0.7574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5126    0.0672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2387    0.4590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2624    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8103    0.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7628   -1.1492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1673   -2.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6195   -1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
  2 18  1  0  0  0  0
  4 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
  9 38  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  1  0  0  0
 23 30  1  1  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 36 39  1  6  0  0  0
 35 40  1  1  0  0  0
 34 41  1  1  0  0  0
 33 42  1  1  0  0  0
 42 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302323

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](O)[C@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O16/c27-6-14-18(33)24(25(37)40-14)38-7-15-17(32)20(35)21(36)26(41-15)42-23-19(34)16-12(31)4-9(28)5-13(16)39-22(23)8-1-2-10(29)11(30)3-8/h1-5,14-15,17-18,20-21,24-33,35-37H,6-7H2/t14-,15-,17+,18+,20+,21-,24-,25-,26+/m1/s1

> <INCHI_KEY>
XDJPEOYAFXFERZ-MJCMEXCLSA-N

> <FORMULA>
C26H28O16

> <MOLECULAR_WEIGHT>
596.4909

> <EXACT_MASS>
596.137734848

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
55.1395230250949

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
-1.2853359996666662

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.450580746505779

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433956347652027

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789557384071996

> <JCHEM_POLAR_SURFACE_AREA>
265.5199999999999

> <JCHEM_REFRACTIVITY>
135.72629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302323
     RDKit          3D
Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside)
 70 74  0  0  0  0  0  0  0  0999 V2000
   -2.2007   -2.7590   -1.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704   -1.6259   -1.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631   -0.5915   -1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641   -0.9524   -0.7161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714   -1.3086    0.5460 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2747   -1.1273    0.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293   -2.1443    1.0921 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5110   -2.0075    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -0.9310    1.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985    0.3320    1.0877 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0453    0.9905    0.4686 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2486    0.5836   -0.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.4389    0.6296 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0448    2.9012   -0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    4.2374   -0.5481 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    2.5342    1.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843    1.3108    2.1594 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1751    1.2088    2.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335   -3.4189    0.2794 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6093   -3.0154   -1.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313   -3.8144    0.6882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3866   -4.6466   -0.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730   -2.6335    1.0821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5919   -2.5719    2.5059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3639    0.6495   -0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300    1.7907   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905    1.9051   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3269    3.0240    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    4.0704    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210    5.1692    1.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    3.9766    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590    5.0209    1.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3872    2.8669    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433    0.8271   -1.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4232   -0.0863   -1.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7488    0.2025   -2.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5623   -0.7697   -2.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8976   -0.5049   -2.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1121   -2.0421   -2.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7825   -2.3847   -2.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3949   -3.6641   -2.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9753   -1.3829   -1.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558   -0.5586    1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348   -2.3648    2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541   -2.9189    1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504   -2.1233   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536    0.3719    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9275    0.8155    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964   -0.0500   -1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5731    3.0858    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1662    2.2668   -0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7309    2.8318   -1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473    4.5418   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2069    1.1390    2.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356    1.4489    3.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3884   -4.1984    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438   -3.2617   -1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3843   -4.4591    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864   -4.8567    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6198   -2.7574    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290   -3.5051    2.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488    1.1498   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032    3.0348    0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176    5.9748    1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234    5.8582    1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4582    2.7984    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1087    1.1980   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0627   -0.1959   -3.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7800   -2.8100   -3.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5732   -4.1127   -2.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
  7 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  3 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 25 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 42  2  1  0
 23  5  1  0
 33 26  1  0
 42 35  1  0
 17 10  1  0
  5 43  1  1
  7 44  1  1
  8 45  1  0
  8 46  1  0
 10 47  1  6
 11 48  1  1
 12 49  1  0
 13 50  1  1
 14 51  1  0
 14 52  1  0
 15 53  1  0
 17 54  1  1
 18 55  1  0
 19 56  1  6
 20 57  1  0
 21 58  1  1
 22 59  1  0
 23 60  1  6
 24 61  1  0
 27 62  1  0
 28 63  1  0
 30 64  1  0
 32 65  1  0
 33 66  1  0
 36 67  1  0
 38 68  1  0
 39 69  1  0
 41 70  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     -13.291   5.476   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.625   4.706   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.625   3.166   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.291   2.396   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.957   3.166   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.957   4.706   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -10.624   5.476   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.624   2.396   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.290   3.166   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.290   4.706   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.956   5.476   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.623   7.786   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.956   7.016   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.623   4.706   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.289   5.476   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.289   7.016   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.624   0.856   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -15.959   5.476   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0     -13.291   0.856   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.623   9.326   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -3.955   7.786   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -12.979  -6.914   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -11.624  -7.645   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.510  -6.582   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -11.176  -5.194   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.703  -5.399   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -13.766  -4.284   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -10.445  -3.838   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -8.995  -6.858   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -11.419  -9.171   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -9.995  -9.757   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -9.223   0.049   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -9.179  -1.491   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.823  -2.222   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.512  -1.414   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.557   0.125   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.912   0.857   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -7.956   2.396   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.246   0.934   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -5.157  -2.145   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -7.779  -3.761   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -10.490  -2.299   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   19                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10   38                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   20                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   21                                                  
CONECT   17    8                                                            
CONECT   18    2                                                            
CONECT   19    4                                                            
CONECT   20   12                                                            
CONECT   21   16                                                            
CONECT   22   23   26                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   22   27                                                  
CONECT   27   26                                                            
CONECT   28   25   42                                                       
CONECT   29   24                                                            
CONECT   30   23   31                                                       
CONECT   31   30                                                            
CONECT   32   33   37                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35   41                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   39                                                  
CONECT   37   32   36   38                                                  
CONECT   38    9   37                                                       
CONECT   39   36                                                            
CONECT   40   35                                                            
CONECT   41   34                                                            
CONECT   42   33   28                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0302323
HETATM    1  O1  UNL     1      -2.201  -2.759  -1.728  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.670  -1.626  -1.562  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.863  -0.592  -1.037  1.00  0.00           C  
HETATM    4  O2  UNL     1      -0.564  -0.952  -0.716  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.071  -1.309   0.546  1.00  0.00           C  
HETATM    6  O3  UNL     1       1.275  -1.127   0.573  1.00  0.00           O  
HETATM    7  C4  UNL     1       2.029  -2.144   1.092  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.511  -2.008   0.931  1.00  0.00           C  
HETATM    9  O4  UNL     1       4.051  -0.931   1.476  1.00  0.00           O  
HETATM   10  C6  UNL     1       3.798   0.332   1.088  1.00  0.00           C  
HETATM   11  C7  UNL     1       5.045   0.990   0.469  1.00  0.00           C  
HETATM   12  O5  UNL     1       5.249   0.584  -0.828  1.00  0.00           O  
HETATM   13  C8  UNL     1       4.677   2.439   0.630  1.00  0.00           C  
HETATM   14  C9  UNL     1       4.045   2.901  -0.677  1.00  0.00           C  
HETATM   15  O6  UNL     1       3.649   4.237  -0.548  1.00  0.00           O  
HETATM   16  O7  UNL     1       3.755   2.534   1.628  1.00  0.00           O  
HETATM   17  C10 UNL     1       3.484   1.311   2.159  1.00  0.00           C  
HETATM   18  O8  UNL     1       2.175   1.209   2.626  1.00  0.00           O  
HETATM   19  C11 UNL     1       1.634  -3.419   0.279  1.00  0.00           C  
HETATM   20  O9  UNL     1       1.609  -3.015  -1.046  1.00  0.00           O  
HETATM   21  C12 UNL     1       0.231  -3.814   0.688  1.00  0.00           C  
HETATM   22  O10 UNL     1      -0.387  -4.647  -0.228  1.00  0.00           O  
HETATM   23  C13 UNL     1      -0.573  -2.634   1.082  1.00  0.00           C  
HETATM   24  O11 UNL     1      -0.592  -2.572   2.506  1.00  0.00           O  
HETATM   25  C14 UNL     1      -2.364   0.649  -0.863  1.00  0.00           C  
HETATM   26  C15 UNL     1      -1.630   1.791  -0.335  1.00  0.00           C  
HETATM   27  C16 UNL     1      -0.290   1.905  -0.213  1.00  0.00           C  
HETATM   28  C17 UNL     1       0.327   3.024   0.366  1.00  0.00           C  
HETATM   29  C18 UNL     1      -0.420   4.070   0.840  1.00  0.00           C  
HETATM   30  O12 UNL     1       0.221   5.169   1.410  1.00  0.00           O  
HETATM   31  C19 UNL     1      -1.784   3.977   0.725  1.00  0.00           C  
HETATM   32  O13 UNL     1      -2.559   5.021   1.197  1.00  0.00           O  
HETATM   33  C20 UNL     1      -2.387   2.867   0.152  1.00  0.00           C  
HETATM   34  O14 UNL     1      -3.643   0.827  -1.207  1.00  0.00           O  
HETATM   35  C21 UNL     1      -4.423  -0.086  -1.689  1.00  0.00           C  
HETATM   36  C22 UNL     1      -5.749   0.202  -2.019  1.00  0.00           C  
HETATM   37  C23 UNL     1      -6.562  -0.770  -2.529  1.00  0.00           C  
HETATM   38  O15 UNL     1      -7.898  -0.505  -2.868  1.00  0.00           O  
HETATM   39  C24 UNL     1      -6.112  -2.042  -2.730  1.00  0.00           C  
HETATM   40  C25 UNL     1      -4.783  -2.385  -2.413  1.00  0.00           C  
HETATM   41  O16 UNL     1      -4.395  -3.664  -2.635  1.00  0.00           O  
HETATM   42  C26 UNL     1      -3.975  -1.383  -1.897  1.00  0.00           C  
HETATM   43  H1  UNL     1      -0.556  -0.559   1.267  1.00  0.00           H  
HETATM   44  H2  UNL     1       1.735  -2.365   2.150  1.00  0.00           H  
HETATM   45  H3  UNL     1       3.954  -2.919   1.469  1.00  0.00           H  
HETATM   46  H4  UNL     1       3.750  -2.123  -0.167  1.00  0.00           H  
HETATM   47  H5  UNL     1       3.054   0.372   0.292  1.00  0.00           H  
HETATM   48  H6  UNL     1       5.928   0.815   1.147  1.00  0.00           H  
HETATM   49  H7  UNL     1       4.596  -0.050  -1.191  1.00  0.00           H  
HETATM   50  H8  UNL     1       5.573   3.086   0.788  1.00  0.00           H  
HETATM   51  H9  UNL     1       3.166   2.267  -0.933  1.00  0.00           H  
HETATM   52  H10 UNL     1       4.731   2.832  -1.531  1.00  0.00           H  
HETATM   53  H11 UNL     1       3.447   4.542  -1.481  1.00  0.00           H  
HETATM   54  H12 UNL     1       4.207   1.139   2.997  1.00  0.00           H  
HETATM   55  H13 UNL     1       2.236   1.449   3.606  1.00  0.00           H  
HETATM   56  H14 UNL     1       2.388  -4.198   0.405  1.00  0.00           H  
HETATM   57  H15 UNL     1       0.744  -3.262  -1.462  1.00  0.00           H  
HETATM   58  H16 UNL     1       0.384  -4.459   1.610  1.00  0.00           H  
HETATM   59  H17 UNL     1      -1.286  -4.857   0.128  1.00  0.00           H  
HETATM   60  H18 UNL     1      -1.620  -2.757   0.798  1.00  0.00           H  
HETATM   61  H19 UNL     1      -0.629  -3.505   2.878  1.00  0.00           H  
HETATM   62  H20 UNL     1       0.349   1.150  -0.591  1.00  0.00           H  
HETATM   63  H21 UNL     1       1.403   3.035   0.426  1.00  0.00           H  
HETATM   64  H22 UNL     1      -0.218   5.975   1.783  1.00  0.00           H  
HETATM   65  H23 UNL     1      -2.223   5.858   1.624  1.00  0.00           H  
HETATM   66  H24 UNL     1      -3.458   2.798   0.067  1.00  0.00           H  
HETATM   67  H25 UNL     1      -6.109   1.198  -1.863  1.00  0.00           H  
HETATM   68  H26 UNL     1      -8.063  -0.196  -3.813  1.00  0.00           H  
HETATM   69  H27 UNL     1      -6.780  -2.810  -3.141  1.00  0.00           H  
HETATM   70  H28 UNL     1      -3.573  -4.113  -2.498  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   42
CONECT    3    4   25   25
CONECT    4    5
CONECT    5    6   23   43
CONECT    6    7
CONECT    7    8   19   44
CONECT    8    9   45   46
CONECT    9   10
CONECT   10   11   17   47
CONECT   11   12   13   48
CONECT   12   49
CONECT   13   14   16   50
CONECT   14   15   51   52
CONECT   15   53
CONECT   16   17
CONECT   17   18   54
CONECT   18   55
CONECT   19   20   21   56
CONECT   20   57
CONECT   21   22   23   58
CONECT   22   59
CONECT   23   24   60
CONECT   24   61
CONECT   25   26   34
CONECT   26   27   27   33
CONECT   27   28   62
CONECT   28   29   29   63
CONECT   29   30   31
CONECT   30   64
CONECT   31   32   33   33
CONECT   32   65
CONECT   33   66
CONECT   34   35
CONECT   35   36   36   42
CONECT   36   37   67
CONECT   37   38   39   39
CONECT   38   68
CONECT   39   40   69
CONECT   40   41   42   42
CONECT   41   70
END

HMDB0302323
     RDKit          3D
Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside)
 70 74  0  0  0  0  0  0  0  0999 V2000
   -2.2007   -2.7590   -1.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704   -1.6259   -1.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631   -0.5915   -1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641   -0.9524   -0.7161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714   -1.3086    0.5460 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2747   -1.1273    0.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293   -2.1443    1.0921 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5110   -2.0075    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -0.9310    1.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985    0.3320    1.0877 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0453    0.9905    0.4686 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2486    0.5836   -0.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.4389    0.6296 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0448    2.9012   -0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    4.2374   -0.5481 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    2.5342    1.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843    1.3108    2.1594 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1751    1.2088    2.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335   -3.4189    0.2794 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6093   -3.0154   -1.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313   -3.8144    0.6882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3866   -4.6466   -0.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730   -2.6335    1.0821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5919   -2.5719    2.5059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3639    0.6495   -0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300    1.7907   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905    1.9051   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3269    3.0240    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    4.0704    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210    5.1692    1.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    3.9766    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590    5.0209    1.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3872    2.8669    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433    0.8271   -1.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4232   -0.0863   -1.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7488    0.2025   -2.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5623   -0.7697   -2.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8976   -0.5049   -2.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1121   -2.0421   -2.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7825   -2.3847   -2.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3949   -3.6641   -2.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9753   -1.3829   -1.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558   -0.5586    1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348   -2.3648    2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541   -2.9189    1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504   -2.1233   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536    0.3719    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9275    0.8155    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964   -0.0500   -1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5731    3.0858    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1662    2.2668   -0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7309    2.8318   -1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473    4.5418   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2069    1.1390    2.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356    1.4489    3.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3884   -4.1984    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438   -3.2617   -1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3843   -4.4591    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864   -4.8567    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6198   -2.7574    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290   -3.5051    2.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488    1.1498   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032    3.0348    0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176    5.9748    1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234    5.8582    1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4582    2.7984    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1087    1.1980   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0627   -0.1959   -3.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7800   -2.8100   -3.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5732   -4.1127   -2.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
  7 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  3 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 25 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 42  2  1  0
 23  5  1  0
 33 26  1  0
 42 35  1  0
 17 10  1  0
  5 43  1  1
  7 44  1  1
  8 45  1  0
  8 46  1  0
 10 47  1  6
 11 48  1  1
 12 49  1  0
 13 50  1  1
 14 51  1  0
 14 52  1  0
 15 53  1  0
 17 54  1  1
 18 55  1  0
 19 56  1  6
 20 57  1  0
 21 58  1  1
 22 59  1  0
 23 60  1  6
 24 61  1  0
 27 62  1  0
 28 63  1  0
 30 64  1  0
 32 65  1  0
 33 66  1  0
 36 67  1  0
 38 68  1  0
 39 69  1  0
 41 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Quercetin 3-O-(2-O-b-D-xylopyranosyl-b-D-galactopyranoside)	Generator
Quercetin 3-O-(2-O-β-D-xylopyranosyl-β-D-galactopyranoside)	Generator

Chemical Formula

C₂₆H₂₈O₁₆

Average Molecular Weight

596.4909

Monoisotopic Molecular Weight

596.137734848

IUPAC Name

3-{[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

Traditional Name

3-{[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](O)[C@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O

InChI Identifier

InChI=1S/C26H28O16/c27-6-14-18(33)24(25(37)40-14)38-7-15-17(32)20(35)21(36)26(41-15)42-23-19(34)16-12(31)4-9(28)5-13(16)39-22(23)8-1-2-10(29)11(30)3-8/h1-5,14-15,17-18,20-21,24-33,35-37H,6-7H2/t14-,15-,17+,18+,20+,21-,24-,25-,26+/m1/s1

InChI Key

XDJPEOYAFXFERZ-MJCMEXCLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

Dibenzylbutyrolactone lignans

Alternative Parents

Substituents

Dibenzylbutyrolactone
Lignan lactone
Biphenyl
Methoxyphenol
Dimethoxybenzene
M-dimethoxybenzene
Methoxybenzene
Anisole
Phenoxy compound
Phenol ether
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Gamma butyrolactone
Benzenoid
Tetrahydrofuran
Lactone
Carboxylic acid ester
Ether
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302323)

Food

Herb and spice

Spice

Horseradish (FooDB: FOOD00018)

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	-0.09	ALOGPS
logP	-1.3	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	265.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	135.73 m³·mol⁻¹	ChemAxon
Polarizability	55.14 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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]+	228.421	32859911
AllCCS	[M+H-H2O]+	227.088	32859911
AllCCS	[M+Na]+	229.96	32859911
AllCCS	[M+NH4]+	229.621	32859911
AllCCS	[M-H]-	224.263	32859911
AllCCS	[M+Na-2H]-	226.176	32859911
AllCCS	[M+HCOO]-	228.42	32859911
DeepCCS	[M+H]+	223.335	30932474
DeepCCS	[M-H]-	221.218	30932474
DeepCCS	[M-2H]-	254.949	30932474
DeepCCS	[M+Na]+	229.278	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 - Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside) 10V, Positive-QTOF	splash10-0ufr-0248090000-b75f47b9a253ac3d3aad	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside) 20V, Positive-QTOF	splash10-0udi-0369010000-b932ee3082d351f43a06	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside) 40V, Positive-QTOF	splash10-0udr-2943000000-14b40c2c76e096790534	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside) 10V, Negative-QTOF	splash10-0f6t-2336190000-40471f8bd1aca3da361f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside) 20V, Negative-QTOF	splash10-0uea-1948020000-283fab98b9ef945d35fa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside) 40V, Negative-QTOF	splash10-0ue9-2933000000-82118452562b5bf06d2d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside) 10V, Positive-QTOF	splash10-0udi-0009020000-8f2a31896aa61895615c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside) 20V, Positive-QTOF	splash10-0udk-0009090000-72da31d65f40fb8e9917	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside) 40V, Positive-QTOF	splash10-0udi-0009000000-58b2754f892c40f07699	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside) 10V, Negative-QTOF	splash10-0002-0000090000-9b1805074bd38a983768	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside) 20V, Negative-QTOF	splash10-0f6t-0005090000-903bead8e111f1c24cad	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside) 40V, Negative-QTOF	splash10-0udi-0019010000-28004b80e78a00e49ae9	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

FDB004134

KNApSAcK ID

Not Available

Chemspider ID

59696314

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 Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside) (HMDB0302323)

MOL for HMDB0302323 (Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside))

3D MOL for HMDB0302323 (Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside))

3D SDF for HMDB0302323 (Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside))

3D-SDF for HMDB0302323 (Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside))

PDB for HMDB0302323 (Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside))

3D PDB for HMDB0302323 (Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside))

SMILES for HMDB0302323 (Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside))

INCHI for HMDB0302323 (Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside))

Structure for HMDB0302323 (Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside))

3D Structure for HMDB0302323 (Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra