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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 18:34:54 UTC

Update Date

2021-09-23 18:34:54 UTC

HMDB ID

HMDB0302543

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Quercetin 3,5-diglucoside

Description

Quercetin3,5-di-O-glucoside belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Based on a literature review very few articles have been published on Quercetin3,5-di-O-glucoside.

Structure

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


  Mrv0541 02241221182D          

 44 48  0  0  1  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
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  7 17  1  0  0  0  0
 14 18  1  0  0  0  0
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  8 31  1  0  0  0  0
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 35 40  1  6  0  0  0
 34 41  1  1  0  0  0
 33 42  1  6  0  0  0
  4 43  1  0  0  0  0
  3 44  1  0  0  0  0
M  END

HMDB0302543
     RDKit          3D
Quercetin 3,5-diglucoside
 74 78  0  0  0  0  0  0  0  0999 V2000
    1.0387   -0.1052    0.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3492    0.9173    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370    1.0318    0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3997   -0.0240    1.7018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0521   -1.1434    1.1167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2960   -1.4192    1.6414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9470   -2.2869    0.7699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4338   -2.3594    1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -3.2406    0.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091   -3.6425    0.8801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2274   -4.2256   -0.3824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753   -3.6014    1.5840 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.6290    3.0875    2.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7331    3.4695    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0987    3.0797   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212    4.1271   -1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726    4.0518   -1.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
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 43 74  1  0
M  END


  Mrv0541 02241221182D          

 44 48  0  0  1  0            999 V2000
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    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 14 18  1  0  0  0  0
 12 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  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
 20 25  1  0  0  0  0
 24 26  1  1  0  0  0
 26 27  1  0  0  0  0
 23 28  1  6  0  0  0
 22 29  1  1  0  0  0
 21 30  1  6  0  0  0
  8 31  1  0  0  0  0
 32 31  1  1  0  0  0
 32 33  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
 32 37  1  0  0  0  0
 36 38  1  1  0  0  0
 38 39  1  0  0  0  0
 35 40  1  6  0  0  0
 34 41  1  1  0  0  0
 33 42  1  6  0  0  0
  4 43  1  0  0  0  0
  3 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302543

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](OC2=C3C(=O)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(OC3=CC(O)=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-13-5-9(30)4-12-16(13)19(35)25(24(40-12)8-1-2-10(31)11(32)3-8)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1

> <INCHI_KEY>
YOXWSUCVDVXAMX-DEFKTLOSSA-N

> <FORMULA>
C27H30O17

> <MOLECULAR_WEIGHT>
626.5169

> <EXACT_MASS>
626.148299534

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
58.66312336803493

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-3.0629033893333335

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.557475676545193

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.325363807641371

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953952505512

> <JCHEM_POLAR_SURFACE_AREA>
285.75

> <JCHEM_REFRACTIVITY>
141.41990000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302543
     RDKit          3D
Quercetin 3,5-diglucoside
 74 78  0  0  0  0  0  0  0  0999 V2000
    1.0387   -0.1052    0.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3492    0.9173    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370    1.0318    0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3997   -0.0240    1.7018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0521   -1.1434    1.1167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2960   -1.4192    1.6414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9470   -2.2869    0.7699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4338   -2.3594    1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -3.2406    0.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091   -3.6425    0.8801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2274   -4.2256   -0.3824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753   -3.6014    1.5840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1418   -3.6644    2.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1688   -2.3779    1.1828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5894   -2.6571   -0.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384    2.1659    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9826    2.4416    1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6207    1.7414    2.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9242    2.0531    2.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6290    3.0875    2.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9131    3.4083    2.3532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0008    3.8032    1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6299    4.8385    0.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7331    3.4695    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816    3.1379    0.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987    3.0797   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212    4.1271   -1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726    4.0518   -1.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    5.0693   -2.5667 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6550    2.9108   -1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595    1.8658   -0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987    0.6853   -0.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676    0.3594   -1.0453 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0079   -0.8420   -1.7650 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2421   -1.1783   -2.2895 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1125   -2.5328   -2.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1796   -2.5284   -3.9758 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   -1.3016   -1.2013 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1478   -0.1795   -1.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5520   -1.2214    0.1223 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5526   -2.1989    0.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9585    0.1682    0.1999 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0419    1.0658    0.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638    1.9538   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1705   -0.9175    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983   -1.9125   -0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5557   -2.7586    2.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8556   -1.3522    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9145   -3.5150    0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9995   -4.2904    1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0758   -5.2170   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4184   -4.5166    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -4.2498    3.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3672   -2.2568    1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248   -1.9155   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894    0.9503    2.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4014    1.4820    3.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4016    4.1608    1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2140    5.3785   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359    4.0395   -0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0196    4.9975   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777    5.9057   -2.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337    2.8320   -2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4856    1.1660   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6127   -0.4640   -3.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8144   -3.3212   -2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0851   -2.8693   -3.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040   -2.8800   -3.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8803   -2.2334   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3830    0.0702   -2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228   -1.4040    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505   -1.8027    0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3911    0.3237    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8690    1.8678    0.7173 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
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 16 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 31 44  2  0
 44  2  1  0
 14  5  1  0
 24 17  1  0
 44 26  1  0
 42 33  1  0
  5 45  1  6
  7 46  1  6
  8 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  1
 11 51  1  0
 12 52  1  6
 13 53  1  0
 14 54  1  1
 15 55  1  0
 18 56  1  0
 19 57  1  0
 21 58  1  0
 23 59  1  0
 24 60  1  0
 27 61  1  0
 29 62  1  0
 30 63  1  0
 33 64  1  6
 35 65  1  6
 36 66  1  0
 36 67  1  0
 37 68  1  0
 38 69  1  6
 39 70  1  0
 40 71  1  1
 41 72  1  0
 42 73  1  1
 43 74  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       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   44                                                  
CONECT    4    3    5   43                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   17                                                  
CONECT    8    7    9   31                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16    7                                                       
CONECT   18   14                                                            
CONECT   19   12   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   30                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   23                                                            
CONECT   29   22                                                            
CONECT   30   21                                                            
CONECT   31    8   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34   42                                                  
CONECT   34   33   35   41                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   32                                                       
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40   35                                                            
CONECT   41   34                                                            
CONECT   42   33                                                            
CONECT   43    4                                                            
CONECT   44    3                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0302543
HETATM    1  O1  UNL     1       1.039  -0.105   0.608  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.349   0.917   0.435  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.937   1.032   0.982  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.400  -0.024   1.702  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.052  -1.143   1.117  1.00  0.00           C  
HETATM    6  O3  UNL     1      -3.296  -1.419   1.641  1.00  0.00           O  
HETATM    7  C4  UNL     1      -3.947  -2.287   0.770  1.00  0.00           C  
HETATM    8  C5  UNL     1      -5.434  -2.359   1.065  1.00  0.00           C  
HETATM    9  O4  UNL     1      -6.000  -3.241   0.155  1.00  0.00           O  
HETATM   10  C6  UNL     1      -3.309  -3.642   0.880  1.00  0.00           C  
HETATM   11  O5  UNL     1      -3.227  -4.226  -0.382  1.00  0.00           O  
HETATM   12  C7  UNL     1      -1.975  -3.601   1.584  1.00  0.00           C  
HETATM   13  O6  UNL     1      -2.142  -3.664   2.980  1.00  0.00           O  
HETATM   14  C8  UNL     1      -1.169  -2.378   1.183  1.00  0.00           C  
HETATM   15  O7  UNL     1      -0.589  -2.657  -0.053  1.00  0.00           O  
HETATM   16  C9  UNL     1      -1.638   2.166   0.764  1.00  0.00           C  
HETATM   17  C10 UNL     1      -2.983   2.442   1.266  1.00  0.00           C  
HETATM   18  C11 UNL     1      -3.621   1.741   2.252  1.00  0.00           C  
HETATM   19  C12 UNL     1      -4.924   2.053   2.620  1.00  0.00           C  
HETATM   20  C13 UNL     1      -5.629   3.087   2.004  1.00  0.00           C  
HETATM   21  O8  UNL     1      -6.913   3.408   2.353  1.00  0.00           O  
HETATM   22  C14 UNL     1      -5.001   3.803   1.010  1.00  0.00           C  
HETATM   23  O9  UNL     1      -5.630   4.838   0.356  1.00  0.00           O  
HETATM   24  C15 UNL     1      -3.733   3.470   0.680  1.00  0.00           C  
HETATM   25  O10 UNL     1      -1.082   3.138   0.028  1.00  0.00           O  
HETATM   26  C16 UNL     1       0.099   3.080  -0.499  1.00  0.00           C  
HETATM   27  C17 UNL     1       0.621   4.127  -1.255  1.00  0.00           C  
HETATM   28  C18 UNL     1       1.873   4.052  -1.807  1.00  0.00           C  
HETATM   29  O11 UNL     1       2.433   5.069  -2.567  1.00  0.00           O  
HETATM   30  C19 UNL     1       2.655   2.911  -1.619  1.00  0.00           C  
HETATM   31  C20 UNL     1       2.159   1.866  -0.877  1.00  0.00           C  
HETATM   32  O12 UNL     1       2.799   0.685  -0.602  1.00  0.00           O  
HETATM   33  C21 UNL     1       4.068   0.359  -1.045  1.00  0.00           C  
HETATM   34  O13 UNL     1       4.008  -0.842  -1.765  1.00  0.00           O  
HETATM   35  C22 UNL     1       5.242  -1.178  -2.290  1.00  0.00           C  
HETATM   36  C23 UNL     1       5.113  -2.533  -2.956  1.00  0.00           C  
HETATM   37  O14 UNL     1       4.180  -2.528  -3.976  1.00  0.00           O  
HETATM   38  C24 UNL     1       6.300  -1.302  -1.201  1.00  0.00           C  
HETATM   39  O15 UNL     1       7.148  -0.180  -1.244  1.00  0.00           O  
HETATM   40  C25 UNL     1       5.552  -1.221   0.122  1.00  0.00           C  
HETATM   41  O16 UNL     1       4.553  -2.199   0.186  1.00  0.00           O  
HETATM   42  C26 UNL     1       4.959   0.168   0.200  1.00  0.00           C  
HETATM   43  O17 UNL     1       6.042   1.066   0.146  1.00  0.00           O  
HETATM   44  C27 UNL     1       0.864   1.954  -0.311  1.00  0.00           C  
HETATM   45  H1  UNL     1      -2.170  -0.917   0.038  1.00  0.00           H  
HETATM   46  H2  UNL     1      -3.798  -1.912  -0.262  1.00  0.00           H  
HETATM   47  H3  UNL     1      -5.556  -2.759   2.106  1.00  0.00           H  
HETATM   48  H4  UNL     1      -5.856  -1.352   0.955  1.00  0.00           H  
HETATM   49  H5  UNL     1      -6.915  -3.515   0.447  1.00  0.00           H  
HETATM   50  H6  UNL     1      -3.999  -4.290   1.478  1.00  0.00           H  
HETATM   51  H7  UNL     1      -3.076  -5.217  -0.327  1.00  0.00           H  
HETATM   52  H8  UNL     1      -1.418  -4.517   1.298  1.00  0.00           H  
HETATM   53  H9  UNL     1      -1.429  -4.250   3.380  1.00  0.00           H  
HETATM   54  H10 UNL     1      -0.367  -2.257   1.926  1.00  0.00           H  
HETATM   55  H11 UNL     1      -0.725  -1.915  -0.696  1.00  0.00           H  
HETATM   56  H12 UNL     1      -3.089   0.950   2.779  1.00  0.00           H  
HETATM   57  H13 UNL     1      -5.401   1.482   3.400  1.00  0.00           H  
HETATM   58  H14 UNL     1      -7.402   4.161   1.892  1.00  0.00           H  
HETATM   59  H15 UNL     1      -5.214   5.378  -0.364  1.00  0.00           H  
HETATM   60  H16 UNL     1      -3.236   4.039  -0.111  1.00  0.00           H  
HETATM   61  H17 UNL     1       0.020   4.998  -1.397  1.00  0.00           H  
HETATM   62  H18 UNL     1       1.878   5.906  -2.713  1.00  0.00           H  
HETATM   63  H19 UNL     1       3.634   2.832  -2.041  1.00  0.00           H  
HETATM   64  H20 UNL     1       4.486   1.166  -1.664  1.00  0.00           H  
HETATM   65  H21 UNL     1       5.613  -0.464  -3.045  1.00  0.00           H  
HETATM   66  H22 UNL     1       4.814  -3.321  -2.235  1.00  0.00           H  
HETATM   67  H23 UNL     1       6.085  -2.869  -3.390  1.00  0.00           H  
HETATM   68  H24 UNL     1       3.304  -2.880  -3.681  1.00  0.00           H  
HETATM   69  H25 UNL     1       6.880  -2.233  -1.290  1.00  0.00           H  
HETATM   70  H26 UNL     1       7.383   0.070  -2.166  1.00  0.00           H  
HETATM   71  H27 UNL     1       6.223  -1.404   0.986  1.00  0.00           H  
HETATM   72  H28 UNL     1       3.650  -1.803   0.347  1.00  0.00           H  
HETATM   73  H29 UNL     1       4.391   0.324   1.122  1.00  0.00           H  
HETATM   74  H30 UNL     1       5.869   1.868   0.717  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   44
CONECT    3    4   16   16
CONECT    4    5
CONECT    5    6   14   45
CONECT    6    7
CONECT    7    8   10   46
CONECT    8    9   47   48
CONECT    9   49
CONECT   10   11   12   50
CONECT   11   51
CONECT   12   13   14   52
CONECT   13   53
CONECT   14   15   54
CONECT   15   55
CONECT   16   17   25
CONECT   17   18   18   24
CONECT   18   19   56
CONECT   19   20   20   57
CONECT   20   21   22
CONECT   21   58
CONECT   22   23   24   24
CONECT   23   59
CONECT   24   60
CONECT   25   26
CONECT   26   27   27   44
CONECT   27   28   61
CONECT   28   29   30   30
CONECT   29   62
CONECT   30   31   63
CONECT   31   32   44   44
CONECT   32   33
CONECT   33   34   42   64
CONECT   34   35
CONECT   35   36   38   65
CONECT   36   37   66   67
CONECT   37   68
CONECT   38   39   40   69
CONECT   39   70
CONECT   40   41   42   71
CONECT   41   72
CONECT   42   43   73
CONECT   43   74
END

HMDB0302543
     RDKit          3D
Quercetin 3,5-diglucoside
 74 78  0  0  0  0  0  0  0  0999 V2000
    1.0387   -0.1052    0.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3492    0.9173    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370    1.0318    0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3997   -0.0240    1.7018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0521   -1.1434    1.1167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2960   -1.4192    1.6414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9470   -2.2869    0.7699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4338   -2.3594    1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -3.2406    0.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091   -3.6425    0.8801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2274   -4.2256   -0.3824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753   -3.6014    1.5840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1418   -3.6644    2.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1688   -2.3779    1.1828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5894   -2.6571   -0.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384    2.1659    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9826    2.4416    1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6207    1.7414    2.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9242    2.0531    2.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6290    3.0875    2.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9131    3.4083    2.3532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0008    3.8032    1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6299    4.8385    0.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7331    3.4695    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816    3.1379    0.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987    3.0797   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212    4.1271   -1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726    4.0518   -1.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    5.0693   -2.5667 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6550    2.9108   -1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595    1.8658   -0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987    0.6853   -0.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676    0.3594   -1.0453 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0079   -0.8420   -1.7650 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2421   -1.1783   -2.2895 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1125   -2.5328   -2.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1796   -2.5284   -3.9758 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   -1.3016   -1.2013 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1478   -0.1795   -1.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5520   -1.2214    0.1223 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5526   -2.1989    0.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9585    0.1682    0.1999 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0419    1.0658    0.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638    1.9538   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1705   -0.9175    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983   -1.9125   -0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5557   -2.7586    2.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8556   -1.3522    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9145   -3.5150    0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9995   -4.2904    1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0758   -5.2170   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4184   -4.5166    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -4.2498    3.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3672   -2.2568    1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248   -1.9155   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894    0.9503    2.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4014    1.4820    3.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4016    4.1608    1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2140    5.3785   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359    4.0395   -0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0196    4.9975   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777    5.9057   -2.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337    2.8320   -2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4856    1.1660   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6127   -0.4640   -3.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8144   -3.3212   -2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0851   -2.8693   -3.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040   -2.8800   -3.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8803   -2.2334   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3830    0.0702   -2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228   -1.4040    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505   -1.8027    0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3911    0.3237    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8690    1.8678    0.7173 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
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 16 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 31 44  2  0
 44  2  1  0
 14  5  1  0
 24 17  1  0
 44 26  1  0
 42 33  1  0
  5 45  1  6
  7 46  1  6
  8 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  1
 11 51  1  0
 12 52  1  6
 13 53  1  0
 14 54  1  1
 15 55  1  0
 18 56  1  0
 19 57  1  0
 21 58  1  0
 23 59  1  0
 24 60  1  0
 27 61  1  0
 29 62  1  0
 30 63  1  0
 33 64  1  6
 35 65  1  6
 36 66  1  0
 36 67  1  0
 37 68  1  0
 38 69  1  6
 39 70  1  0
 40 71  1  1
 41 72  1  0
 42 73  1  1
 43 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₀O₁₇

Average Molecular Weight

626.5169

Monoisotopic Molecular Weight

626.148299534

IUPAC Name

2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-4-one

Traditional Name

2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-4-one

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=C3C(=O)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(OC3=CC(O)=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-13-5-9(30)4-12-16(13)19(35)25(24(40-12)8-1-2-10(31)11(32)3-8)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1

InChI Key

YOXWSUCVDVXAMX-DEFKTLOSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Pyran
Oxane
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Heteroaromatic compound
Vinylogous ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Alcohol
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302543)

Food

Fruit

Citrus

Lemon (FooDB: FOOD00054)

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	-0.83	ALOGPS
logP	-3.1	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	6.33	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	285.75 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	141.42 m³·mol⁻¹	ChemAxon
Polarizability	58.66 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]+	233.144	32859911
AllCCS	[M+H-H2O]+	231.986	32859911
AllCCS	[M+Na]+	234.47	32859911
AllCCS	[M+NH4]+	234.18	32859911
AllCCS	[M-H]-	229.981	32859911
AllCCS	[M+Na-2H]-	232.118	32859911
AllCCS	[M+HCOO]-	234.603	32859911
DeepCCS	[M+H]+	231.818	30932474
DeepCCS	[M-H]-	229.982	30932474
DeepCCS	[M-2H]-	264.016	30932474
DeepCCS	[M+Na]+	237.972	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.1159 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.67 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1105.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	210.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	83.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	182.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	75.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	338.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	337.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	957.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	633.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	156.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1116.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	223.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	262.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	620.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	568.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	484.5 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Quercetin 3,5-diglucoside,2TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5667.0	Semi standard non polar	33892256
Quercetin 3,5-diglucoside,2TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5189.0	Standard non polar	33892256
Quercetin 3,5-diglucoside,2TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	7856.2	Standard polar	33892256
Quercetin 3,5-diglucoside,2TBDMS,isomer #54	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC(O)=CC3=C2C(=O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(C2=CC=C(O)C(O)=C2)O3)O[C@H](CO)[C@H]1O	5661.5	Semi standard non polar	33892256
Quercetin 3,5-diglucoside,2TBDMS,isomer #54	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC(O)=CC3=C2C(=O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(C2=CC=C(O)C(O)=C2)O3)O[C@H](CO)[C@H]1O	5154.5	Standard non polar	33892256
Quercetin 3,5-diglucoside,2TBDMS,isomer #54	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC(O)=CC3=C2C(=O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(C2=CC=C(O)C(O)=C2)O3)O[C@H](CO)[C@H]1O	7886.0	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3,5-diglucoside 10V, Positive-QTOF	splash10-05mk-0001904000-6fc4d9676c9fead6abde	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3,5-diglucoside 20V, Positive-QTOF	splash10-0udj-0118900000-02d50d7114dd3ffb859f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3,5-diglucoside 40V, Positive-QTOF	splash10-0udi-0429410000-2228226119a95f9162c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3,5-diglucoside 10V, Negative-QTOF	splash10-01t9-1202938000-7bb485273e5cf7088a8e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3,5-diglucoside 20V, Negative-QTOF	splash10-03dj-1222911000-0e3f30d0d6ad9caf858b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3,5-diglucoside 40V, Negative-QTOF	splash10-0gxy-4579410000-5302655b683a2f50013d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3,5-diglucoside 10V, Positive-QTOF	splash10-014i-0000902000-eabf540302c6d2302496	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3,5-diglucoside 20V, Positive-QTOF	splash10-0190-0000909000-0960e18ac87c6fb19ef1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3,5-diglucoside 40V, Positive-QTOF	splash10-014i-0000900000-ab6c9730050acb7a41bb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3,5-diglucoside 10V, Negative-QTOF	splash10-004i-0000009000-1f8d504a98f308016336	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3,5-diglucoside 20V, Negative-QTOF	splash10-01t9-0000509000-7a7b4a5307be90e787c3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3,5-diglucoside 40V, Negative-QTOF	splash10-03di-0000900000-a1d54dada4bd8ad36264	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

FDB005063

KNApSAcK ID

Not Available

Chemspider ID

59696347

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5320836

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 3,5-diglucoside (HMDB0302543)

MOL for HMDB0302543 (Quercetin 3,5-diglucoside)

3D MOL for HMDB0302543 (Quercetin 3,5-diglucoside)

3D SDF for HMDB0302543 (Quercetin 3,5-diglucoside)

3D-SDF for HMDB0302543 (Quercetin 3,5-diglucoside)

PDB for HMDB0302543 (Quercetin 3,5-diglucoside)

3D PDB for HMDB0302543 (Quercetin 3,5-diglucoside)

SMILES for HMDB0302543 (Quercetin 3,5-diglucoside)

INCHI for HMDB0302543 (Quercetin 3,5-diglucoside)

Structure for HMDB0302543 (Quercetin 3,5-diglucoside)

3D Structure for HMDB0302543 (Quercetin 3,5-diglucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra