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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-12 03:41:46 UTC

Update Date

2022-03-07 02:57:11 UTC

HMDB ID

HMDB0041770

Secondary Accession Numbers

HMDB41770

Metabolite Identification

Common Name

Quercetin 3'-sulfate

Description

Quercetin 3'-sulfate belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. Quercetin 3'-sulfate has been detected, but not quantified in, several different foods, such as asparagus (Asparagus officinalis), epazotes (Dysphania ambrosioides), yautia (Xanthosoma sagittifolium), pears (Pyrus communis), and greenthread teas (Thelesperma). This could make quercetin 3'-sulfate a potential biomarker for the consumption of these foods. Quercetin 3'-sulfate is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Quercetin 3'-sulfate.

Structure

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


  Mrv1652309042000392D          

 26 28  0  0  0  0            999 V2000
   -0.6595    0.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595    1.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    2.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694    1.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694    0.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    0.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550   -0.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839    0.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839   -0.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984    0.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984    1.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839    2.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128    0.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740    2.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128    2.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3418    2.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    1.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128    3.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    3.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3418    3.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563    1.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563    3.4211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563    0.9461    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563    0.1211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8813    0.9461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313    0.9461    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
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 10 13  1  0  0  0  0
  2 14  1  0  0  0  0
 11 15  1  0  0  0  0
 17 15  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
M  END

HMDB0041770
     RDKit          3D
Quercetin 3'-sulfate
 36 38  0  0  0  0  0  0  0  0999 V2000
    3.6714   -1.9253   -1.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938   -1.1741   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470   -1.3715   -1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686   -2.3813   -2.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -0.6102   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9933   -0.7263   -1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257   -1.6463   -1.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028   -1.6768   -2.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7671   -0.7972   -1.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1312   -0.8407   -1.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2109    0.1310   -0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0516    1.0411   -0.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7656    0.7254    1.4979 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.1259   -0.5436    2.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2414    0.5713    1.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4644    1.9983    2.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8717    0.1869   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940    0.3402    0.1453 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223    0.5755    0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    1.5977    1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    1.8603    1.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7925    2.9082    2.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6303    1.1311    1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3789    0.0823    0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4548   -0.6282    0.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840   -0.1685    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -3.0160   -2.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904   -2.3600   -2.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593   -2.4325   -2.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7194   -0.1670   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5573    2.3383    2.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690    0.9427    0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4616    2.2202    1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9809    3.8530    2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6357    1.3317    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5838   -1.3698   -0.5519 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
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 11 17  2  0
  5 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26  2  1  0
 17  6  1  0
 26 19  1  0
  4 27  1  0
  7 28  1  0
  8 29  1  0
 10 30  1  0
 16 31  1  0
 17 32  1  0
 20 33  1  0
 22 34  1  0
 23 35  1  0
 25 36  1  0
M  END


  Mrv1652309042000392D          

 26 28  0  0  0  0            999 V2000
   -0.6595    0.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595    1.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    2.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694    1.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694    0.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    0.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550   -0.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839    0.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839   -0.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984    0.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984    1.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839    2.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128    0.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740    2.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128    2.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3418    2.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    1.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128    3.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    3.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3418    3.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563    1.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563    3.4211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563    0.9461    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563    0.1211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8813    0.9461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313    0.9461    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
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 10 13  1  0  0  0  0
  2 14  1  0  0  0  0
 11 15  1  0  0  0  0
 17 15  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041770

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(OS(O)(=O)=O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O10S/c16-7-4-9(18)12-11(5-7)24-15(14(20)13(12)19)6-1-2-8(17)10(3-6)25-26(21,22)23/h1-5,16-18,20H,(H,21,22,23)

> <INCHI_KEY>
OSCLBBUATYLBQA-UHFFFAOYSA-N

> <FORMULA>
C15H10O10S

> <MOLECULAR_WEIGHT>
382.299

> <EXACT_MASS>
381.99946723

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
33.72629775926198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
2.330986117666667

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.379838027559403

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.6333471731434743

> <JCHEM_PKA_STRONGEST_BASIC>
-4.099795737806823

> <JCHEM_POLAR_SURFACE_AREA>
170.82

> <JCHEM_REFRACTIVITY>
86.85399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quercetin 3'-O-sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041770
     RDKit          3D
Quercetin 3'-sulfate
 36 38  0  0  0  0  0  0  0  0999 V2000
    3.6714   -1.9253   -1.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938   -1.1741   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470   -1.3715   -1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686   -2.3813   -2.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -0.6102   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9933   -0.7263   -1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257   -1.6463   -1.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028   -1.6768   -2.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7671   -0.7972   -1.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1312   -0.8407   -1.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2109    0.1310   -0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0516    1.0411   -0.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7656    0.7254    1.4979 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.1259   -0.5436    2.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2414    0.5713    1.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4644    1.9983    2.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8717    0.1869   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940    0.3402    0.1453 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223    0.5755    0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    1.5977    1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    1.8603    1.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7925    2.9082    2.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6303    1.1311    1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3789    0.0823    0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4548   -0.6282    0.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840   -0.1685    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -3.0160   -2.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904   -2.3600   -2.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593   -2.4325   -2.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7194   -0.1670   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5573    2.3383    2.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690    0.9427    0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4616    2.2202    1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9809    3.8530    2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6357    1.3317    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5838   -1.3698   -0.5519 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
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 11 17  2  0
  5 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26  2  1  0
 17  6  1  0
 26 19  1  0
  4 27  1  0
  7 28  1  0
  8 29  1  0
 10 30  1  0
 16 31  1  0
 17 32  1  0
 20 33  1  0
 22 34  1  0
 23 35  1  0
 25 36  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      -1.231   1.766   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.231   3.306   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.103   4.076   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.436   3.306   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.436   1.766   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.103   0.996   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.103  -0.544   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.770   0.996   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.770  -0.544   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.104   1.766   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.104   3.306   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.770   4.076   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.437   0.996   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.565   4.076   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.437   4.076   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.105   4.076   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.771   3.306   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.437   5.616   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.771   6.386   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.105   5.616   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.438   3.306   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.438   6.386   0.000  0.00  0.00           O+0
HETATM   23  S   UNK     0       9.438   1.766   0.000  0.00  0.00           S+0
HETATM   24  O   UNK     0       9.438   0.226   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.978   1.766   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.898   1.766   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   13                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11    4                                                       
CONECT   13   10                                                            
CONECT   14    2                                                            
CONECT   15   11   17   18                                                  
CONECT   16   17   20   21                                                  
CONECT   17   15   16                                                       
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   16   22                                                  
CONECT   21   16   23                                                       
CONECT   22   20                                                            
CONECT   23   21   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0041770
HETATM    1  O1  UNL     1       3.671  -1.925  -1.304  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.794  -1.174  -0.812  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.447  -1.371  -1.180  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.169  -2.381  -2.063  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.426  -0.610  -0.701  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.993  -0.726  -1.013  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.526  -1.646  -1.859  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.903  -1.677  -2.094  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.767  -0.797  -1.493  1.00  0.00           C  
HETATM   10  O3  UNL     1      -5.131  -0.841  -1.736  1.00  0.00           O  
HETATM   11  C8  UNL     1      -3.211   0.131  -0.636  1.00  0.00           C  
HETATM   12  O4  UNL     1      -4.052   1.041  -0.006  1.00  0.00           O  
HETATM   13  S1  UNL     1      -4.766   0.725   1.498  1.00  0.00           S  
HETATM   14  O5  UNL     1      -4.126  -0.544   2.040  1.00  0.00           O  
HETATM   15  O6  UNL     1      -6.241   0.571   1.333  1.00  0.00           O  
HETATM   16  O7  UNL     1      -4.464   1.998   2.583  1.00  0.00           O  
HETATM   17  C9  UNL     1      -1.872   0.187  -0.386  1.00  0.00           C  
HETATM   18  O8  UNL     1       0.794   0.340   0.145  1.00  0.00           O  
HETATM   19  C10 UNL     1       2.022   0.575   0.527  1.00  0.00           C  
HETATM   20  C11 UNL     1       2.278   1.598   1.417  1.00  0.00           C  
HETATM   21  C12 UNL     1       3.557   1.860   1.829  1.00  0.00           C  
HETATM   22  O9  UNL     1       3.792   2.908   2.737  1.00  0.00           O  
HETATM   23  C13 UNL     1       4.630   1.131   1.385  1.00  0.00           C  
HETATM   24  C14 UNL     1       4.379   0.082   0.474  1.00  0.00           C  
HETATM   25  O10 UNL     1       5.455  -0.628   0.046  1.00  0.00           O  
HETATM   26  C15 UNL     1       3.084  -0.169   0.069  1.00  0.00           C  
HETATM   27  H1  UNL     1       1.787  -3.016  -2.497  1.00  0.00           H  
HETATM   28  H2  UNL     1      -0.890  -2.360  -2.357  1.00  0.00           H  
HETATM   29  H3  UNL     1      -3.259  -2.433  -2.777  1.00  0.00           H  
HETATM   30  H4  UNL     1      -5.719  -0.167  -1.264  1.00  0.00           H  
HETATM   31  H5  UNL     1      -3.557   2.338   2.423  1.00  0.00           H  
HETATM   32  H6  UNL     1      -1.469   0.943   0.304  1.00  0.00           H  
HETATM   33  H7  UNL     1       1.462   2.220   1.811  1.00  0.00           H  
HETATM   34  H8  UNL     1       3.981   3.853   2.404  1.00  0.00           H  
HETATM   35  H9  UNL     1       5.636   1.332   1.704  1.00  0.00           H  
HETATM   36  H10 UNL     1       5.584  -1.370  -0.552  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   26
CONECT    3    4    5    5
CONECT    4   27
CONECT    5    6   18
CONECT    6    7    7   17
CONECT    7    8   28
CONECT    8    9    9   29
CONECT    9   10   11
CONECT   10   30
CONECT   11   12   17   17
CONECT   12   13
CONECT   13   14   14   15   15
CONECT   13   16
CONECT   16   31
CONECT   17   32
CONECT   18   19
CONECT   19   20   20   26
CONECT   20   21   33
CONECT   21   22   23   23
CONECT   22   34
CONECT   23   24   35
CONECT   24   25   26   26
CONECT   25   36
END

HMDB0041770
     RDKit          3D
Quercetin 3'-sulfate
 36 38  0  0  0  0  0  0  0  0999 V2000
    3.6714   -1.9253   -1.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938   -1.1741   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470   -1.3715   -1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686   -2.3813   -2.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -0.6102   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9933   -0.7263   -1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257   -1.6463   -1.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028   -1.6768   -2.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7671   -0.7972   -1.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1312   -0.8407   -1.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2109    0.1310   -0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0516    1.0411   -0.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7656    0.7254    1.4979 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.1259   -0.5436    2.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2414    0.5713    1.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4644    1.9983    2.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8717    0.1869   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940    0.3402    0.1453 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223    0.5755    0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    1.5977    1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    1.8603    1.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7925    2.9082    2.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6303    1.1311    1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3789    0.0823    0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4548   -0.6282    0.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840   -0.1685    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -3.0160   -2.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904   -2.3600   -2.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593   -2.4325   -2.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7194   -0.1670   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5573    2.3383    2.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690    0.9427    0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4616    2.2202    1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9809    3.8530    2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6357    1.3317    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5838   -1.3698   -0.5519 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
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 11 17  2  0
  5 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26  2  1  0
 17  6  1  0
 26 19  1  0
  4 27  1  0
  7 28  1  0
  8 29  1  0
 10 30  1  0
 16 31  1  0
 17 32  1  0
 20 33  1  0
 22 34  1  0
 23 35  1  0
 25 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Quercetin 3'-sulfuric acid	Generator
Quercetin 3'-sulphate	Generator
Quercetin 3'-sulphuric acid	Generator
Quercetin 3'-O-sulfate	HMDB
Quercetin 3'-O-sulphate	HMDB
Quercetin-3'-sulfate	MeSH

Chemical Formula

C₁₅H₁₀O₁₀S

Average Molecular Weight

382.299

Monoisotopic Molecular Weight

381.99946723

IUPAC Name

[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl]oxidanesulfonic acid

Traditional Name

quercetin 3'-O-sulfate

CAS Registry Number

Not Available

SMILES

OC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(OS(O)(=O)=O)=C(O)C=C1

InChI Identifier

InChI=1S/C15H10O10S/c16-7-4-9(18)12-11(5-7)24-15(14(20)13(12)19)6-1-2-8(17)10(3-6)25-26(21,22)23/h1-5,16-18,20H,(H,21,22,23)

InChI Key

OSCLBBUATYLBQA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavonols

Alternative Parents

Substituents

3-hydroxyflavone
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Chromone
Phenylsulfate
Arylsulfate
Benzopyran
1-benzopyran
Phenoxy compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Pyran
Organic sulfuric acid or derivatives
Vinylogous acid
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Polyol
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12112306 )

Ontology

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
Water Solubility	0.52 g/L	ALOGPS
logP	0.65	ALOGPS
logP	2.33	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	-2.6	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	170.82 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	86.85 m³·mol⁻¹	ChemAxon
Polarizability	33.73 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	182.876	30932474
DeepCCS	[M-H]-	180.518	30932474
DeepCCS	[M-2H]-	214.682	30932474
DeepCCS	[M+Na]+	189.715	30932474
AllCCS	[M+H]+	183.4	32859911
AllCCS	[M+H-H2O]+	180.3	32859911
AllCCS	[M+NH4]+	186.3	32859911
AllCCS	[M+Na]+	187.1	32859911
AllCCS	[M-H]-	176.3	32859911
AllCCS	[M+Na-2H]-	175.7	32859911
AllCCS	[M+HCOO]-	175.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.82 minutes	32390414
Predicted by Siyang on May 30, 2022	12.9464 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.68 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	30.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2074.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	288.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	108.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	171.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	263.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	577.5 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	650.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	138.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	913.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	434.9 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	1714.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	310.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	381.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	613.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	150.7 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	253.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Quercetin 3'-sulfate	OC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(OS(O)(=O)=O)=C(O)C=C1	5780.2	Standard polar	33892256
Quercetin 3'-sulfate	OC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(OS(O)(=O)=O)=C(O)C=C1	2864.7	Standard non polar	33892256
Quercetin 3'-sulfate	OC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(OS(O)(=O)=O)=C(O)C=C1	3584.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Quercetin 3'-sulfate,1TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O)C(OS(=O)(=O)O)=C3)OC2=C1	3637.3	Semi standard non polar	33892256
Quercetin 3'-sulfate,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C(OS(=O)(=O)O)=C1)O2	3547.4	Semi standard non polar	33892256
Quercetin 3'-sulfate,1TMS,isomer #3	C[Si](C)(C)OC1=C(C2=CC=C(O)C(OS(=O)(=O)O)=C2)OC2=CC(O)=CC(O)=C2C1=O	3575.7	Semi standard non polar	33892256
Quercetin 3'-sulfate,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1OS(=O)(=O)O	3569.7	Semi standard non polar	33892256
Quercetin 3'-sulfate,1TMS,isomer #5	C[Si](C)(C)OS(=O)(=O)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	3655.8	Semi standard non polar	33892256
Quercetin 3'-sulfate,2TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C(OS(=O)(=O)O)=C3)OC2=C1	3559.2	Semi standard non polar	33892256
Quercetin 3'-sulfate,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	3588.7	Semi standard non polar	33892256
Quercetin 3'-sulfate,2TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C(OS(=O)(=O)O)=C3)OC2=C1	3530.8	Semi standard non polar	33892256
Quercetin 3'-sulfate,2TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C3)OC2=C1	3560.5	Semi standard non polar	33892256
Quercetin 3'-sulfate,2TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C3)OC2=C1	3602.2	Semi standard non polar	33892256
Quercetin 3'-sulfate,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1OS(=O)(=O)O	3501.3	Semi standard non polar	33892256
Quercetin 3'-sulfate,2TMS,isomer #6	C[Si](C)(C)OC1=C(C2=CC=C(O)C(OS(=O)(=O)O)=C2)OC2=CC(O)=CC(O[Si](C)(C)C)=C2C1=O	3485.6	Semi standard non polar	33892256
Quercetin 3'-sulfate,2TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C1)O2	3545.2	Semi standard non polar	33892256
Quercetin 3'-sulfate,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1OS(=O)(=O)O	3510.2	Semi standard non polar	33892256
Quercetin 3'-sulfate,2TMS,isomer #9	C[Si](C)(C)OC1=C(C2=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C2)OC2=CC(O)=CC(O)=C2C1=O	3555.0	Semi standard non polar	33892256
Quercetin 3'-sulfate,3TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C(OS(=O)(=O)O)=C3)OC2=C1	3506.8	Semi standard non polar	33892256
Quercetin 3'-sulfate,3TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	3515.9	Semi standard non polar	33892256
Quercetin 3'-sulfate,3TMS,isomer #2	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C3)OC2=C1	3501.1	Semi standard non polar	33892256
Quercetin 3'-sulfate,3TMS,isomer #3	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C3)OC2=C1	3533.4	Semi standard non polar	33892256
Quercetin 3'-sulfate,3TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C3)OC2=C1	3501.6	Semi standard non polar	33892256
Quercetin 3'-sulfate,3TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C3)OC2=C1	3499.8	Semi standard non polar	33892256
Quercetin 3'-sulfate,3TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C3)OC2=C1	3528.3	Semi standard non polar	33892256
Quercetin 3'-sulfate,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1OS(=O)(=O)O	3467.9	Semi standard non polar	33892256
Quercetin 3'-sulfate,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	3496.2	Semi standard non polar	33892256
Quercetin 3'-sulfate,3TMS,isomer #9	C[Si](C)(C)OC1=C(C2=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C2)OC2=CC(O)=CC(O[Si](C)(C)C)=C2C1=O	3464.4	Semi standard non polar	33892256
Quercetin 3'-sulfate,4TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C3)OC2=C1	3489.1	Semi standard non polar	33892256
Quercetin 3'-sulfate,4TMS,isomer #2	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C3)OC2=C1	3526.1	Semi standard non polar	33892256
Quercetin 3'-sulfate,4TMS,isomer #3	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C3)OC2=C1	3518.0	Semi standard non polar	33892256
Quercetin 3'-sulfate,4TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C3)OC2=C1	3469.3	Semi standard non polar	33892256
Quercetin 3'-sulfate,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	3432.9	Semi standard non polar	33892256
Quercetin 3'-sulfate,5TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C3)OC2=C1	3518.5	Semi standard non polar	33892256
Quercetin 3'-sulfate,5TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C3)OC2=C1	3649.6	Standard non polar	33892256
Quercetin 3'-sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O)C(OS(=O)(=O)O)=C3)OC2=C1	3916.1	Semi standard non polar	33892256
Quercetin 3'-sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C(OS(=O)(=O)O)=C1)O2	3867.7	Semi standard non polar	33892256
Quercetin 3'-sulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C(OS(=O)(=O)O)=C2)OC2=CC(O)=CC(O)=C2C1=O	3872.5	Semi standard non polar	33892256
Quercetin 3'-sulfate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1OS(=O)(=O)O	3869.1	Semi standard non polar	33892256
Quercetin 3'-sulfate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	3917.4	Semi standard non polar	33892256
Quercetin 3'-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C(OS(=O)(=O)O)=C3)OC2=C1	4108.9	Semi standard non polar	33892256
Quercetin 3'-sulfate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4101.9	Semi standard non polar	33892256
Quercetin 3'-sulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(OS(=O)(=O)O)=C3)OC2=C1	4054.2	Semi standard non polar	33892256
Quercetin 3'-sulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C3)OC2=C1	4064.1	Semi standard non polar	33892256
Quercetin 3'-sulfate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4128.2	Semi standard non polar	33892256
Quercetin 3'-sulfate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1OS(=O)(=O)O	4010.4	Semi standard non polar	33892256
Quercetin 3'-sulfate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C(OS(=O)(=O)O)=C2)OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4000.5	Semi standard non polar	33892256
Quercetin 3'-sulfate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)O2	4064.8	Semi standard non polar	33892256
Quercetin 3'-sulfate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1OS(=O)(=O)O	4038.3	Semi standard non polar	33892256
Quercetin 3'-sulfate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2)OC2=CC(O)=CC(O)=C2C1=O	4070.6	Semi standard non polar	33892256
Quercetin 3'-sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(OS(=O)(=O)O)=C3)OC2=C1	4260.6	Semi standard non polar	33892256
Quercetin 3'-sulfate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4198.0	Semi standard non polar	33892256
Quercetin 3'-sulfate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C3)OC2=C1	4290.0	Semi standard non polar	33892256
Quercetin 3'-sulfate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4303.2	Semi standard non polar	33892256
Quercetin 3'-sulfate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C3)OC2=C1	4211.9	Semi standard non polar	33892256
Quercetin 3'-sulfate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4218.7	Semi standard non polar	33892256
Quercetin 3'-sulfate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4285.3	Semi standard non polar	33892256
Quercetin 3'-sulfate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1OS(=O)(=O)O	4162.8	Semi standard non polar	33892256
Quercetin 3'-sulfate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4231.5	Semi standard non polar	33892256
Quercetin 3'-sulfate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2)OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4172.2	Semi standard non polar	33892256
Quercetin 3'-sulfate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C3)OC2=C1	4374.2	Semi standard non polar	33892256
Quercetin 3'-sulfate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4400.9	Semi standard non polar	33892256
Quercetin 3'-sulfate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4439.6	Semi standard non polar	33892256
Quercetin 3'-sulfate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4346.3	Semi standard non polar	33892256
Quercetin 3'-sulfate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4310.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3'-sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udr-0519000000-4445d6d46e7dd4ab81b5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3'-sulfate GC-MS (4 TMS) - 70eV, Positive	splash10-0a4j-2064095000-71dfd01a4a9d14a0e4a1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3'-sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3'-sulfate 10V, Positive-QTOF	splash10-001i-0009000000-f7aea09f321be96fd71c	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3'-sulfate 20V, Positive-QTOF	splash10-0il9-0029000000-8ec913aa770676558039	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3'-sulfate 40V, Positive-QTOF	splash10-0fs9-7895000000-b87b6594b78a4715de8b	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3'-sulfate 10V, Negative-QTOF	splash10-001i-0009000000-2b2dc9689c9ed7fe5c36	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3'-sulfate 20V, Negative-QTOF	splash10-0ue9-0139000000-6914305dc8466409f322	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3'-sulfate 40V, Negative-QTOF	splash10-0kai-4972000000-37d80dfccec136a315db	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3'-sulfate 10V, Positive-QTOF	splash10-001i-0009000000-98320117bfe17b2bf88b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3'-sulfate 20V, Positive-QTOF	splash10-001i-0009000000-1991b5b4a58e1ecea1e2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3'-sulfate 40V, Positive-QTOF	splash10-0udi-2903000000-d6227374bb87d9cad8d0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3'-sulfate 10V, Negative-QTOF	splash10-001i-0009000000-359e2ccbd2701e1a3e42	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3'-sulfate 20V, Negative-QTOF	splash10-001i-0529000000-eb5f962fe173bceaebb1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3'-sulfate 40V, Negative-QTOF	splash10-0kui-1912000000-e54d066e3ec9ba116c13	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 820	16869998	details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 820	15595664	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 820	16869998	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 820	15595664	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

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

FDB029941

KNApSAcK ID

C00004958

Chemspider ID

24845008

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21676162

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

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for Quercetin 3'-sulfate (HMDB0041770)

MOL for HMDB0041770 (Quercetin 3'-sulfate)

3D MOL for HMDB0041770 (Quercetin 3'-sulfate)

3D SDF for HMDB0041770 (Quercetin 3'-sulfate)

3D-SDF for HMDB0041770 (Quercetin 3'-sulfate)

PDB for HMDB0041770 (Quercetin 3'-sulfate)

3D PDB for HMDB0041770 (Quercetin 3'-sulfate)

SMILES for HMDB0041770 (Quercetin 3'-sulfate)

INCHI for HMDB0041770 (Quercetin 3'-sulfate)

Structure for HMDB0041770 (Quercetin 3'-sulfate)

3D Structure for HMDB0041770 (Quercetin 3'-sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra