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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 04:01:56 UTC

Update Date

2021-09-23 04:01:56 UTC

HMDB ID

HMDB0301964

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside]

Description

7-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4H-chromen-4-one belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Based on a literature review very few articles have been published on 7-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4H-chromen-4-one.

Structure

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


  Mrv0541 02241212262D          

 44 48  0  0  0  0            999 V2000
   -3.7125   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2888    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1414   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9993   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4984   -0.8442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7138   -0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2684   -2.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0633   -2.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.2310   -1.1413    0.0000 O   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
  5  6  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
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 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 30  1  0  0  0  0
  4 17  1  0  0  0  0
  8 18  2  0  0  0  0
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 32  1  1  0  0  0
 27 26  1  0  0  0  0
 26 33  1  6  0  0  0
 27 28  1  0  0  0  0
 27 34  1  1  0  0  0
 28 29  1  0  0  0  0
 28 31  1  6  0  0  0
 29 30  1  1  0  0  0
 32 40  1  0  0  0  0
 35 36  1  0  0  0  0
 35 39  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 38 41  1  6  0  0  0
 37 42  1  1  0  0  0
 36 43  1  6  0  0  0
 43 44  1  0  0  0  0
M  END

HMDB0301964
     RDKit          3D
3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside]
 76 80  0  0  0  0  0  0  0  0999 V2000
  -11.5127    0.9360   -0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2743    1.5673   -0.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0508    1.0006   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9059   -0.2955   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6413   -0.8332    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5091   -0.0953   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1499   -0.5805    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1612    0.2790   -0.2159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8958    0.0156   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    0.9441   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822    0.6807   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4086    2.1682    0.3942 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194    1.6515    0.2718 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.1698   -3.0393    2.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6637   -1.6261   -0.2160 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6822    2.4212   -0.9330 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462    1.9024   -2.1319 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -8.0674    3.0874   -1.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
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 33 70  1  0
 35 71  1  0
 41 72  1  0
 41 73  1  0
 41 74  1  0
 42 75  1  0
 44 76  1  0
M  END


  Mrv0541 02241212262D          

 44 48  0  0  0  0            999 V2000
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   -4.4270   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9980   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8546   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5704   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2848   -0.5893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2848   -1.4143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5704   -1.8268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8559   -1.4143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8559   -0.5893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1414   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9993   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9993   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5704   -2.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1658   -0.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8333   -0.8442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5783   -1.6288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7533   -1.6288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4984   -0.8442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7138   -0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2684   -2.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0633   -2.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6179   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2310   -1.1413    0.0000 O   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
  5  6  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
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 15 16  1  0  0  0  0
  2 30  1  0  0  0  0
  4 17  1  0  0  0  0
  8 18  2  0  0  0  0
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 32  1  1  0  0  0
 27 26  1  0  0  0  0
 26 33  1  6  0  0  0
 27 28  1  0  0  0  0
 27 34  1  1  0  0  0
 28 29  1  0  0  0  0
 28 31  1  6  0  0  0
 29 30  1  1  0  0  0
 32 40  1  0  0  0  0
 35 36  1  0  0  0  0
 35 39  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 38 41  1  6  0  0  0
 37 42  1  1  0  0  0
 36 43  1  6  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301964

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C(C=C1)C1=C(OC)C(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O16/c1-38-14-4-3-10(5-12(14)30)25-26(39-2)21(34)18-13(31)6-11(7-15(18)42-25)41-28-24(37)22(35)20(33)17(44-28)9-40-27-23(36)19(32)16(8-29)43-27/h3-7,16-17,19-20,22-24,27-33,35-37H,8-9H2,1-2H3/t16-,17+,19-,20+,22-,23+,24+,27+,28+/m0/s1

> <INCHI_KEY>
UPISBTVRUJGIRH-HNANJHLJSA-N

> <FORMULA>
C28H32O16

> <MOLECULAR_WEIGHT>
624.5441

> <EXACT_MASS>
624.169034976

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
60.11527162975446

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
-0.9935478876666657

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.502645627124947

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.275820355067252

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981143337099244

> <JCHEM_POLAR_SURFACE_AREA>
243.51999999999995

> <JCHEM_REFRACTIVITY>
144.6909

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301964
     RDKit          3D
3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside]
 76 80  0  0  0  0  0  0  0  0999 V2000
  -11.5127    0.9360   -0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0508    1.0006   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9059   -0.2955   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6413   -0.8332    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5091   -0.0953   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1499   -0.5805    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8958    0.0156   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    0.9441   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6637   -1.6261   -0.2160 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7029   -0.9033   -1.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156    2.4511   -0.8898 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6822    2.4212   -0.9330 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462    1.9024   -2.1319 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1282    2.4918   -3.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558    2.1126   -1.9748 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4293    1.5310   -2.9856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2305   -0.5571    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1824   -1.5131    0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780   -2.7528    1.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5356   -1.2006    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4838   -2.1344    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121   -3.2714    1.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375   -1.7933    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7707   -2.7481    0.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1788   -2.8346    2.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6993    1.2135   -0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9013    1.7831   -0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0674    3.0874   -1.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0222    1.2137    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4506   -0.1543   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1325    1.2535   -1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7724   -0.9537   -0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6221   -1.8656    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301    1.8966   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228    0.4770   -0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175    0.6081   -0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9366    1.1945    2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6403    2.8046    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7382   -0.5294    1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872   -0.7002    2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9693   -2.6741    3.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2231   -3.5258    2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6874   -2.2301    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9399   -2.6794    0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7842   -0.7740   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2291    0.2416   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9991   -0.4326   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254    3.5088   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9442    2.2693   -1.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298    0.7872   -2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104    2.7036   -3.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109    3.2238   -1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0005    0.7102   -2.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021   -0.8373    0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -3.1456    1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3269   -3.1321    2.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9430   -3.6362    2.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6426   -1.8730    2.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8186    1.8516   -0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2284    3.6394   -1.4086 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
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 23 24  1  0
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 15 27  1  0
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  6 42  1  0
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 39  7  2  0
 36  9  1  0
 31 13  1  0
 25 18  1  0
  1 45  1  0
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  4 48  1  0
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 13 51  1  6
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 35 71  1  0
 41 72  1  0
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 41 74  1  0
 42 75  1  0
 44 76  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      -6.930  -0.330   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.264  -1.100   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.264  -2.640   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.930  -3.410   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.596  -2.640   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.596  -1.100   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.263  -0.330   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.263  -3.410   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.929  -2.640   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.929  -1.100   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.595  -0.330   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.262   1.980   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.595   1.210   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.262  -1.100   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.072  -0.330   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.072   1.210   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.930  -4.950   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -4.263  -4.950   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.262   3.520   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.406   1.980   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.406   3.520   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.595  -3.410   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.262  -2.640   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -12.265  -0.330   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -13.598  -1.100   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -13.598  -2.640   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -12.265  -3.410   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.931  -2.640   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.931  -1.100   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -9.597  -0.330   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -9.597  -3.410   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -14.932  -0.330   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -14.932  -3.410   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -12.265  -4.950   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0     -18.976  -0.671   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -20.222  -1.576   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -19.746  -3.040   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -18.206  -3.040   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -17.730  -1.576   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -16.266  -1.100   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -17.301  -4.286   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -20.651  -4.286   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -21.687  -1.100   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -22.831  -2.130   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   30                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   18                                                  
CONECT    9    8   10   22                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   19                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   20                                                  
CONECT   17    4                                                            
CONECT   18    8                                                            
CONECT   19   12                                                            
CONECT   20   16   21                                                       
CONECT   21   20                                                            
CONECT   22    9   23                                                       
CONECT   23   22                                                            
CONECT   24   25   29                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   28   34                                                  
CONECT   28   27   29   31                                                  
CONECT   29   24   28   30                                                  
CONECT   30    2   29                                                       
CONECT   31   28                                                            
CONECT   32   25   40                                                       
CONECT   33   26                                                            
CONECT   34   27                                                            
CONECT   35   36   39                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   41                                                  
CONECT   39   35   38   40                                                  
CONECT   40   32   39                                                       
CONECT   41   38                                                            
CONECT   42   37                                                            
CONECT   43   36   44                                                       
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0301964
HETATM    1  C1  UNL     1     -11.513   0.936  -0.789  1.00  0.00           C  
HETATM    2  O1  UNL     1     -10.274   1.567  -0.946  1.00  0.00           O  
HETATM    3  C2  UNL     1      -9.051   1.001  -0.681  1.00  0.00           C  
HETATM    4  C3  UNL     1      -8.906  -0.296  -0.252  1.00  0.00           C  
HETATM    5  C4  UNL     1      -7.641  -0.833   0.006  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.509  -0.095  -0.153  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.150  -0.580   0.086  1.00  0.00           C  
HETATM    8  O2  UNL     1      -4.161   0.279  -0.216  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.896   0.016  -0.078  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.922   0.944  -0.403  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.582   0.681  -0.262  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.341   1.615  -0.587  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.709   1.561  -0.652  1.00  0.00           C  
HETATM   14  O4  UNL     1       2.409   2.168   0.394  1.00  0.00           O  
HETATM   15  C11 UNL     1       3.719   1.651   0.272  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.496   1.744   1.529  1.00  0.00           C  
HETATM   17  O5  UNL     1       5.742   1.194   1.436  1.00  0.00           O  
HETATM   18  C13 UNL     1       5.803  -0.159   1.186  1.00  0.00           C  
HETATM   19  O6  UNL     1       6.322  -0.879   2.261  1.00  0.00           O  
HETATM   20  C14 UNL     1       7.529  -1.399   1.893  1.00  0.00           C  
HETATM   21  C15 UNL     1       7.893  -2.712   2.540  1.00  0.00           C  
HETATM   22  O7  UNL     1       9.170  -3.039   2.024  1.00  0.00           O  
HETATM   23  C16 UNL     1       7.404  -1.700   0.398  1.00  0.00           C  
HETATM   24  O8  UNL     1       8.664  -1.626  -0.216  1.00  0.00           O  
HETATM   25  C17 UNL     1       6.524  -0.563  -0.046  1.00  0.00           C  
HETATM   26  O9  UNL     1       5.703  -0.903  -1.098  1.00  0.00           O  
HETATM   27  C18 UNL     1       4.316   2.451  -0.890  1.00  0.00           C  
HETATM   28  O10 UNL     1       5.682   2.421  -0.933  1.00  0.00           O  
HETATM   29  C19 UNL     1       3.646   1.902  -2.132  1.00  0.00           C  
HETATM   30  O11 UNL     1       4.128   2.492  -3.298  1.00  0.00           O  
HETATM   31  C20 UNL     1       2.156   2.113  -1.975  1.00  0.00           C  
HETATM   32  O12 UNL     1       1.429   1.531  -2.986  1.00  0.00           O  
HETATM   33  C21 UNL     1      -0.230  -0.557   0.219  1.00  0.00           C  
HETATM   34  C22 UNL     1      -1.182  -1.513   0.556  1.00  0.00           C  
HETATM   35  O13 UNL     1      -0.878  -2.753   1.032  1.00  0.00           O  
HETATM   36  C23 UNL     1      -2.536  -1.201   0.397  1.00  0.00           C  
HETATM   37  C24 UNL     1      -3.484  -2.134   0.731  1.00  0.00           C  
HETATM   38  O14 UNL     1      -3.212  -3.271   1.175  1.00  0.00           O  
HETATM   39  C25 UNL     1      -4.838  -1.793   0.565  1.00  0.00           C  
HETATM   40  O15 UNL     1      -5.771  -2.748   0.925  1.00  0.00           O  
HETATM   41  C26 UNL     1      -6.179  -2.835   2.303  1.00  0.00           C  
HETATM   42  C27 UNL     1      -6.699   1.213  -0.588  1.00  0.00           C  
HETATM   43  C28 UNL     1      -7.901   1.783  -0.854  1.00  0.00           C  
HETATM   44  O16 UNL     1      -8.067   3.087  -1.287  1.00  0.00           O  
HETATM   45  H1  UNL     1     -12.022   1.214   0.161  1.00  0.00           H  
HETATM   46  H2  UNL     1     -11.451  -0.154  -0.832  1.00  0.00           H  
HETATM   47  H3  UNL     1     -12.132   1.253  -1.674  1.00  0.00           H  
HETATM   48  H4  UNL     1      -9.772  -0.954  -0.097  1.00  0.00           H  
HETATM   49  H5  UNL     1      -7.622  -1.866   0.303  1.00  0.00           H  
HETATM   50  H6  UNL     1      -2.230   1.897  -0.773  1.00  0.00           H  
HETATM   51  H7  UNL     1       2.023   0.477  -0.596  1.00  0.00           H  
HETATM   52  H8  UNL     1       3.617   0.608  -0.049  1.00  0.00           H  
HETATM   53  H9  UNL     1       3.937   1.194   2.319  1.00  0.00           H  
HETATM   54  H10 UNL     1       4.640   2.805   1.871  1.00  0.00           H  
HETATM   55  H11 UNL     1       4.738  -0.529   1.103  1.00  0.00           H  
HETATM   56  H12 UNL     1       8.387  -0.700   2.036  1.00  0.00           H  
HETATM   57  H13 UNL     1       7.969  -2.674   3.622  1.00  0.00           H  
HETATM   58  H14 UNL     1       7.223  -3.526   2.145  1.00  0.00           H  
HETATM   59  H15 UNL     1       9.687  -2.230   1.794  1.00  0.00           H  
HETATM   60  H16 UNL     1       6.940  -2.679   0.199  1.00  0.00           H  
HETATM   61  H17 UNL     1       8.784  -0.774  -0.706  1.00  0.00           H  
HETATM   62  H18 UNL     1       7.229   0.242  -0.389  1.00  0.00           H  
HETATM   63  H19 UNL     1       5.999  -0.433  -1.911  1.00  0.00           H  
HETATM   64  H20 UNL     1       3.925   3.509  -0.792  1.00  0.00           H  
HETATM   65  H21 UNL     1       5.944   2.269  -1.881  1.00  0.00           H  
HETATM   66  H22 UNL     1       3.830   0.787  -2.125  1.00  0.00           H  
HETATM   67  H23 UNL     1       3.310   2.704  -3.849  1.00  0.00           H  
HETATM   68  H24 UNL     1       2.011   3.224  -1.930  1.00  0.00           H  
HETATM   69  H25 UNL     1       1.000   0.710  -2.642  1.00  0.00           H  
HETATM   70  H26 UNL     1       0.802  -0.837   0.357  1.00  0.00           H  
HETATM   71  H27 UNL     1      -0.008  -3.146   1.295  1.00  0.00           H  
HETATM   72  H28 UNL     1      -5.327  -3.132   2.912  1.00  0.00           H  
HETATM   73  H29 UNL     1      -6.943  -3.636   2.339  1.00  0.00           H  
HETATM   74  H30 UNL     1      -6.643  -1.873   2.619  1.00  0.00           H  
HETATM   75  H31 UNL     1      -5.819   1.852  -0.730  1.00  0.00           H  
HETATM   76  H32 UNL     1      -7.228   3.639  -1.409  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3
CONECT    3    4    4   43
CONECT    4    5   48
CONECT    5    6    6   49
CONECT    6    7   42
CONECT    7    8   39   39
CONECT    8    9
CONECT    9   10   10   36
CONECT   10   11   50
CONECT   11   12   33   33
CONECT   12   13
CONECT   13   14   31   51
CONECT   14   15
CONECT   15   16   27   52
CONECT   16   17   53   54
CONECT   17   18
CONECT   18   19   25   55
CONECT   19   20
CONECT   20   21   23   56
CONECT   21   22   57   58
CONECT   22   59
CONECT   23   24   25   60
CONECT   24   61
CONECT   25   26   62
CONECT   26   63
CONECT   27   28   29   64
CONECT   28   65
CONECT   29   30   31   66
CONECT   30   67
CONECT   31   32   68
CONECT   32   69
CONECT   33   34   70
CONECT   34   35   36   36
CONECT   35   71
CONECT   36   37
CONECT   37   38   38   39
CONECT   39   40
CONECT   40   41
CONECT   41   72   73   74
CONECT   42   43   43   75
CONECT   43   44
CONECT   44   76
END

HMDB0301964
     RDKit          3D
3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside]
 76 80  0  0  0  0  0  0  0  0999 V2000
  -11.5127    0.9360   -0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2743    1.5673   -0.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0508    1.0006   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9059   -0.2955   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6413   -0.8332    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5091   -0.0953   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1499   -0.5805    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1612    0.2790   -0.2159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8958    0.0156   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    0.9441   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822    0.6807   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407    1.6150   -0.5872 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089    1.5606   -0.6515 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4086    2.1682    0.3942 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194    1.6515    0.2718 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4962    1.7442    1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7418    1.1936    1.4360 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025   -0.1586    1.1861 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3215   -0.8794    2.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5288   -1.3988    1.8927 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8926   -2.7118    2.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1698   -3.0393    2.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.7001    0.3975 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6637   -1.6261   -0.2160 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5237   -0.5630   -0.0459 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7029   -0.9033   -1.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156    2.4511   -0.8898 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6822    2.4212   -0.9330 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462    1.9024   -2.1319 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1282    2.4918   -3.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558    2.1126   -1.9748 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4293    1.5310   -2.9856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2305   -0.5571    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1824   -1.5131    0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780   -2.7528    1.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5356   -1.2006    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4838   -2.1344    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121   -3.2714    1.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375   -1.7933    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7707   -2.7481    0.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1788   -2.8346    2.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6993    1.2135   -0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9013    1.7831   -0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0674    3.0874   -1.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0222    1.2137    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4506   -0.1543   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1325    1.2535   -1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7724   -0.9537   -0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6221   -1.8656    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301    1.8966   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228    0.4770   -0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175    0.6081   -0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9366    1.1945    2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6403    2.8046    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7382   -0.5294    1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872   -0.7002    2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9693   -2.6741    3.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2231   -3.5258    2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6874   -2.2301    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9399   -2.6794    0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7842   -0.7740   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2291    0.2416   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9991   -0.4326   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254    3.5088   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9442    2.2693   -1.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298    0.7872   -2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104    2.7036   -3.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109    3.2238   -1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0005    0.7102   -2.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021   -0.8373    0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -3.1456    1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3269   -3.1321    2.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9430   -3.6362    2.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6426   -1.8730    2.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8186    1.8516   -0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2284    3.6394   -1.4086 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4'-Dimethyquercetin 7-[a-L-arabinofuranosyl-(1->6)-glucoside]	Generator
3,4'-Dimethyquercetin 7-[α-L-arabinofuranosyl-(1->6)-glucoside]	Generator

Chemical Formula

C₂₈H₃₂O₁₆

Average Molecular Weight

624.5441

Monoisotopic Molecular Weight

624.169034976

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C(C=C1)C1=C(OC)C(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O

InChI Identifier

InChI=1S/C28H32O16/c1-38-14-4-3-10(5-12(14)30)25-26(39-2)21(34)18-13(31)6-11(7-15(18)42-25)41-28-24(37)22(35)20(33)17(44-28)9-40-27-23(36)19(32)16(8-29)43-27/h3-7,16-17,19-20,22-24,27-33,35-37H,8-9H2,1-2H3/t16-,17+,19-,20+,22-,23+,24+,27+,28+/m0/s1

InChI Key

UPISBTVRUJGIRH-HNANJHLJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
4p-methoxyflavonoid-skeleton
3-methoxyflavonoid-skeleton
3'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Phenolic glycoside
3-methoxychromone
O-glycosyl compound
Chromone
Glycosyl compound
Disaccharide
Methoxyphenol
1-benzopyran
Benzopyran
Anisole
Phenol ether
Phenoxy compound
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Phenol
Oxane
Pyran
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous acid
Tetrahydrofuran
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Polyol
Acetal
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Pomegranate (FooDB: FOOD00151)

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	0.07	ALOGPS
logP	-0.99	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.28	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	243.52 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	144.69 m³·mol⁻¹	ChemAxon
Polarizability	60.12 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]+	235.602	32859911
AllCCS	[M+H-H2O]+	234.488	32859911
AllCCS	[M+Na]+	236.876	32859911
AllCCS	[M+NH4]+	236.597	32859911
AllCCS	[M-H]-	231.493	32859911
AllCCS	[M+Na-2H]-	234.148	32859911
AllCCS	[M+HCOO]-	237.196	32859911
DeepCCS	[M+H]+	226.784	30932474
DeepCCS	[M-H]-	225.06	30932474
DeepCCS	[M-2H]-	259.092	30932474
DeepCCS	[M+Na]+	232.947	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 - 3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-0560-1209107000-04c9e849b5a3eb2607ce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-001i-0109100000-025d9fb21714e38c5adb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-001i-2609000000-bbb41cd729093f5a8f48	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-05i0-2427229000-594bf3c363f9a6f344aa	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-0059-0719102000-0306fa72d4703213710d	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-01t9-2529000000-7eb17072cca1a1bae1c0	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-004i-0000009000-2d7dfb6c8050c5654c90	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-004i-0000009000-12e9e1e33238b85c3e58	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-002b-1000913000-5763af9ae1813c9b8df0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-00di-0000009000-b36195706c5f258912f9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-00di-0000319000-f1bb6156ff5907177414	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-02ja-2500951000-60885dc612e7cb4672c4	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

FDB001688

KNApSAcK ID

Not Available

Chemspider ID

59696225

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 3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside] (HMDB0301964)

MOL for HMDB0301964 (3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside])

3D MOL for HMDB0301964 (3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside])

3D SDF for HMDB0301964 (3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside])

3D-SDF for HMDB0301964 (3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside])

PDB for HMDB0301964 (3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside])

3D PDB for HMDB0301964 (3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside])

SMILES for HMDB0301964 (3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside])

INCHI for HMDB0301964 (3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside])

Structure for HMDB0301964 (3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside])

3D Structure for HMDB0301964 (3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra