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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 04:30:40 UTC

Update Date

2021-09-24 04:30:40 UTC

HMDB ID

HMDB0303771

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Quercetin 3-sulfate

Description

N-acyl-d-mannosamine, also known as quercetin 3-(hydrogen sulfate) or quercetin 3-monosulphate, is a member of the class of compounds known as 3-sulfated flavonoids. 3-sulfated flavonoids are flavonoids that are sulfated at the 3-ring position of the flavonoid skeleton. Thus, N-acyl-d-mannosamine is considered to be a flavonoid lipid molecule. N-acyl-d-mannosamine is practically insoluble (in water) and an extremely strong acidic compound (based on its pKa). N-acyl-d-mannosamine can be found in dill, which makes N-acyl-d-mannosamine a potential biomarker for the consumption of this food product. N-acyl-d-mannosamine may be a unique E.coli metabolite.

Structure

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


  Mrv1652304202018182D          

 26 28  0  0  0  0            999 V2000
10001.0516 9997.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7659 9998.3974    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10002.1777 9999.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.3542 9999.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4782 9997.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7659 9999.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3435 9999.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3435 9998.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6290 9997.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9145 9998.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9145 9999.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6290 9999.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2056 9997.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4911 9998.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4911 9999.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2057 9999.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7794 9999.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2056 9997.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6277 9997.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4804 9999.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0514 9999.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.051410000.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.766010000.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.480410000.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.190510000.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.768010001.6967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
 13 10  2  0  0  0  0
 11 16  2  0  0  0  0
  9 19  2  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
  1  8  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 20 24  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
  6 20  2  0  0  0  0
 21  6  1  0  0  0  0
  7 21  1  0  0  0  0
M  END

HMDB0303771
     RDKit          3D
Quercetin 3-sulfate
 36 38  0  0  0  0  0  0  0  0999 V2000
   -2.6260    1.9795    0.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152    0.9558    0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280    1.0675    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092    2.3097    0.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1393    3.1104   -1.4647 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.4613    2.1591   -2.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392    3.8333   -1.8031 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729    4.2474   -1.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919   -0.0751    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.1549   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443   -1.3830   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.5212   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3885   -0.3994   -0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7717   -0.5173   -0.4467 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8362    0.8406   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298    1.9672    0.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    0.9360    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170   -1.2663    0.2917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058   -1.3811    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018   -2.6386    0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612   -2.7258    0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2772   -3.9644    0.9378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4565   -1.6013    0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031   -0.3552    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6361    0.8229    0.7323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284   -0.2721    0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841    5.1704   -1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6094   -2.2499   -0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0628   -2.4632   -0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2149   -1.4074   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6256    1.8769   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    1.9301    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543   -3.5093    0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3718   -4.3389    1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5190   -1.7044    0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6487    0.7217    0.8699 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  2  0
  5  7  2  0
  5  8  1  0
  3  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  9 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 10  1  0
 26 19  1  0
  8 27  1  0
 11 28  1  0
 12 29  1  0
 14 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


  Mrv1652304202018182D          

 26 28  0  0  0  0            999 V2000
10001.0516 9997.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7659 9998.3974    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10002.1777 9999.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.3542 9999.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4782 9997.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7659 9999.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3435 9999.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3435 9998.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6290 9997.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9145 9998.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9145 9999.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6290 9999.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2056 9997.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4911 9998.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4911 9999.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2057 9999.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7794 9999.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2056 9997.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6277 9997.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4804 9999.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0514 9999.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.051410000.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.766010000.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.480410000.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.190510000.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.768010001.6967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
 13 10  2  0  0  0  0
 11 16  2  0  0  0  0
  9 19  2  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
  1  8  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 20 24  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
  6 20  2  0  0  0  0
 21  6  1  0  0  0  0
  7 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303771

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
DNAYVNOVGHZZLH-UHFFFAOYSA-N

> <FORMULA>
C15H10O10S

> <MOLECULAR_WEIGHT>
382.299

> <EXACT_MASS>
381.99946723

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
33.34786357040208

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
1.680986117666667

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.356070700759556

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.49432336794614

> <JCHEM_PKA_STRONGEST_BASIC>
-5.464930973583517

> <JCHEM_POLAR_SURFACE_AREA>
170.82

> <JCHEM_REFRACTIVITY>
86.854

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quercetin 3-sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303771
     RDKit          3D
Quercetin 3-sulfate
 36 38  0  0  0  0  0  0  0  0999 V2000
   -2.6260    1.9795    0.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152    0.9558    0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280    1.0675    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092    2.3097    0.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1393    3.1104   -1.4647 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.4613    2.1591   -2.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392    3.8333   -1.8031 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729    4.2474   -1.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919   -0.0751    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.1549   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443   -1.3830   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.5212   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3885   -0.3994   -0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7717   -0.5173   -0.4467 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8362    0.8406   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298    1.9672    0.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    0.9360    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170   -1.2663    0.2917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058   -1.3811    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018   -2.6386    0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612   -2.7258    0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2772   -3.9644    0.9378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4565   -1.6013    0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031   -0.3552    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6361    0.8229    0.7323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284   -0.2721    0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841    5.1704   -1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6094   -2.2499   -0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0628   -2.4632   -0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2149   -1.4074   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6256    1.8769   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    1.9301    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543   -3.5093    0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3718   -4.3389    1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5190   -1.7044    0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6487    0.7217    0.8699 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  2  0
  5  7  2  0
  5  8  1  0
  3  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  9 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 10  1  0
 26 19  1  0
  8 27  1  0
 11 28  1  0
 12 29  1  0
 14 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                                 20-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-20         0                                  
HETATM    1  O   UNK     0    8668.6308662.905   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0    8669.9638663.675   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0    8670.7328665.006   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8669.1958665.006   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8671.2938662.905   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8669.9638665.220   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8667.3088665.220   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8667.3088663.679   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8665.9748662.910   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8664.6408663.679   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8664.6408665.220   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    8665.9748665.990   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8663.3178662.909   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8661.9838663.679   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8661.9838665.219   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8663.3178665.989   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0    8660.6558665.990   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0    8663.3178661.364   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0    8665.9728661.364   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0    8671.2978665.990   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8668.6298665.990   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8668.6298667.529   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8669.9638668.300   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8671.2978667.530   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0    8672.6228668.297   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0    8669.9678669.834   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
CONECT    6   20   21                                                       
CONECT    7   12    8   21                                                  
CONECT    8    7    9    1                                                  
CONECT    9   19    8   10                                                  
CONECT   10   13    9   11                                                  
CONECT   11   16   12   10                                                  
CONECT   12    7   11                                                       
CONECT   13   10   18   14                                                  
CONECT   14   13   15                                                       
CONECT   15   17   14   16                                                  
CONECT   16   11   15                                                       
CONECT   17   15                                                            
CONECT   18   13                                                            
CONECT   19    9                                                            
CONECT   20   24    6                                                       
CONECT   21   22    6    7                                                  
CONECT   22   21   23                                                       
CONECT   23   26   22   24                                                  
CONECT   24   25   20   23                                                  
CONECT   25   24                                                            
CONECT   26   23                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0303771
HETATM    1  O1  UNL     1      -2.626   1.980   0.408  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.915   0.956   0.369  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.528   1.068   0.181  1.00  0.00           C  
HETATM    4  O2  UNL     1      -0.009   2.310   0.041  1.00  0.00           O  
HETATM    5  S1  UNL     1       0.139   3.110  -1.465  1.00  0.00           S  
HETATM    6  O3  UNL     1       0.461   2.159  -2.568  1.00  0.00           O  
HETATM    7  O4  UNL     1      -1.139   3.833  -1.803  1.00  0.00           O  
HETATM    8  O5  UNL     1       1.373   4.247  -1.398  1.00  0.00           O  
HETATM    9  C3  UNL     1       0.192  -0.075   0.150  1.00  0.00           C  
HETATM   10  C4  UNL     1       1.620  -0.155  -0.031  1.00  0.00           C  
HETATM   11  C5  UNL     1       2.244  -1.383  -0.289  1.00  0.00           C  
HETATM   12  C6  UNL     1       3.602  -1.521  -0.428  1.00  0.00           C  
HETATM   13  C7  UNL     1       4.389  -0.399  -0.308  1.00  0.00           C  
HETATM   14  O6  UNL     1       5.772  -0.517  -0.447  1.00  0.00           O  
HETATM   15  C8  UNL     1       3.836   0.841  -0.054  1.00  0.00           C  
HETATM   16  O7  UNL     1       4.630   1.967   0.066  1.00  0.00           O  
HETATM   17  C9  UNL     1       2.438   0.936   0.082  1.00  0.00           C  
HETATM   18  O8  UNL     1      -0.417  -1.266   0.292  1.00  0.00           O  
HETATM   19  C10 UNL     1      -1.706  -1.381   0.466  1.00  0.00           C  
HETATM   20  C11 UNL     1      -2.302  -2.639   0.610  1.00  0.00           C  
HETATM   21  C12 UNL     1      -3.661  -2.726   0.792  1.00  0.00           C  
HETATM   22  O9  UNL     1      -4.277  -3.964   0.938  1.00  0.00           O  
HETATM   23  C13 UNL     1      -4.456  -1.601   0.837  1.00  0.00           C  
HETATM   24  C14 UNL     1      -3.903  -0.355   0.699  1.00  0.00           C  
HETATM   25  O10 UNL     1      -4.636   0.823   0.732  1.00  0.00           O  
HETATM   26  C15 UNL     1      -2.528  -0.272   0.515  1.00  0.00           C  
HETATM   27  H1  UNL     1       0.984   5.170  -1.301  1.00  0.00           H  
HETATM   28  H2  UNL     1       1.609  -2.250  -0.381  1.00  0.00           H  
HETATM   29  H3  UNL     1       4.063  -2.463  -0.625  1.00  0.00           H  
HETATM   30  H4  UNL     1       6.215  -1.407  -0.633  1.00  0.00           H  
HETATM   31  H5  UNL     1       5.626   1.877  -0.035  1.00  0.00           H  
HETATM   32  H6  UNL     1       2.105   1.930   0.303  1.00  0.00           H  
HETATM   33  H7  UNL     1      -1.654  -3.509   0.571  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.372  -4.339   1.866  1.00  0.00           H  
HETATM   35  H9  UNL     1      -5.519  -1.704   0.981  1.00  0.00           H  
HETATM   36  H10 UNL     1      -5.649   0.722   0.870  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   26
CONECT    3    4    9    9
CONECT    4    5
CONECT    5    6    6    7    7
CONECT    5    8
CONECT    8   27
CONECT    9   10   18
CONECT   10   11   11   17
CONECT   11   12   28
CONECT   12   13   13   29
CONECT   13   14   15
CONECT   14   30
CONECT   15   16   17   17
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

HMDB0303771
     RDKit          3D
Quercetin 3-sulfate
 36 38  0  0  0  0  0  0  0  0999 V2000
   -2.6260    1.9795    0.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152    0.9558    0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280    1.0675    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092    2.3097    0.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1393    3.1104   -1.4647 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.4613    2.1591   -2.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392    3.8333   -1.8031 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729    4.2474   -1.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919   -0.0751    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.1549   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443   -1.3830   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.5212   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3885   -0.3994   -0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7717   -0.5173   -0.4467 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8362    0.8406   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298    1.9672    0.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    0.9360    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170   -1.2663    0.2917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058   -1.3811    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018   -2.6386    0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612   -2.7258    0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2772   -3.9644    0.9378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4565   -1.6013    0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031   -0.3552    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6361    0.8229    0.7323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284   -0.2721    0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841    5.1704   -1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6094   -2.2499   -0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0628   -2.4632   -0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2149   -1.4074   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6256    1.8769   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    1.9301    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543   -3.5093    0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3718   -4.3389    1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5190   -1.7044    0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6487    0.7217    0.8699 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  2  0
  5  7  2  0
  5  8  1  0
  3  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  9 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 10  1  0
 26 19  1  0
  8 27  1  0
 11 28  1  0
 12 29  1  0
 14 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
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3,4-dihydroxyphenyl)-3-(sulfooxy)	ChEBI
Quercetin 3-(hydrogen sulfate)	ChEBI
Quercetin 3-monosulphate	ChEBI
Quercetin 3-O-sulfate	ChEBI
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3,4-dihydroxyphenyl)-3-(sulphooxy)	Generator
Quercetin 3-(hydrogen sulfuric acid)	Generator
Quercetin 3-(hydrogen sulphate)	Generator
Quercetin 3-(hydrogen sulphuric acid)	Generator
Quercetin 3-monosulfate	Generator
Quercetin 3-monosulfuric acid	Generator
Quercetin 3-monosulphuric acid	Generator
Quercetin 3-O-sulfuric acid	Generator
Quercetin 3-O-sulphate	Generator
Quercetin 3-O-sulphuric acid	Generator
Quercetin 3-sulfuric acid	Generator
Quercetin 3-sulphate	Generator
Quercetin 3-sulphuric acid	Generator

Chemical Formula

C₁₅H₁₀O₁₀S

Average Molecular Weight

382.299

Monoisotopic Molecular Weight

381.99946723

IUPAC Name

[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxidanesulfonic acid

Traditional Name

quercetin 3-sulfate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

DNAYVNOVGHZZLH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-sulfated flavonoids. These are flavonoids that are sulfated at the 3-ring position of the flavonoid skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Sulfated flavonoids

Direct Parent

3-sulfated flavonoids

Alternative Parents

Substituents

3-sulfated flavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Arylsulfate
Benzopyran
1-benzopyran
Catechol
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
Vinylogous acid
Organic sulfuric acid or derivatives
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

quercetin sulfate (CHEBI:17730 )
tetrahydroxyflavone (CHEBI:17730 )
flavonols (C00616 )
Flavones and Flavonols (C00616 )
Flavones and Flavonols (LMPK12112304 )

Ontology

Not Available

Dill (FooDB: FOOD00013)

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	0.87	ALOGPS
logP	1.68	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	-5.5	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	33.35 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
AllCCS	[M+H]+	183.233	32859911
AllCCS	[M+H-H2O]+	180.087	32859911
AllCCS	[M+Na]+	186.977	32859911
AllCCS	[M+NH4]+	186.142	32859911
AllCCS	[M-H]-	176.034	32859911
AllCCS	[M+Na-2H]-	175.427	32859911
AllCCS	[M+HCOO]-	174.907	32859911
DeepCCS	[M+H]+	181.812	30932474
DeepCCS	[M-H]-	179.454	30932474
DeepCCS	[M-2H]-	213.274	30932474
DeepCCS	[M+Na]+	188.417	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Quercetin 3-sulfate,5TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OS(=O)(=O)O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3500.0	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(OS(=O)(=O)O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3839.8	Standard non polar	33892256
Quercetin 3-sulfate,5TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OS(=O)(=O)O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3895.0	Standard 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 (TMS_2_5) - 70eV, Positive	Not Available	2022-08-08	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-0009000000-2e5b5ea8e68299fd8280	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-sulfate 20V, Positive-QTOF	splash10-0il0-0029000000-c03aad348a80f4e0bdef	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-sulfate 40V, Positive-QTOF	splash10-0zg0-6922000000-01a1dd4bfa5564221e46	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-sulfate 10V, Negative-QTOF	splash10-001i-0009000000-1c6adfee29c80aae0e53	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-sulfate 20V, Negative-QTOF	splash10-0ue9-0129000000-abd724bb9b6a2acc33f3	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-sulfate 40V, Negative-QTOF	splash10-053r-3592000000-4a1905cc184ec2eaa2bf	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-sulfate 10V, Positive-QTOF	splash10-001i-0009000000-98320117bfe17b2bf88b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-sulfate 20V, Positive-QTOF	splash10-001i-0009000000-4a6506ffb7af27a49cc9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-sulfate 40V, Positive-QTOF	splash10-0udi-1914000000-bcae60988c350c8d34e6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-sulfate 10V, Negative-QTOF	splash10-001i-0009000000-86e794a4953c07d14aa8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-sulfate 20V, Negative-QTOF	splash10-001i-0309000000-191067720c7ee78cdebe	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-sulfate 40V, Negative-QTOF	splash10-0f89-1913000000-fd8297f0d34ce1f72c92	2021-10-21	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Quercetin_3-O-sulfate

METLIN ID

Not Available

PubChem Compound

5280362

PDB ID

Not Available

ChEBI ID

17730

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-sulfate (HMDB0303771)

MOL for HMDB0303771 (Quercetin 3-sulfate)

3D MOL for HMDB0303771 (Quercetin 3-sulfate)

3D SDF for HMDB0303771 (Quercetin 3-sulfate)

3D-SDF for HMDB0303771 (Quercetin 3-sulfate)

PDB for HMDB0303771 (Quercetin 3-sulfate)

3D PDB for HMDB0303771 (Quercetin 3-sulfate)

SMILES for HMDB0303771 (Quercetin 3-sulfate)

INCHI for HMDB0303771 (Quercetin 3-sulfate)

Structure for HMDB0303771 (Quercetin 3-sulfate)

3D Structure for HMDB0303771 (Quercetin 3-sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra