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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-08 14:59:37 UTC

Update Date

2021-09-14 14:58:52 UTC

HMDB ID

HMDB0029202

Secondary Accession Numbers

HMDB29202

Metabolite Identification

Common Name

hesperetin 3'-O-sulfate

Description

hesperetin 3'-O-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 3'-O-sulfate.

Structure

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


  Mrv0541 02271201282D          

 26 28  0  0  0  0            999 V2000
    1.3740    1.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    0.9202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550    0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740   -0.7298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839   -1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -2.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128   -1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -0.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3418   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0563   -0.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3418   -1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273   -1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273   -2.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885   -0.3173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -1.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029    0.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760    0.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 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

HMDB0029202
     RDKit          3D
hesperetin 3'-O-sulfate
 40 42  0  0  0  0  0  0  0  0999 V2000
    4.6939   -2.9993    0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192   -1.6445    0.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711   -1.1264    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -1.9332   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9745   -1.3931   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922   -0.0490   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6474    0.4065   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9986    1.7848   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641    1.9759    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950    3.1249    0.3644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4206    0.8846    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7882    1.1168    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2086    2.4305    0.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6553    0.0452    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1897   -1.2285   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0353   -2.3282   -0.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8278   -1.4490   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9255   -0.3983    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5654   -0.5684   -0.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883    0.7061    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330    0.2194    0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374    0.9723    1.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0815    1.8049    0.3018 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.4627    1.2854    0.5078 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339    1.6841   -1.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0655    3.4260    0.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6459   -3.2407    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7745   -3.1931   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089   -3.6810    0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218   -2.9804   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262   -2.0508   -0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266    0.3388   -1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384    2.4864   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955    2.1653    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1943    2.6578    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7331    0.2367    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3694   -2.7046   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4061   -2.4426   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891    1.7495    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7627    3.9091    0.2723 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
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
  6 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
 21  3  1  0
 19  7  1  0
 18 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  0
  8 33  1  0
  8 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 20 39  1  0
 26 40  1  0
M  END


  Mrv0541 02271201282D          

 26 28  0  0  0  0            999 V2000
    1.3740    1.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    0.9202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550    0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740   -0.7298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839   -1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -2.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128   -1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -0.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3418   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0563   -0.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3418   -1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273   -1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273   -2.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885   -0.3173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -1.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029    0.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760    0.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 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>
HMDB0029202

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1OS(O)(=O)=O)C1CC(=O)C2=C(O1)C=C(O)C=C2O

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

> <INCHI_KEY>
AXWNOFHBYPBYNO-UHFFFAOYSA-N

> <FORMULA>
C16H14O9S

> <MOLECULAR_WEIGHT>
382.342

> <EXACT_MASS>
382.035852736

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.35050798984342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
2.2021234383333326

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.921831966862356

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.415764653555173

> <JCHEM_PKA_STRONGEST_BASIC>
-3.861319727915572

> <JCHEM_POLAR_SURFACE_AREA>
139.59

> <JCHEM_REFRACTIVITY>
87.7448

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.32e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029202
     RDKit          3D
hesperetin 3'-O-sulfate
 40 42  0  0  0  0  0  0  0  0999 V2000
    4.6939   -2.9993    0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192   -1.6445    0.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711   -1.1264    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -1.9332   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9745   -1.3931   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922   -0.0490   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6474    0.4065   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9986    1.7848   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641    1.9759    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950    3.1249    0.3644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4206    0.8846    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7882    1.1168    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2086    2.4305    0.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6553    0.0452    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1897   -1.2285   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0353   -2.3282   -0.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8278   -1.4490   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9255   -0.3983    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5654   -0.5684   -0.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883    0.7061    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330    0.2194    0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374    0.9723    1.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0815    1.8049    0.3018 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.4627    1.2854    0.5078 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339    1.6841   -1.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0655    3.4260    0.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6459   -3.2407    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7745   -3.1931   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089   -3.6810    0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218   -2.9804   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262   -2.0508   -0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266    0.3388   -1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384    2.4864   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955    2.1653    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1943    2.6578    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7331    0.2367    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3694   -2.7046   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4061   -2.4426   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891    1.7495    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7627    3.9091    0.2723 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
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
  6 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
 21  3  1  0
 19  7  1  0
 18 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  0
  8 33  1  0
  8 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 20 39  1  0
 26 40  1  0
M  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  C   UNK     0       2.565   3.258   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.565   1.718   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.231   0.948   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.103   1.718   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.436   0.948   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.436  -0.592   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.103  -1.362   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.231  -0.592   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.565  -1.362   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.770  -1.362   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.770  -2.902   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.104  -3.672   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.104  -5.212   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.437  -2.902   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.437  -1.362   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.104  -0.592   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -6.771  -0.592   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.105  -1.362   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -9.438  -0.592   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -8.105  -2.902   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.771  -3.672   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.771  -5.212   0.000  0.00  0.00           O+0
HETATM   23  S   UNK     0       3.899  -0.592   0.000  0.00  0.00           S+0
HETATM   24  O   UNK     0       4.669  -1.926   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.232   0.178   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.129   0.741   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   23                                                       
CONECT   10    6   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   21                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   10                                                       
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   14   22                                                  
CONECT   22   21                                                            
CONECT   23    9   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    HMDB0029202
HETATM    1  C1  UNL     1       4.694  -2.999   0.548  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.419  -1.644   0.783  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.171  -1.126   0.470  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.203  -1.933  -0.070  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.975  -1.393  -0.371  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.692  -0.049  -0.140  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.647   0.406  -0.501  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.999   1.785  -0.088  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.464   1.976   0.130  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.895   3.125   0.364  1.00  0.00           O  
HETATM   11  C9  UNL     1      -3.421   0.885   0.083  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.788   1.117   0.112  1.00  0.00           C  
HETATM   13  O3  UNL     1      -5.209   2.431   0.188  1.00  0.00           O  
HETATM   14  C11 UNL     1      -5.655   0.045   0.065  1.00  0.00           C  
HETATM   15  C12 UNL     1      -5.190  -1.229  -0.008  1.00  0.00           C  
HETATM   16  O4  UNL     1      -6.035  -2.328  -0.057  1.00  0.00           O  
HETATM   17  C13 UNL     1      -3.828  -1.449  -0.037  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.925  -0.398   0.009  1.00  0.00           C  
HETATM   19  O5  UNL     1      -1.565  -0.568  -0.017  1.00  0.00           O  
HETATM   20  C15 UNL     1       1.688   0.706   0.397  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.933   0.219   0.717  1.00  0.00           C  
HETATM   22  O6  UNL     1       3.937   0.972   1.256  1.00  0.00           O  
HETATM   23  S1  UNL     1       5.082   1.805   0.302  1.00  0.00           S  
HETATM   24  O7  UNL     1       6.463   1.285   0.508  1.00  0.00           O  
HETATM   25  O8  UNL     1       4.734   1.684  -1.170  1.00  0.00           O  
HETATM   26  O9  UNL     1       5.066   3.426   0.768  1.00  0.00           O  
HETATM   27  H1  UNL     1       5.646  -3.241   1.078  1.00  0.00           H  
HETATM   28  H2  UNL     1       4.774  -3.193  -0.539  1.00  0.00           H  
HETATM   29  H3  UNL     1       3.909  -3.681   0.958  1.00  0.00           H  
HETATM   30  H4  UNL     1       2.422  -2.980  -0.250  1.00  0.00           H  
HETATM   31  H5  UNL     1       0.226  -2.051  -0.796  1.00  0.00           H  
HETATM   32  H6  UNL     1      -0.727   0.339  -1.627  1.00  0.00           H  
HETATM   33  H7  UNL     1      -0.738   2.486  -0.934  1.00  0.00           H  
HETATM   34  H8  UNL     1      -0.495   2.165   0.804  1.00  0.00           H  
HETATM   35  H9  UNL     1      -6.194   2.658   0.212  1.00  0.00           H  
HETATM   36  H10 UNL     1      -6.733   0.237   0.089  1.00  0.00           H  
HETATM   37  H11 UNL     1      -6.369  -2.705  -0.916  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.406  -2.443  -0.095  1.00  0.00           H  
HETATM   39  H13 UNL     1       1.489   1.749   0.583  1.00  0.00           H  
HETATM   40  H14 UNL     1       5.763   3.909   0.272  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   30
CONECT    5    6    6   31
CONECT    6    7   20
CONECT    7    8   19   32
CONECT    8    9   33   34
CONECT    9   10   10   11
CONECT   11   12   12   18
CONECT   12   13   14
CONECT   13   35
CONECT   14   15   15   36
CONECT   15   16   17
CONECT   16   37
CONECT   17   18   18   38
CONECT   18   19
CONECT   20   21   21   39
CONECT   21   22
CONECT   22   23
CONECT   23   24   24   25   25
CONECT   23   26
CONECT   26   40
END

HMDB0029202
     RDKit          3D
hesperetin 3'-O-sulfate
 40 42  0  0  0  0  0  0  0  0999 V2000
    4.6939   -2.9993    0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192   -1.6445    0.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711   -1.1264    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -1.9332   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9745   -1.3931   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922   -0.0490   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6474    0.4065   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9986    1.7848   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641    1.9759    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950    3.1249    0.3644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4206    0.8846    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7882    1.1168    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2086    2.4305    0.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6553    0.0452    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1897   -1.2285   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0353   -2.3282   -0.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8278   -1.4490   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9255   -0.3983    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5654   -0.5684   -0.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883    0.7061    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330    0.2194    0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374    0.9723    1.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0815    1.8049    0.3018 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.4627    1.2854    0.5078 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339    1.6841   -1.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0655    3.4260    0.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6459   -3.2407    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7745   -3.1931   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089   -3.6810    0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218   -2.9804   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262   -2.0508   -0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266    0.3388   -1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384    2.4864   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955    2.1653    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1943    2.6578    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7331    0.2367    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3694   -2.7046   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4061   -2.4426   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891    1.7495    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7627    3.9091    0.2723 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
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
  6 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
 21  3  1  0
 19  7  1  0
 18 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  0
  8 33  1  0
  8 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 20 39  1  0
 26 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₁₆H₁₄O₉S

Average Molecular Weight

382.342

Monoisotopic Molecular Weight

382.035852736

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1OS(O)(=O)=O)C1CC(=O)C2=C(O1)C=C(O)C=C2O

InChI Identifier

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

InChI Key

AXWNOFHBYPBYNO-UHFFFAOYSA-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
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Flavan
Chromone
Phenylsulfate
Chromane
Benzopyran
Arylsulfate
1-benzopyran
Aryl ketone
Methoxybenzene
Aryl alkyl ketone
Anisole
Phenoxy compound
Phenol ether
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Sulfuric acid ester
Sulfate-ester
Monocyclic benzene moiety
Sulfuric acid monoester
Vinylogous acid
Organic sulfuric acid or derivatives
Ketone
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
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)

Cellular substructure

Membrane (HMDB: HMDB0029202)
Cell membrane (HMDB: HMDB0029202)

Excreta

Biofluid or Excreta

Urine (PMID: 20100371)

Source

Endogenous

Endogenous (HMDB: HMDB0029202)

Plant

Plant (HMDB: HMDB0029202)

Citrus (HMDB: HMDB0029202)

Vegetable

Tomato (HMDB: HMDB0029202)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0029202)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.63 g/L	ALOGPS
logP	0.41	ALOGPS
logP	2.2	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-3.9	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	35.35 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
DarkChem	[M+H]+	189.139	31661259
DarkChem	[M-H]-	186.617	31661259
DeepCCS	[M+H]+	178.568	30932474
DeepCCS	[M-H]-	176.21	30932474
DeepCCS	[M-2H]-	210.346	30932474
DeepCCS	[M+Na]+	186.12	30932474
AllCCS	[M+H]+	186.2	32859911
AllCCS	[M+H-H2O]+	183.1	32859911
AllCCS	[M+NH4]+	189.0	32859911
AllCCS	[M+Na]+	189.8	32859911
AllCCS	[M-H]-	181.9	32859911
AllCCS	[M+Na-2H]-	181.6	32859911
AllCCS	[M+HCOO]-	181.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.47 minutes	32390414
Predicted by Siyang on May 30, 2022	12.5621 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.49 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2016.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	265.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	145.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	127.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	531.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	580.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	127.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	980.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	431.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1468.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	320.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	356.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	395.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	194.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	147.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
hesperetin 3'-O-sulfate	COC1=CC=C(C=C1OS(O)(=O)=O)C1CC(=O)C2=C(O1)C=C(O)C=C2O	5201.8	Standard polar	33892256
hesperetin 3'-O-sulfate	COC1=CC=C(C=C1OS(O)(=O)=O)C1CC(=O)C2=C(O1)C=C(O)C=C2O	3066.6	Standard non polar	33892256
hesperetin 3'-O-sulfate	COC1=CC=C(C=C1OS(O)(=O)=O)C1CC(=O)C2=C(O1)C=C(O)C=C2O	3485.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
hesperetin 3'-O-sulfate,1TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1OS(=O)(=O)O	3409.8	Semi standard non polar	33892256
hesperetin 3'-O-sulfate,1TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O2)C=C1OS(=O)(=O)O	3387.0	Semi standard non polar	33892256
hesperetin 3'-O-sulfate,1TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	3404.8	Semi standard non polar	33892256
hesperetin 3'-O-sulfate,2TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1OS(=O)(=O)O	3319.9	Semi standard non polar	33892256
hesperetin 3'-O-sulfate,2TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	3347.0	Semi standard non polar	33892256
hesperetin 3'-O-sulfate,2TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O2)C=C1OS(=O)(=O)O[Si](C)(C)C	3317.7	Semi standard non polar	33892256
hesperetin 3'-O-sulfate,3TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1OS(=O)(=O)O[Si](C)(C)C	3316.5	Semi standard non polar	33892256
hesperetin 3'-O-sulfate,3TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1OS(=O)(=O)O[Si](C)(C)C	3459.0	Standard non polar	33892256
hesperetin 3'-O-sulfate,1TBDMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1OS(=O)(=O)O	3680.6	Semi standard non polar	33892256
hesperetin 3'-O-sulfate,1TBDMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1OS(=O)(=O)O	3660.8	Semi standard non polar	33892256
hesperetin 3'-O-sulfate,1TBDMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	3671.8	Semi standard non polar	33892256
hesperetin 3'-O-sulfate,2TBDMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1OS(=O)(=O)O	3863.2	Semi standard non polar	33892256
hesperetin 3'-O-sulfate,2TBDMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	3860.4	Semi standard non polar	33892256
hesperetin 3'-O-sulfate,2TBDMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	3819.3	Semi standard non polar	33892256
hesperetin 3'-O-sulfate,3TBDMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4007.3	Semi standard non polar	33892256
hesperetin 3'-O-sulfate,3TBDMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4245.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - hesperetin 3'-O-sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udr-1249000000-1119dc07497948f6458a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - hesperetin 3'-O-sulfate GC-MS (2 TMS) - 70eV, Positive	splash10-0ik9-2440940000-7377490a3a1d55882064	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - hesperetin 3'-O-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 3'-O-sulfate 10V, Positive-QTOF	splash10-001i-0119000000-8a07cb9ae4d601fc08f5	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hesperetin 3'-O-sulfate 20V, Positive-QTOF	splash10-0uy0-0549000000-4e2affb3188d74f928e8	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hesperetin 3'-O-sulfate 40V, Positive-QTOF	splash10-0udi-5930000000-01a56302bd2459cdf3a7	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hesperetin 3'-O-sulfate 10V, Negative-QTOF	splash10-001i-0009000000-cc6c424c16cf2698f33c	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hesperetin 3'-O-sulfate 20V, Negative-QTOF	splash10-0ue9-0269000000-bec141fba8d64747be1d	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hesperetin 3'-O-sulfate 40V, Negative-QTOF	splash10-0019-4691000000-742ef42fa2744f0f7e57	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hesperetin 3'-O-sulfate 10V, Positive-QTOF	splash10-001i-0509000000-efbcd3a94f738a276757	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hesperetin 3'-O-sulfate 20V, Positive-QTOF	splash10-0fai-0906000000-15b873c05b81f9f867d2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hesperetin 3'-O-sulfate 40V, Positive-QTOF	splash10-0udi-0900000000-1a51a34ca149f59a1099	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hesperetin 3'-O-sulfate 10V, Negative-QTOF	splash10-001i-0009000000-9337dd4b8e42dedd15cc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hesperetin 3'-O-sulfate 20V, Negative-QTOF	splash10-001i-0309000000-97e0e04bce897ae03805	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hesperetin 3'-O-sulfate 40V, Negative-QTOF	splash10-03dr-2910000000-ac7509be81c85a83c274	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 793	20100371	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

FDB029911

KNApSAcK ID

Not Available

Chemspider ID

35032835

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750808

PDB ID

Not Available

ChEBI ID

172612

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 3'-O-sulfate (HMDB0029202)

MOL for HMDB0029202 (hesperetin 3'-O-sulfate)

3D MOL for HMDB0029202 (hesperetin 3'-O-sulfate)

3D SDF for HMDB0029202 (hesperetin 3'-O-sulfate)

3D-SDF for HMDB0029202 (hesperetin 3'-O-sulfate)

PDB for HMDB0029202 (hesperetin 3'-O-sulfate)

3D PDB for HMDB0029202 (hesperetin 3'-O-sulfate)

SMILES for HMDB0029202 (hesperetin 3'-O-sulfate)

INCHI for HMDB0029202 (hesperetin 3'-O-sulfate)

Structure for HMDB0029202 (hesperetin 3'-O-sulfate)

3D Structure for HMDB0029202 (hesperetin 3'-O-sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra