MiMeDB: Showing metabocard for Quercetin 3'-sulfate (MMDBc0053688)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-05-16 21:31:44 UTC

Update Date

2025-01-16 08:25:18 UTC

Metabolite ID

MMDBc0053688

Metabolite Identification

Common Name

Quercetin 3'-sulfate

Description

Quercetin 3'-sulfate is a polyphenol metabolite detected in biological fluids (PMID: 20428313 ).

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>
MMDBc0053688

> <DATABASE_NAME>
MIME

> <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

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

Molecular Formula

C₁₅H₁₀O₁₀S

Average Mass

382.299

Monoisotopic Mass

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 )

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udr-0519000000-4445d6d46e7dd4ab81b5	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-0a4j-2064095000-71dfd01a4a9d14a0e4a1	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0009000000-f7aea09f321be96fd71c	2017-06-28	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0il9-0029000000-8ec913aa770676558039	2017-06-28	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fs9-7895000000-b87b6594b78a4715de8b	2017-06-28	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0009000000-2b2dc9689c9ed7fe5c36	2017-06-28	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ue9-0139000000-6914305dc8466409f322	2017-06-28	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kai-4972000000-37d80dfccec136a315db	2017-06-28	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0009000000-98320117bfe17b2bf88b	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0009000000-1991b5b4a58e1ecea1e2	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-2903000000-d6227374bb87d9cad8d0	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0009000000-359e2ccbd2701e1a3e42	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0529000000-eb5f962fe173bceaebb1	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kui-1912000000-e54d066e3ec9ba116c13	2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Basidiomycota	8	Human feces
Eukaryota/Fungi	Ascomycota	2

Exposure Sources

Other Exposures

Source Type	Activity	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Urine	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	32966057
Human Blood	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	32966057

External Links

HMDB ID

HMDB0041770

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

References

Synthesis Reference

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 (MMDBc0053688)

MOL for #<Metabolite:0x00007fca69576378>

3D MOL for #<Metabolite:0x00007fca69576378>

3D SDF for #<Metabolite:0x00007fca69576378>

3D-SDF for #<Metabolite:0x00007fca69576378>

PDB for #<Metabolite:0x00007fca69576378>

3D PDB for #<Metabolite:0x00007fca69576378>

SMILES for #<Metabolite:0x00007fca69576378>

INCHI for #<Metabolite:0x00007fca69576378>

Structure for #<Metabolite:0x00007fca69576378>

3D Structure for #<Metabolite:0x00007fca69576378>