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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-11 15:14:01 UTC

Update Date

2022-03-07 03:18:18 UTC

HMDB ID

HMDB0240524

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hesperetin 5-sulfate

Description

Hesperetin 5-sulfate belongs to the class of organic compounds known as 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone. Based on a literature review very few articles have been published on Hesperetin 5-sulfate.

Structure

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

  Mrv1652310111917142D          

 27 29  0  0  1  0            999 V2000
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  1  0  0  0
 14  5  1  0  0  0  0
 15  6  2  0  0  0  0
 16 11  1  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  2  0  0  0  0
 23  1  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  2  0  0  0  0
 26 22  2  0  0  0  0
 26 25  1  0  0  0  0
 13 27  1  6  0  0  0
M  END

HMDB0240524
     RDKit          3D
Hesperetin 5-sulfate
 40 42  0  0  0  0  0  0  0  0999 V2000
    6.5973    0.6675    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8060    0.0272   -0.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315    0.1389   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790    0.9510    0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906    1.1257    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831    0.4557   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278    0.5456   -0.5152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4777    1.1608    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9211    1.2393    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6624    2.2240    0.5426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5150    0.0724   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682   -0.9141   -0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2565   -2.0072   -1.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241   -2.1535   -1.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1772   -3.2863   -2.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4245   -1.1546   -1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8869   -0.0397   -0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6474    0.9866    0.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1985    1.0321    1.7190 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.6026    0.4673    1.7389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3164    2.4771    2.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    0.1467    2.7481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927   -0.7658   -0.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619   -0.3544   -1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167   -0.5230   -1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008   -1.3397   -2.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651    0.0897    0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785    1.7064    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1261    0.6984    1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    1.5043    1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021    1.7560    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325    1.2009   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3736    0.4426    1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0570    2.1508    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6043   -2.7925   -1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3920   -4.1141   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4987   -1.2105   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4936   -0.2699    2.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -0.8982   -2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3978   -1.4435   -2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 12 23  1  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 23  7  1  0
 17 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  6
  8 33  1  0
  8 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 22 38  1  0
 24 39  1  0
 26 40  1  0
M  END

  Mrv1652310111917142D          

 27 29  0  0  1  0            999 V2000
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  1  0  0  0
 14  5  1  0  0  0  0
 15  6  2  0  0  0  0
 16 11  1  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  2  0  0  0  0
 23  1  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  2  0  0  0  0
 26 22  2  0  0  0  0
 26 25  1  0  0  0  0
 13 27  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0240524

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(CC(=O)C2=C(O1)C=C(O)C=C2OS(O)(=O)=O)C1=CC(O)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O9S/c1-23-12-3-2-8(4-10(12)18)13-7-11(19)16-14(24-13)5-9(17)6-15(16)25-26(20,21)22/h2-6,13,17-18H,7H2,1H3,(H,20,21,22)/t13-/m0/s1

> <INCHI_KEY>
QRULBSSBAHHSES-ZDUSSCGKSA-N

> <FORMULA>
C16H14O9S

> <MOLECULAR_WEIGHT>
382.34

> <EXACT_MASS>
382.035853205

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
35.46389678438575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2S)-7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
1.552123438333333

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.407987322183583

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4780854651609525

> <JCHEM_PKA_STRONGEST_BASIC>
-4.622861406655721

> <JCHEM_POLAR_SURFACE_AREA>
139.59

> <JCHEM_REFRACTIVITY>
87.74479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-5-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240524
     RDKit          3D
Hesperetin 5-sulfate
 40 42  0  0  0  0  0  0  0  0999 V2000
    6.5973    0.6675    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8060    0.0272   -0.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315    0.1389   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790    0.9510    0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906    1.1257    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831    0.4557   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278    0.5456   -0.5152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4777    1.1608    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9211    1.2393    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6624    2.2240    0.5426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5150    0.0724   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682   -0.9141   -0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2565   -2.0072   -1.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241   -2.1535   -1.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1772   -3.2863   -2.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4245   -1.1546   -1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8869   -0.0397   -0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6474    0.9866    0.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1985    1.0321    1.7190 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.6026    0.4673    1.7389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3164    2.4771    2.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    0.1467    2.7481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927   -0.7658   -0.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619   -0.3544   -1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167   -0.5230   -1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008   -1.3397   -2.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651    0.0897    0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785    1.7064    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1261    0.6984    1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    1.5043    1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021    1.7560    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325    1.2009   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3736    0.4426    1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0570    2.1508    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6043   -2.7925   -1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3920   -4.1141   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4987   -1.2105   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4936   -0.2699    2.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -0.8982   -2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3978   -1.4435   -2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 12 23  1  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 23  7  1  0
 17 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  6
  8 33  1  0
  8 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 22 38  1  0
 24 39  1  0
 26 40  1  0
M  END

HEADER    PROTEIN                                 11-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-OCT-19         0                                  
HETATM    1  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.437   5.954   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.897   3.286   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0       2.667   4.620   0.000  0.00  0.00           S+0
HETATM   27  H   UNK     0       8.002  -1.540   0.000  0.00  0.00           H+0
CONECT    1   23                                                            
CONECT    2    3    8                                                       
CONECT    3    2   12                                                       
CONECT    4    8   10                                                       
CONECT    5    9   14                                                       
CONECT    6    9   15                                                       
CONECT    7   11   13                                                       
CONECT    8    2    4   13                                                  
CONECT    9    5    6   17                                                  
CONECT   10    4   12   18                                                  
CONECT   11    7   16   19                                                  
CONECT   12    3   10   23                                                  
CONECT   13    7    8   24   27                                             
CONECT   14    5   16   24                                                  
CONECT   15    6   16   25                                                  
CONECT   16   11   14   15                                                  
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20   26                                                            
CONECT   21   26                                                            
CONECT   22   26                                                            
CONECT   23    1   12                                                       
CONECT   24   13   14                                                       
CONECT   25   15   26                                                       
CONECT   26   20   21   22   25                                             
CONECT   27   13                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0240524
HETATM    1  C1  UNL     1       6.597   0.667   0.762  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.806   0.027  -0.181  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.432   0.139  -0.284  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.779   0.951   0.621  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.391   1.126   0.595  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.683   0.456  -0.371  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.228   0.546  -0.515  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.478   1.161   0.668  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.921   1.239   0.326  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.662   2.224   0.543  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.515   0.072  -0.314  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.668  -0.914  -0.822  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.256  -2.007  -1.421  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.624  -2.154  -1.532  1.00  0.00           C  
HETATM   15  O3  UNL     1      -4.177  -3.286  -2.152  1.00  0.00           O  
HETATM   16  C13 UNL     1      -4.425  -1.155  -1.016  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.887  -0.040  -0.406  1.00  0.00           C  
HETATM   18  O4  UNL     1      -4.647   0.987   0.125  1.00  0.00           O  
HETATM   19  S1  UNL     1      -5.199   1.032   1.719  1.00  0.00           S  
HETATM   20  O5  UNL     1      -6.603   0.467   1.739  1.00  0.00           O  
HETATM   21  O6  UNL     1      -5.316   2.477   2.135  1.00  0.00           O  
HETATM   22  O7  UNL     1      -4.244   0.147   2.748  1.00  0.00           O  
HETATM   23  O8  UNL     1      -0.293  -0.766  -0.709  1.00  0.00           O  
HETATM   24  C15 UNL     1       2.362  -0.354  -1.268  1.00  0.00           C  
HETATM   25  C16 UNL     1       3.717  -0.523  -1.241  1.00  0.00           C  
HETATM   26  O9  UNL     1       4.401  -1.340  -2.145  1.00  0.00           O  
HETATM   27  H1  UNL     1       7.565   0.090   0.829  1.00  0.00           H  
HETATM   28  H2  UNL     1       6.878   1.706   0.504  1.00  0.00           H  
HETATM   29  H3  UNL     1       6.126   0.698   1.766  1.00  0.00           H  
HETATM   30  H4  UNL     1       4.287   1.504   1.405  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.902   1.756   1.300  1.00  0.00           H  
HETATM   32  H6  UNL     1      -0.033   1.201  -1.398  1.00  0.00           H  
HETATM   33  H7  UNL     1      -0.374   0.443   1.517  1.00  0.00           H  
HETATM   34  H8  UNL     1      -0.057   2.151   0.931  1.00  0.00           H  
HETATM   35  H9  UNL     1      -1.604  -2.792  -1.826  1.00  0.00           H  
HETATM   36  H10 UNL     1      -4.392  -4.114  -1.575  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.499  -1.210  -1.072  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.494  -0.270   2.253  1.00  0.00           H  
HETATM   39  H13 UNL     1       1.815  -0.898  -2.047  1.00  0.00           H  
HETATM   40  H14 UNL     1       5.398  -1.444  -2.099  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   30
CONECT    5    6    6   31
CONECT    6    7   24
CONECT    7    8   23   32
CONECT    8    9   33   34
CONECT    9   10   10   11
CONECT   11   12   12   17
CONECT   12   13   23
CONECT   13   14   14   35
CONECT   14   15   16
CONECT   15   36
CONECT   16   17   17   37
CONECT   17   18
CONECT   18   19
CONECT   19   20   20   21   21
CONECT   19   22
CONECT   22   38
CONECT   24   25   25   39
CONECT   25   26
CONECT   26   40
END

HMDB0240524
     RDKit          3D
Hesperetin 5-sulfate
 40 42  0  0  0  0  0  0  0  0999 V2000
    6.5973    0.6675    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8060    0.0272   -0.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315    0.1389   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790    0.9510    0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906    1.1257    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831    0.4557   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278    0.5456   -0.5152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4777    1.1608    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9211    1.2393    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6624    2.2240    0.5426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5150    0.0724   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682   -0.9141   -0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2565   -2.0072   -1.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241   -2.1535   -1.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1772   -3.2863   -2.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4245   -1.1546   -1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8869   -0.0397   -0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6474    0.9866    0.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1985    1.0321    1.7190 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.6026    0.4673    1.7389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3164    2.4771    2.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    0.1467    2.7481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927   -0.7658   -0.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619   -0.3544   -1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167   -0.5230   -1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008   -1.3397   -2.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651    0.0897    0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785    1.7064    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1261    0.6984    1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    1.5043    1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021    1.7560    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325    1.2009   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3736    0.4426    1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0570    2.1508    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6043   -2.7925   -1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3920   -4.1141   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4987   -1.2105   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4936   -0.2699    2.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -0.8982   -2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3978   -1.4435   -2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 12 23  1  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 23  7  1  0
 17 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  6
  8 33  1  0
  8 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 22 38  1  0
 24 39  1  0
 26 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hesperetin 5-sulfuric acid	Generator
Hesperetin 5-sulphate	Generator
Hesperetin 5-sulphuric acid	Generator
[(2S)-7-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulfonate	HMDB
[(2S)-7-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulphonate	HMDB
[(2S)-7-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulphonic acid	HMDB

Chemical Formula

C₁₆H₁₄O₉S

Average Molecular Weight

382.34

Monoisotopic Molecular Weight

382.035853205

IUPAC Name

[(2S)-7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulfonic acid

Traditional Name

[(2S)-7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-5-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H][C@]1(CC(=O)C2=C(O1)C=C(O)C=C2OS(O)(=O)=O)C1=CC(O)=C(OC)C=C1

InChI Identifier

InChI=1S/C16H14O9S/c1-23-12-3-2-8(4-10(12)18)13-7-11(19)16-14(24-13)5-9(17)6-15(16)25-26(20,21)22/h2-6,13,17-18H,7H2,1H3,(H,20,21,22)/t13-/m0/s1

InChI Key

QRULBSSBAHHSES-ZDUSSCGKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

4'-O-methylated flavonoids

Alternative Parents

Substituents

4p-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavanone
7-hydroxyflavonoid
3'-hydroxyflavonoid
Flavan
Chromone
Arylsulfate
1-benzopyran
Methoxyphenol
Benzopyran
Chromane
Phenoxy compound
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
Phenol ether
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240524)

Food

Fruit

Citrus

Citrus (HMDB: HMDB0240524)

Vegetable

Tomato (HMDB: HMDB0240524)

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	0.48	ALOGPS
logP	1.55	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.59 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	87.74 m³·mol⁻¹	ChemAxon
Polarizability	35.46 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]+	187.549	30932474
DeepCCS	[M-H]-	185.191	30932474
DeepCCS	[M-2H]-	218.519	30932474
DeepCCS	[M+Na]+	193.642	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hesperetin 5-sulfate	[H][C@]1(CC(=O)C2=C(O1)C=C(O)C=C2OS(O)(=O)=O)C1=CC(O)=C(OC)C=C1	5462.3	Standard polar	33892256
Hesperetin 5-sulfate	[H][C@]1(CC(=O)C2=C(O1)C=C(O)C=C2OS(O)(=O)=O)C1=CC(O)=C(OC)C=C1	3107.1	Standard non polar	33892256
Hesperetin 5-sulfate	[H][C@]1(CC(=O)C2=C(O1)C=C(O)C=C2OS(O)(=O)=O)C1=CC(O)=C(OC)C=C1	3559.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hesperetin 5-sulfate,1TMS,isomer #1	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OS(=O)(=O)O)O2)C=C1O	3350.7	Semi standard non polar	33892256
Hesperetin 5-sulfate,1TMS,isomer #2	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(O)C=C3OS(=O)(=O)O)O2)C=C1O[Si](C)(C)C	3340.2	Semi standard non polar	33892256
Hesperetin 5-sulfate,1TMS,isomer #3	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(O)C=C3OS(=O)(=O)O[Si](C)(C)C)O2)C=C1O	3361.6	Semi standard non polar	33892256
Hesperetin 5-sulfate,2TMS,isomer #1	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OS(=O)(=O)O)O2)C=C1O[Si](C)(C)C	3272.6	Semi standard non polar	33892256
Hesperetin 5-sulfate,2TMS,isomer #2	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OS(=O)(=O)O[Si](C)(C)C)O2)C=C1O	3273.7	Semi standard non polar	33892256
Hesperetin 5-sulfate,2TMS,isomer #3	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(O)C=C3OS(=O)(=O)O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3274.1	Semi standard non polar	33892256
Hesperetin 5-sulfate,3TMS,isomer #1	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OS(=O)(=O)O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3259.1	Semi standard non polar	33892256
Hesperetin 5-sulfate,3TMS,isomer #1	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OS(=O)(=O)O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3442.0	Standard non polar	33892256
Hesperetin 5-sulfate,3TMS,isomer #1	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OS(=O)(=O)O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4074.7	Standard polar	33892256
Hesperetin 5-sulfate,1TBDMS,isomer #1	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3OS(=O)(=O)O)O2)C=C1O	3624.6	Semi standard non polar	33892256
Hesperetin 5-sulfate,1TBDMS,isomer #2	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(O)C=C3OS(=O)(=O)O)O2)C=C1O[Si](C)(C)C(C)(C)C	3625.7	Semi standard non polar	33892256
Hesperetin 5-sulfate,1TBDMS,isomer #3	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(O)C=C3OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O2)C=C1O	3629.8	Semi standard non polar	33892256
Hesperetin 5-sulfate,2TBDMS,isomer #1	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3OS(=O)(=O)O)O2)C=C1O[Si](C)(C)C(C)(C)C	3819.7	Semi standard non polar	33892256
Hesperetin 5-sulfate,2TBDMS,isomer #2	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O2)C=C1O	3802.3	Semi standard non polar	33892256
Hesperetin 5-sulfate,2TBDMS,isomer #3	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(O)C=C3OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O2)C=C1O[Si](C)(C)C(C)(C)C	3778.3	Semi standard non polar	33892256
Hesperetin 5-sulfate,3TBDMS,isomer #1	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O2)C=C1O[Si](C)(C)C(C)(C)C	3962.7	Semi standard non polar	33892256
Hesperetin 5-sulfate,3TBDMS,isomer #1	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O2)C=C1O[Si](C)(C)C(C)(C)C	4242.9	Standard non polar	33892256
Hesperetin 5-sulfate,3TBDMS,isomer #1	COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O2)C=C1O[Si](C)(C)C(C)(C)C	4176.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 5-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 - Hesperetin 5-sulfate 10V, Positive-QTOF	splash10-001i-0059000000-5b68ab2c941138c2a090	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 5-sulfate 20V, Positive-QTOF	splash10-053r-0096000000-25108798c88c30801c01	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 5-sulfate 40V, Positive-QTOF	splash10-001i-0290000000-43db3dddfadcfae942d7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 5-sulfate 10V, Negative-QTOF	splash10-001i-0009000000-9337dd4b8e42dedd15cc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 5-sulfate 20V, Negative-QTOF	splash10-001i-0039000000-1e2ab91c540c0eae759f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 5-sulfate 40V, Negative-QTOF	splash10-0a5l-2940000000-0c4d26a5d1cf25ec48f6	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	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

FDB093717

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156960889

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Hesperetin 5-sulfate (HMDB0240524)

MOL for HMDB0240524 (Hesperetin 5-sulfate)

3D MOL for HMDB0240524 (Hesperetin 5-sulfate)

3D SDF for HMDB0240524 (Hesperetin 5-sulfate)

3D-SDF for HMDB0240524 (Hesperetin 5-sulfate)

PDB for HMDB0240524 (Hesperetin 5-sulfate)

3D PDB for HMDB0240524 (Hesperetin 5-sulfate)

SMILES for HMDB0240524 (Hesperetin 5-sulfate)

INCHI for HMDB0240524 (Hesperetin 5-sulfate)

Structure for HMDB0240524 (Hesperetin 5-sulfate)

3D Structure for HMDB0240524 (Hesperetin 5-sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra