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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 21:25:26 UTC

Update Date

2021-09-23 21:25:31 UTC

HMDB ID

HMDB0302881

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Quercetin 3-O-alpha-D-galactoside

Description

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

Structure

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

  Mrv0541 02241220372D          

 33 36  0  0  0  0            999 V2000
   -7.1203    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    4.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    4.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    4.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5492    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    0.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9768   -0.7788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2624   -1.1913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5479   -0.7788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5479    0.0462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2624    0.4587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2624    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -1.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624   -2.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913   -1.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913   -2.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334    0.4587    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
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
  2 21  1  0  0  0  0
  4 18  1  0  0  0  0
 16 19  1  0  0  0  0
  9 28  1  0  0  0  0
 12 20  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 26 33  1  1  0  0  0
 25 29  1  6  0  0  0
 24 30  1  6  0  0  0
 23 31  1  6  0  0  0
 31 32  1  0  0  0  0
M  END

HMDB0302881
     RDKit          3D
Quercetin 3-O-alpha-D-galactoside
 53 56  0  0  0  0  0  0  0  0999 V2000
    0.6822    2.4778   -0.9325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268    1.9514   -0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797    0.6573   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945    0.0652    0.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666   -0.7968   -0.7135 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1556   -1.6555    0.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184   -0.8989    1.0842 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2189   -1.7212    2.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -2.2825    2.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0158   -0.2457    0.4626 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9141   -1.2197    0.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    0.6042   -0.7043 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6940    0.8369   -1.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5534   -0.1298   -1.5423 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1445    0.5460   -2.6394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955    0.1238    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9410   -1.1723    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1864   -1.7581    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455   -2.9714    0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274   -3.6643    1.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645   -4.9103    2.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765   -3.1362    1.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675   -3.8619    2.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0400   -1.8936    1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7928    0.8281   -0.3208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644    2.0171   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9224    2.6970   -1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062    3.9530   -1.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0899    4.6094   -1.9907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7159    4.5484   -1.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939    3.9216   -1.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    4.5770   -1.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5524    2.6645   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914   -1.3753   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754   -0.0769    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -2.5351    1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8338   -1.0528    2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586   -1.7270    3.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5103    0.4371    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5439   -0.7982   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942    1.5915   -0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591    0.2010   -2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1423   -1.0324   -1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864    0.4662   -2.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413   -1.2273   -0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5403   -3.3580    0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8901   -5.2924    2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919   -4.7519    2.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573   -1.5566    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8883    2.2182   -0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4868    5.1788   -1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6703    5.5418   -2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833    4.3886   -1.7529 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
 31 33  2  0
 33  2  1  0
 14  5  1  0
 24 17  1  0
 33 26  1  0
  5 34  1  6
  7 35  1  1
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  1
 11 40  1  0
 12 41  1  1
 13 42  1  0
 14 43  1  6
 15 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
 23 48  1  0
 24 49  1  0
 27 50  1  0
 29 51  1  0
 30 52  1  0
 32 53  1  0
M  END

  Mrv0541 02241220372D          

 33 36  0  0  0  0            999 V2000
   -7.1203    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    4.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    4.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    4.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5492    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    0.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9768   -0.7788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2624   -1.1913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5479   -0.7788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5479    0.0462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2624    0.4587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2624    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -1.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624   -2.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913   -1.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913   -2.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334    0.4587    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
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
  2 21  1  0  0  0  0
  4 18  1  0  0  0  0
 16 19  1  0  0  0  0
  9 28  1  0  0  0  0
 12 20  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 26 33  1  1  0  0  0
 25 29  1  6  0  0  0
 24 30  1  6  0  0  0
 23 31  1  6  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302881

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21-/m0/s1

> <INCHI_KEY>
OVSQVDMCBVZWGM-FOZFMQHWSA-N

> <FORMULA>
C21H20O12

> <MOLECULAR_WEIGHT>
464.3763

> <EXACT_MASS>
464.095476104

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
43.526312022861816

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
-0.14483529600000053

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.451132413577925

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433961705491324

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109237118166

> <JCHEM_POLAR_SURFACE_AREA>
206.6

> <JCHEM_REFRACTIVITY>
109.27549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302881
     RDKit          3D
Quercetin 3-O-alpha-D-galactoside
 53 56  0  0  0  0  0  0  0  0999 V2000
    0.6822    2.4778   -0.9325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268    1.9514   -0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797    0.6573   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945    0.0652    0.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666   -0.7968   -0.7135 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1556   -1.6555    0.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184   -0.8989    1.0842 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2189   -1.7212    2.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -2.2825    2.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0158   -0.2457    0.4626 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9141   -1.2197    0.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    0.6042   -0.7043 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6940    0.8369   -1.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5534   -0.1298   -1.5423 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1445    0.5460   -2.6394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955    0.1238    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9410   -1.1723    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1864   -1.7581    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455   -2.9714    0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274   -3.6643    1.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645   -4.9103    2.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765   -3.1362    1.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675   -3.8619    2.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0400   -1.8936    1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7928    0.8281   -0.3208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644    2.0171   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9224    2.6970   -1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062    3.9530   -1.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0899    4.6094   -1.9907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7159    4.5484   -1.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939    3.9216   -1.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    4.5770   -1.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5524    2.6645   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914   -1.3753   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754   -0.0769    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -2.5351    1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8338   -1.0528    2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586   -1.7270    3.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5103    0.4371    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5439   -0.7982   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942    1.5915   -0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591    0.2010   -2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1423   -1.0324   -1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864    0.4662   -2.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413   -1.2273   -0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5403   -3.3580    0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8901   -5.2924    2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919   -4.7519    2.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573   -1.5566    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8883    2.2182   -0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4868    5.1788   -1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6703    5.5418   -2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833    4.3886   -1.7529 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
 31 33  2  0
 33  2  1  0
 14  5  1  0
 24 17  1  0
 33 26  1  0
  5 34  1  6
  7 35  1  1
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  1
 11 40  1  0
 12 41  1  1
 13 42  1  0
 14 43  1  6
 15 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
 23 48  1  0
 24 49  1  0
 27 50  1  0
 29 51  1  0
 30 52  1  0
 32 53  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -13.291   5.476   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.625   4.706   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.625   3.166   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.291   2.396   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.957   3.166   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.957   4.706   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -10.624   5.476   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.624   2.396   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.290   3.166   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.290   4.706   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.956   5.476   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.623   7.786   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.956   7.016   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.623   4.706   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.289   5.476   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.289   7.016   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.624   0.856   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -13.291   0.856   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.955   7.786   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.623   9.326   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -15.959   5.476   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -9.290   0.086   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -9.290  -1.454   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.956  -2.224   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.623  -1.454   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.623   0.086   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.956   0.856   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -7.956   2.396   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.289  -2.224   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -7.956  -3.764   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -10.624  -2.224   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -10.624  -3.764   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -5.289   0.856   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10   28                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   20                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   19                                                  
CONECT   17    8                                                            
CONECT   18    4                                                            
CONECT   19   16                                                            
CONECT   20   12                                                            
CONECT   21    2                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   33                                                  
CONECT   27   22   26   28                                                  
CONECT   28    9   27                                                       
CONECT   29   25                                                            
CONECT   30   24                                                            
CONECT   31   23   32                                                       
CONECT   32   31                                                            
CONECT   33   26                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0302881
HETATM    1  O1  UNL     1       0.682   2.478  -0.933  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.427   1.951  -0.741  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.480   0.657  -0.194  1.00  0.00           C  
HETATM    4  O2  UNL     1       0.695   0.065   0.071  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.467  -0.797  -0.713  1.00  0.00           C  
HETATM    6  O3  UNL     1       2.156  -1.656   0.132  1.00  0.00           O  
HETATM    7  C4  UNL     1       2.818  -0.899   1.084  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.219  -1.721   2.304  1.00  0.00           C  
HETATM    9  O4  UNL     1       2.143  -2.282   2.957  1.00  0.00           O  
HETATM   10  C6  UNL     1       4.016  -0.246   0.463  1.00  0.00           C  
HETATM   11  O5  UNL     1       4.914  -1.220   0.052  1.00  0.00           O  
HETATM   12  C7  UNL     1       3.540   0.604  -0.704  1.00  0.00           C  
HETATM   13  O6  UNL     1       4.694   0.837  -1.490  1.00  0.00           O  
HETATM   14  C8  UNL     1       2.553  -0.130  -1.542  1.00  0.00           C  
HETATM   15  O7  UNL     1       2.144   0.546  -2.639  1.00  0.00           O  
HETATM   16  C9  UNL     1      -1.696   0.124   0.007  1.00  0.00           C  
HETATM   17  C10 UNL     1      -1.941  -1.172   0.555  1.00  0.00           C  
HETATM   18  C11 UNL     1      -3.186  -1.758   0.408  1.00  0.00           C  
HETATM   19  C12 UNL     1      -3.546  -2.971   0.940  1.00  0.00           C  
HETATM   20  C13 UNL     1      -2.627  -3.664   1.668  1.00  0.00           C  
HETATM   21  O8  UNL     1      -2.965  -4.910   2.225  1.00  0.00           O  
HETATM   22  C14 UNL     1      -1.377  -3.136   1.849  1.00  0.00           C  
HETATM   23  O9  UNL     1      -0.468  -3.862   2.591  1.00  0.00           O  
HETATM   24  C15 UNL     1      -1.040  -1.894   1.293  1.00  0.00           C  
HETATM   25  O10 UNL     1      -2.793   0.828  -0.321  1.00  0.00           O  
HETATM   26  C16 UNL     1      -2.764   2.017  -0.827  1.00  0.00           C  
HETATM   27  C17 UNL     1      -3.922   2.697  -1.146  1.00  0.00           C  
HETATM   28  C18 UNL     1      -3.906   3.953  -1.681  1.00  0.00           C  
HETATM   29  O11 UNL     1      -5.090   4.609  -1.991  1.00  0.00           O  
HETATM   30  C19 UNL     1      -2.716   4.548  -1.905  1.00  0.00           C  
HETATM   31  C20 UNL     1      -1.494   3.922  -1.606  1.00  0.00           C  
HETATM   32  O12 UNL     1      -0.344   4.577  -1.857  1.00  0.00           O  
HETATM   33  C21 UNL     1      -1.552   2.664  -1.072  1.00  0.00           C  
HETATM   34  H1  UNL     1       0.891  -1.375  -1.441  1.00  0.00           H  
HETATM   35  H2  UNL     1       2.175  -0.077   1.486  1.00  0.00           H  
HETATM   36  H3  UNL     1       3.879  -2.535   1.943  1.00  0.00           H  
HETATM   37  H4  UNL     1       3.834  -1.053   2.937  1.00  0.00           H  
HETATM   38  H5  UNL     1       1.759  -1.727   3.662  1.00  0.00           H  
HETATM   39  H6  UNL     1       4.510   0.437   1.177  1.00  0.00           H  
HETATM   40  H7  UNL     1       5.544  -0.798  -0.586  1.00  0.00           H  
HETATM   41  H8  UNL     1       3.194   1.591  -0.388  1.00  0.00           H  
HETATM   42  H9  UNL     1       4.759   0.201  -2.225  1.00  0.00           H  
HETATM   43  H10 UNL     1       3.142  -1.032  -1.944  1.00  0.00           H  
HETATM   44  H11 UNL     1       1.186   0.466  -2.781  1.00  0.00           H  
HETATM   45  H12 UNL     1      -3.941  -1.227  -0.171  1.00  0.00           H  
HETATM   46  H13 UNL     1      -4.540  -3.358   0.778  1.00  0.00           H  
HETATM   47  H14 UNL     1      -3.890  -5.292   2.086  1.00  0.00           H  
HETATM   48  H15 UNL     1      -0.692  -4.752   2.996  1.00  0.00           H  
HETATM   49  H16 UNL     1      -0.057  -1.557   1.523  1.00  0.00           H  
HETATM   50  H17 UNL     1      -4.888   2.218  -0.967  1.00  0.00           H  
HETATM   51  H18 UNL     1      -5.487   5.179  -1.241  1.00  0.00           H  
HETATM   52  H19 UNL     1      -2.670   5.542  -2.327  1.00  0.00           H  
HETATM   53  H20 UNL     1       0.583   4.389  -1.753  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   33
CONECT    3    4   16   16
CONECT    4    5
CONECT    5    6   14   34
CONECT    6    7
CONECT    7    8   10   35
CONECT    8    9   36   37
CONECT    9   38
CONECT   10   11   12   39
CONECT   11   40
CONECT   12   13   14   41
CONECT   13   42
CONECT   14   15   43
CONECT   15   44
CONECT   16   17   25
CONECT   17   18   18   24
CONECT   18   19   45
CONECT   19   20   20   46
CONECT   20   21   22
CONECT   21   47
CONECT   22   23   24   24
CONECT   23   48
CONECT   24   49
CONECT   25   26
CONECT   26   27   27   33
CONECT   27   28   50
CONECT   28   29   30   30
CONECT   29   51
CONECT   30   31   52
CONECT   31   32   33   33
CONECT   32   53
END

HMDB0302881
     RDKit          3D
Quercetin 3-O-alpha-D-galactoside
 53 56  0  0  0  0  0  0  0  0999 V2000
    0.6822    2.4778   -0.9325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268    1.9514   -0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797    0.6573   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945    0.0652    0.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666   -0.7968   -0.7135 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1556   -1.6555    0.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184   -0.8989    1.0842 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2189   -1.7212    2.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -2.2825    2.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0158   -0.2457    0.4626 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9141   -1.2197    0.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    0.6042   -0.7043 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6940    0.8369   -1.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5534   -0.1298   -1.5423 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1445    0.5460   -2.6394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955    0.1238    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9410   -1.1723    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1864   -1.7581    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455   -2.9714    0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274   -3.6643    1.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645   -4.9103    2.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765   -3.1362    1.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675   -3.8619    2.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0400   -1.8936    1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7928    0.8281   -0.3208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644    2.0171   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9224    2.6970   -1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062    3.9530   -1.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0899    4.6094   -1.9907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7159    4.5484   -1.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939    3.9216   -1.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    4.5770   -1.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5524    2.6645   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914   -1.3753   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754   -0.0769    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -2.5351    1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8338   -1.0528    2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586   -1.7270    3.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5103    0.4371    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5439   -0.7982   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942    1.5915   -0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591    0.2010   -2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1423   -1.0324   -1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864    0.4662   -2.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413   -1.2273   -0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5403   -3.3580    0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8901   -5.2924    2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919   -4.7519    2.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573   -1.5566    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8883    2.2182   -0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4868    5.1788   -1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6703    5.5418   -2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833    4.3886   -1.7529 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
 31 33  2  0
 33  2  1  0
 14  5  1  0
 24 17  1  0
 33 26  1  0
  5 34  1  6
  7 35  1  1
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  1
 11 40  1  0
 12 41  1  1
 13 42  1  0
 14 43  1  6
 15 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
 23 48  1  0
 24 49  1  0
 27 50  1  0
 29 51  1  0
 30 52  1  0
 32 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Quercetin 3-O-a-L-galactoside	Generator
Quercetin 3-O-α-L-galactoside	Generator
Quercetin 3-O-a-L-galactoside	Generator
Quercetin 3-O-α-L-galactoside	Generator
Quercetin 3-O-a-D-galactoside	Generator
Quercetin 3-O-α-D-galactoside	Generator

Chemical Formula

C₂₁H₂₀O₁₂

Average Molecular Weight

464.3763

Monoisotopic Molecular Weight

464.095476104

IUPAC Name

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

Traditional Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3S,4R,5S,6S)-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=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@@H](O)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21-/m0/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (FooDB: )

Food

Fruit

Pome

Pear (FooDB: FOOD00152)

Berry

Red raspberry (FooDB: FOOD00162)

Herb and spice

Herb

Sweet bay (FooDB: FOOD00097)

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	0.47	ALOGPS
logP	-0.14	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	206.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	109.28 m³·mol⁻¹	ChemAxon
Polarizability	43.53 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	204.898	32859911
AllCCS	[M+H-H2O]+	202.537	32859911
AllCCS	[M+Na]+	207.686	32859911
AllCCS	[M+NH4]+	207.067	32859911
AllCCS	[M-H]-	202.097	32859911
AllCCS	[M+Na-2H]-	202.447	32859911
AllCCS	[M+HCOO]-	202.986	32859911
DeepCCS	[M+H]+	197.829	30932474
DeepCCS	[M-H]-	195.44	30932474
DeepCCS	[M-2H]-	228.698	30932474
DeepCCS	[M+Na]+	203.742	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-alpha-D-galactoside 10V, Positive-QTOF	splash10-0uxr-0238900000-84d67141521459a118c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-alpha-D-galactoside 20V, Positive-QTOF	splash10-0udi-0269100000-855726a927e888161d78	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-alpha-D-galactoside 40V, Positive-QTOF	splash10-0f79-2962000000-bc39b0d9e5586054d85f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-alpha-D-galactoside 10V, Negative-QTOF	splash10-0ik9-1306900000-12c0a6f0c9db05e8c9bd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-alpha-D-galactoside 20V, Negative-QTOF	splash10-0udi-2439200000-fc56cb8d8bcb486e96a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-alpha-D-galactoside 40V, Negative-QTOF	splash10-0zfr-6963000000-3bde95e6420d1d4a73e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-alpha-D-galactoside 10V, Positive-QTOF	splash10-0udi-0009200000-ec9198dd1ba084d04cbe	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-alpha-D-galactoside 20V, Positive-QTOF	splash10-0vi0-0009900000-aaa76d4e3583ff79b238	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-alpha-D-galactoside 40V, Positive-QTOF	splash10-0udi-0009000000-58b2754f892c40f07699	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-alpha-D-galactoside 10V, Negative-QTOF	splash10-03di-0000900000-6f2eeefe1c293318bcf5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-alpha-D-galactoside 20V, Negative-QTOF	splash10-0ik9-0005900000-bf5910d7b15c31ad49e0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-alpha-D-galactoside 40V, Negative-QTOF	splash10-0udi-0019100000-bc657e885ad678c47e43	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

FDB006655

KNApSAcK ID

Not Available

Chemspider ID

59696382

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25079947

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Quercetin 3-O-alpha-D-galactoside (HMDB0302881)

MOL for HMDB0302881 (Quercetin 3-O-alpha-D-galactoside)

3D MOL for HMDB0302881 (Quercetin 3-O-alpha-D-galactoside)

3D SDF for HMDB0302881 (Quercetin 3-O-alpha-D-galactoside)

3D-SDF for HMDB0302881 (Quercetin 3-O-alpha-D-galactoside)

PDB for HMDB0302881 (Quercetin 3-O-alpha-D-galactoside)

3D PDB for HMDB0302881 (Quercetin 3-O-alpha-D-galactoside)

SMILES for HMDB0302881 (Quercetin 3-O-alpha-D-galactoside)

INCHI for HMDB0302881 (Quercetin 3-O-alpha-D-galactoside)

Structure for HMDB0302881 (Quercetin 3-O-alpha-D-galactoside)

3D Structure for HMDB0302881 (Quercetin 3-O-alpha-D-galactoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra