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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-08 14:59:39 UTC

Update Date

2021-09-14 14:57:37 UTC

HMDB ID

HMDB0029203

Secondary Accession Numbers

HMDB29203

Metabolite Identification

Common Name

hesperetin-7-O-glucuronide

Description

hesperetin-7-O-glucuronide, also known as HPT7G compound, belongs to the class of organic compounds known as phenylbenzo-1,4-dioxanes. These are benzo-1,3-dioxanes having a phenyl group attached to the 1,4-dioxane moiety. Based on a literature review very few articles have been published on hesperetin-7-O-glucuronide.

Structure

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

  Mrv1652308071918032D          

 33 36  0  0  0  0            999 V2000
   -2.3277   -0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277   -2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987   -0.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987   -2.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843   -1.2670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2964    0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7254    0.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255   -0.6836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3400   -1.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9233   -0.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5067   -1.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2212   -0.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8087   -1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9837   -1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5067   -0.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277   -3.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4003   -1.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5231   -1.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9356   -1.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9233    0.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0901    0.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398    0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 13  1  4  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
  4 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 29  1  0  0  0  0
 23 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  2  0  0  0  0
 18 33  1  0  0  0  0
M  END

HMDB0029203
     RDKit          3D
hesperetin-7-O-glucuronide
 55 58  0  0  0  0  0  0  0  0999 V2000
    7.5176   -1.9063   -3.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5114   -0.7945   -2.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4068   -0.4689   -1.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2885   -1.2518   -1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967   -0.9158   -0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130    0.1786    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    0.4769    0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0685    1.8298    1.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595    1.8656    2.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    1.4871    1.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607    1.8476    2.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002    2.6086    3.7845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183    1.4795    2.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759    0.7251    1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588    0.3114    0.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2521    0.5210    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278   -0.7106    1.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8220   -1.6063    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5913   -2.8090    0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1158   -2.8763    1.7716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7722   -3.9042   -0.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4439   -1.0983   -1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1435   -2.0272   -2.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9222    0.2637   -1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4712    0.8159   -2.5062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1498    1.1318   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4595    0.9752    0.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979    0.3597    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494    0.7309    0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220    0.3697    0.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3486    0.9609    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4433    0.6280   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5584    1.4520   -0.6745 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3277   -1.7519   -3.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5534   -1.8974   -3.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6220   -2.8547   -2.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2324   -2.1257   -2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281   -1.5485   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9533   -0.2713    1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519    2.5935    0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9637    1.9904    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977    2.8917    4.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915    1.7919    2.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2744    1.1171    1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7990   -1.9694   -0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0435   -4.2343   -0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5412   -1.0281   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5804   -1.7238   -2.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8107    0.1779   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3652    1.8111   -2.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8839    2.1550   -0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5164    1.3722    1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293   -0.2387   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3881    1.8334    0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3767    1.2599   -1.2344 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  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14 28  1  0
 28 29  2  0
 29 30  1  0
  6 31  1  0
 31 32  2  0
 32 33  1  0
 32  3  1  0
 30  7  1  0
 29 10  1  0
 26 16  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
 12 42  1  0
 13 43  1  0
 16 44  1  0
 18 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 31 54  1  0
 33 55  1  0
M  END

  Mrv1652308071918032D          

 33 36  0  0  0  0            999 V2000
   -2.3277   -0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277   -2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987   -0.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987   -2.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843   -1.2670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2964    0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7254    0.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255   -0.6836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3400   -1.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9233   -0.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5067   -1.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2212   -0.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8087   -1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9837   -1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5067   -0.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277   -3.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4003   -1.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5231   -1.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9356   -1.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9233    0.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0901    0.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398    0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 13  1  4  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
  4 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 29  1  0  0  0  0
 23 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  2  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029203

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1O)C1COC2=C(O)C=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O12/c1-29-12-3-2-8(4-10(12)22)14-7-30-18-11(23)5-9(6-13(18)32-14)31-21-17(26)15(24)16(25)19(33-21)20(27)28/h2-6,14-17,19,21-26H,7H2,1H3,(H,27,28)

> <INCHI_KEY>
PLNORHFXCFFTRD-UHFFFAOYSA-N

> <FORMULA>
C21H22O12

> <MOLECULAR_WEIGHT>
466.3922

> <EXACT_MASS>
466.111126168

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
43.93835074681193

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-{[8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
0.2544577426666674

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.504236494264077

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.691245918920847

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826778107309

> <JCHEM_POLAR_SURFACE_AREA>
184.6

> <JCHEM_REFRACTIVITY>
105.71589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-{[8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029203
     RDKit          3D
hesperetin-7-O-glucuronide
 55 58  0  0  0  0  0  0  0  0999 V2000
    7.5176   -1.9063   -3.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5114   -0.7945   -2.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4068   -0.4689   -1.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2885   -1.2518   -1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967   -0.9158   -0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130    0.1786    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    0.4769    0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0685    1.8298    1.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595    1.8656    2.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    1.4871    1.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607    1.8476    2.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002    2.6086    3.7845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183    1.4795    2.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759    0.7251    1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588    0.3114    0.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2521    0.5210    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278   -0.7106    1.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8220   -1.6063    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5913   -2.8090    0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1158   -2.8763    1.7716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7722   -3.9042   -0.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4439   -1.0983   -1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1435   -2.0272   -2.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9222    0.2637   -1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4712    0.8159   -2.5062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1498    1.1318   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4595    0.9752    0.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979    0.3597    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494    0.7309    0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220    0.3697    0.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3486    0.9609    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4433    0.6280   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5584    1.4520   -0.6745 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3277   -1.7519   -3.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5534   -1.8974   -3.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6220   -2.8547   -2.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2324   -2.1257   -2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281   -1.5485   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9533   -0.2713    1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519    2.5935    0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9637    1.9904    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977    2.8917    4.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915    1.7919    2.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2744    1.1171    1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7990   -1.9694   -0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0435   -4.2343   -0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5412   -1.0281   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5804   -1.7238   -2.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8107    0.1779   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3652    1.8111   -2.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8839    2.1550   -0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5164    1.3722    1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293   -0.2387   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3881    1.8334    0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3767    1.2599   -1.2344 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  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14 28  1  0
 28 29  2  0
 29 30  1  0
  6 31  1  0
 31 32  2  0
 32 33  1  0
 32  3  1  0
 30  7  1  0
 29 10  1  0
 26 16  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
 12 42  1  0
 13 43  1  0
 16 44  1  0
 18 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 31 54  1  0
 33 55  1  0
M  END

HEADER    PROTEIN                                 07-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-AUG-19         0                                  
HETATM    1  C   UNK     0      -4.345  -1.595   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.679  -2.365   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.679  -3.905   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.345  -4.675   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.011  -3.905   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.011  -2.365   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.678  -1.595   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.678  -4.675   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.344  -3.905   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.344  -2.365   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.420   0.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.086  -0.220   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.086  -1.760   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.420  -2.530   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.754  -1.760   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.754  -0.220   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.420   2.090   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.087   0.550   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -6.768  -1.276   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -8.101  -2.046   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -9.190  -0.957   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -10.279  -2.046   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -11.613  -1.276   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.843  -2.610   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.303  -2.610   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.279  -0.506   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.345  -6.215   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -8.214  -3.699   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -12.176  -3.380   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -12.946  -2.046   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -9.190   0.583   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -11.368   0.583   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.421   1.320   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   27                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    7    9   13                                                  
CONECT   11   12   16   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   10                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   11   15   18                                                  
CONECT   17   11                                                            
CONECT   18   16   33                                                       
CONECT   19    2   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   20   28                                                  
CONECT   26   22   31   32                                                  
CONECT   27    4                                                            
CONECT   28   25                                                            
CONECT   29   24                                                            
CONECT   30   23                                                            
CONECT   31   26                                                            
CONECT   32   26                                                            
CONECT   33   18                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0029203
HETATM    1  C1  UNL     1       7.518  -1.906  -3.198  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.511  -0.794  -2.352  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.407  -0.469  -1.546  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.289  -1.252  -1.573  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.197  -0.916  -0.766  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.213   0.179   0.055  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.040   0.477   0.874  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.068   1.830   1.527  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.960   1.866   2.435  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.700   1.487   1.970  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.461   1.848   2.626  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.400   2.609   3.784  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.718   1.480   2.176  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.776   0.725   1.027  1.00  0.00           C  
HETATM   15  O4  UNL     1      -2.959   0.311   0.500  1.00  0.00           O  
HETATM   16  C12 UNL     1      -4.252   0.521   0.937  1.00  0.00           C  
HETATM   17  O5  UNL     1      -4.828  -0.711   1.253  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.822  -1.606   0.219  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.591  -2.809   0.631  1.00  0.00           C  
HETATM   20  O6  UNL     1      -6.116  -2.876   1.772  1.00  0.00           O  
HETATM   21  O7  UNL     1      -5.772  -3.904  -0.200  1.00  0.00           O  
HETATM   22  C15 UNL     1      -5.444  -1.098  -1.053  1.00  0.00           C  
HETATM   23  O8  UNL     1      -5.144  -2.027  -2.058  1.00  0.00           O  
HETATM   24  C16 UNL     1      -4.922   0.264  -1.380  1.00  0.00           C  
HETATM   25  O9  UNL     1      -5.471   0.816  -2.506  1.00  0.00           O  
HETATM   26  C17 UNL     1      -5.150   1.132  -0.136  1.00  0.00           C  
HETATM   27  O10 UNL     1      -6.460   0.975   0.320  1.00  0.00           O  
HETATM   28  C18 UNL     1      -0.598   0.360   0.362  1.00  0.00           C  
HETATM   29  C19 UNL     1       0.649   0.731   0.817  1.00  0.00           C  
HETATM   30  O11 UNL     1       1.822   0.370   0.159  1.00  0.00           O  
HETATM   31  C20 UNL     1       5.349   0.961   0.073  1.00  0.00           C  
HETATM   32  C21 UNL     1       6.443   0.628  -0.734  1.00  0.00           C  
HETATM   33  O12 UNL     1       7.558   1.452  -0.674  1.00  0.00           O  
HETATM   34  H1  UNL     1       8.328  -1.752  -3.960  1.00  0.00           H  
HETATM   35  H2  UNL     1       6.553  -1.897  -3.765  1.00  0.00           H  
HETATM   36  H3  UNL     1       7.622  -2.855  -2.650  1.00  0.00           H  
HETATM   37  H4  UNL     1       5.232  -2.126  -2.207  1.00  0.00           H  
HETATM   38  H5  UNL     1       3.328  -1.548  -0.805  1.00  0.00           H  
HETATM   39  H6  UNL     1       2.953  -0.271   1.716  1.00  0.00           H  
HETATM   40  H7  UNL     1       2.952   2.593   0.731  1.00  0.00           H  
HETATM   41  H8  UNL     1       3.964   1.990   2.162  1.00  0.00           H  
HETATM   42  H9  UNL     1       0.498   2.892   4.137  1.00  0.00           H  
HETATM   43  H10 UNL     1      -2.591   1.792   2.732  1.00  0.00           H  
HETATM   44  H11 UNL     1      -4.274   1.117   1.856  1.00  0.00           H  
HETATM   45  H12 UNL     1      -3.799  -1.969  -0.034  1.00  0.00           H  
HETATM   46  H13 UNL     1      -5.043  -4.234  -0.820  1.00  0.00           H  
HETATM   47  H14 UNL     1      -6.541  -1.028  -0.909  1.00  0.00           H  
HETATM   48  H15 UNL     1      -5.580  -1.724  -2.884  1.00  0.00           H  
HETATM   49  H16 UNL     1      -3.811   0.178  -1.473  1.00  0.00           H  
HETATM   50  H17 UNL     1      -5.365   1.811  -2.434  1.00  0.00           H  
HETATM   51  H18 UNL     1      -4.884   2.155  -0.384  1.00  0.00           H  
HETATM   52  H19 UNL     1      -6.516   1.372   1.223  1.00  0.00           H  
HETATM   53  H20 UNL     1      -0.629  -0.239  -0.551  1.00  0.00           H  
HETATM   54  H21 UNL     1       5.388   1.833   0.713  1.00  0.00           H  
HETATM   55  H22 UNL     1       8.377   1.260  -1.234  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3
CONECT    3    4    4   32
CONECT    4    5   37
CONECT    5    6    6   38
CONECT    6    7   31
CONECT    7    8   30   39
CONECT    8    9   40   41
CONECT    9   10
CONECT   10   11   11   29
CONECT   11   12   13
CONECT   12   42
CONECT   13   14   14   43
CONECT   14   15   28
CONECT   15   16
CONECT   16   17   26   44
CONECT   17   18
CONECT   18   19   22   45
CONECT   19   20   20   21
CONECT   21   46
CONECT   22   23   24   47
CONECT   23   48
CONECT   24   25   26   49
CONECT   25   50
CONECT   26   27   51
CONECT   27   52
CONECT   28   29   29   53
CONECT   29   30
CONECT   31   32   32   54
CONECT   32   33
CONECT   33   55
END

HMDB0029203
     RDKit          3D
hesperetin-7-O-glucuronide
 55 58  0  0  0  0  0  0  0  0999 V2000
    7.5176   -1.9063   -3.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5114   -0.7945   -2.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4068   -0.4689   -1.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2885   -1.2518   -1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967   -0.9158   -0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130    0.1786    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    0.4769    0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0685    1.8298    1.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595    1.8656    2.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    1.4871    1.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607    1.8476    2.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002    2.6086    3.7845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183    1.4795    2.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759    0.7251    1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588    0.3114    0.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2521    0.5210    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278   -0.7106    1.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8220   -1.6063    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5913   -2.8090    0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1158   -2.8763    1.7716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7722   -3.9042   -0.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4439   -1.0983   -1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1435   -2.0272   -2.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9222    0.2637   -1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4712    0.8159   -2.5062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1498    1.1318   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4595    0.9752    0.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979    0.3597    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494    0.7309    0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220    0.3697    0.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3486    0.9609    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4433    0.6280   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5584    1.4520   -0.6745 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3277   -1.7519   -3.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5534   -1.8974   -3.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6220   -2.8547   -2.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2324   -2.1257   -2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281   -1.5485   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9533   -0.2713    1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519    2.5935    0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9637    1.9904    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977    2.8917    4.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915    1.7919    2.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2744    1.1171    1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7990   -1.9694   -0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0435   -4.2343   -0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5412   -1.0281   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5804   -1.7238   -2.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8107    0.1779   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3652    1.8111   -2.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8839    2.1550   -0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5164    1.3722    1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293   -0.2387   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3881    1.8334    0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3767    1.2599   -1.2344 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  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14 28  1  0
 28 29  2  0
 29 30  1  0
  6 31  1  0
 31 32  2  0
 32 33  1  0
 32  3  1  0
 30  7  1  0
 29 10  1  0
 26 16  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
 12 42  1  0
 13 43  1  0
 16 44  1  0
 18 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 31 54  1  0
 33 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
HPT7g Compound	HMDB
3,4,5-Trihydroxy-6-{[8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]oxy}oxane-2-carboxylate	HMDB
Hesperetin-7-O-glucuronide	MeSH

Chemical Formula

C₂₁H₂₂O₁₂

Average Molecular Weight

466.3922

Monoisotopic Molecular Weight

466.111126168

IUPAC Name

3,4,5-trihydroxy-6-{[8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]oxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{[8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1O)C1COC2=C(O)C=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2O1

InChI Identifier

InChI=1S/C21H22O12/c1-29-12-3-2-8(4-10(12)22)14-7-30-18-11(23)5-9(6-13(18)32-14)31-21-17(26)15(24)16(25)19(33-21)20(27)28/h2-6,14-17,19,21-26H,7H2,1H3,(H,27,28)

InChI Key

PLNORHFXCFFTRD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylbenzo-1,4-dioxanes. These are benzo-1,3-dioxanes having a phenyl group attached to the 1,4-dioxane moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxanes

Sub Class

Phenylbenzodioxanes

Direct Parent

Phenylbenzo-1,4-dioxanes

Alternative Parents

Substituents

2-phenylbenzo-1,4-dioxane
Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Methoxyphenol
Benzo-1,4-dioxane
Phenoxy compound
Phenol ether
Anisole
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Beta-hydroxy acid
Phenol
Monocyclic benzene moiety
Benzenoid
Hydroxy acid
Pyran
Monosaccharide
Para-dioxin
Oxane
Secondary alcohol
Ether
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Polyol
Acetal
Organic oxygen compound
Alcohol
Carbonyl group
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)

Organ

Liver (HMDB: HMDB0029203)
Kidney (HMDB: HMDB0029203)

Excreta

Biofluid or Excreta

Urine (PMID: 24390407)

Source

Endogenous

Endogenous (HMDB: HMDB0029203)

Process

Not Available

Role

Biological role

Waste product (HMDB: HMDB0029203)

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	1.55 g/L	ALOGPS
logP	0.82	ALOGPS
logP	0.25	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	2.69	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	184.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	105.72 m³·mol⁻¹	ChemAxon
Polarizability	43.94 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	206.038	31661259
DarkChem	[M-H]-	207.301	31661259
DeepCCS	[M+H]+	199.385	30932474
DeepCCS	[M-H]-	197.027	30932474
DeepCCS	[M-2H]-	230.325	30932474
DeepCCS	[M+Na]+	205.553	30932474
AllCCS	[M+H]+	205.1	32859911
AllCCS	[M+H-H2O]+	203.1	32859911
AllCCS	[M+NH4]+	207.0	32859911
AllCCS	[M+Na]+	207.5	32859911
AllCCS	[M-H]-	199.1	32859911
AllCCS	[M+Na-2H]-	199.5	32859911
AllCCS	[M+HCOO]-	200.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
hesperetin-7-O-glucuronide	COC1=CC=C(C=C1O)C1COC2=C(O)C=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2O1	5127.9	Standard polar	33892256
hesperetin-7-O-glucuronide	COC1=CC=C(C=C1O)C1COC2=C(O)C=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2O1	4086.0	Standard non polar	33892256
hesperetin-7-O-glucuronide	COC1=CC=C(C=C1O)C1COC2=C(O)C=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2O1	4230.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
hesperetin-7-O-glucuronide,1TMS,isomer #1	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	4140.2	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,1TMS,isomer #2	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1O	4120.2	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,1TMS,isomer #3	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O	4092.3	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,1TMS,isomer #4	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	4126.1	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,1TMS,isomer #5	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	4124.1	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,1TMS,isomer #6	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)C=C1O	4121.0	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,2TMS,isomer #1	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4007.7	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,2TMS,isomer #10	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O	3973.1	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,2TMS,isomer #11	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	3985.5	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,2TMS,isomer #12	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	3979.2	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,2TMS,isomer #13	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	4014.0	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,2TMS,isomer #14	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O	3998.5	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,2TMS,isomer #15	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	3991.8	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,2TMS,isomer #2	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	4001.3	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,2TMS,isomer #3	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	3959.4	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,2TMS,isomer #4	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C	3995.4	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,2TMS,isomer #5	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	3995.3	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,2TMS,isomer #6	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1O	4000.5	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,2TMS,isomer #7	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1O	3955.2	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,2TMS,isomer #8	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1O	3995.6	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,2TMS,isomer #9	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O	3996.6	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,3TMS,isomer #1	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3896.0	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,3TMS,isomer #10	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	3905.7	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,3TMS,isomer #11	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1O	3893.7	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,3TMS,isomer #12	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1O	3907.0	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,3TMS,isomer #13	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O	3908.0	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,3TMS,isomer #14	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1O	3921.5	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,3TMS,isomer #15	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O	3909.6	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,3TMS,isomer #16	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O	3922.3	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,3TMS,isomer #17	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	3909.7	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,3TMS,isomer #18	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	3913.8	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,3TMS,isomer #19	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O	3936.3	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,3TMS,isomer #2	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3867.8	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,3TMS,isomer #20	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O	3910.1	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,3TMS,isomer #3	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3895.4	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,3TMS,isomer #4	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3901.1	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,3TMS,isomer #5	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	3885.4	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,3TMS,isomer #6	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C	3900.4	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,3TMS,isomer #7	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	3895.2	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,3TMS,isomer #8	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C	3903.0	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,3TMS,isomer #9	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	3899.9	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,4TMS,isomer #1	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3820.1	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,4TMS,isomer #10	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	3847.8	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,4TMS,isomer #11	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1O	3846.8	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,4TMS,isomer #12	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O	3867.8	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,4TMS,isomer #13	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O	3843.3	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,4TMS,isomer #14	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O	3865.2	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,4TMS,isomer #15	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O	3859.8	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,4TMS,isomer #2	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3833.7	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,4TMS,isomer #3	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3838.9	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,4TMS,isomer #4	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3855.4	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,4TMS,isomer #5	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3857.6	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,4TMS,isomer #6	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3855.0	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,4TMS,isomer #7	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C	3838.8	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,4TMS,isomer #8	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	3859.0	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,4TMS,isomer #9	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	3833.6	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,5TMS,isomer #1	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3804.4	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,5TMS,isomer #2	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3820.3	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,5TMS,isomer #3	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3796.2	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,5TMS,isomer #4	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3813.9	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,5TMS,isomer #5	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	3825.6	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,5TMS,isomer #6	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O	3830.9	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,6TMS,isomer #1	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3801.2	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,1TBDMS,isomer #1	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4418.1	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,1TBDMS,isomer #2	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4413.4	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,1TBDMS,isomer #3	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1O	4394.6	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,1TBDMS,isomer #4	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1O	4445.7	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,1TBDMS,isomer #5	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	4432.7	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,1TBDMS,isomer #6	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)C=C1O	4397.9	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,2TBDMS,isomer #1	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[Si](C)(C)C(C)(C)C	4513.1	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,2TBDMS,isomer #10	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1O	4510.8	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,2TBDMS,isomer #11	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1O	4564.7	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,2TBDMS,isomer #12	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	4562.6	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,2TBDMS,isomer #13	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1O	4535.5	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,2TBDMS,isomer #14	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	4574.2	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,2TBDMS,isomer #15	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	4521.4	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,2TBDMS,isomer #2	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4481.1	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,2TBDMS,isomer #3	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4491.0	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,2TBDMS,isomer #4	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4536.1	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,2TBDMS,isomer #5	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4523.2	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,2TBDMS,isomer #6	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4487.6	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,2TBDMS,isomer #7	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4496.3	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,2TBDMS,isomer #8	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4543.0	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,2TBDMS,isomer #9	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4527.9	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,3TBDMS,isomer #1	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[Si](C)(C)C(C)(C)C	4589.8	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,3TBDMS,isomer #10	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4649.1	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,3TBDMS,isomer #11	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4592.8	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,3TBDMS,isomer #12	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4620.1	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,3TBDMS,isomer #13	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4607.5	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,3TBDMS,isomer #14	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4626.8	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,3TBDMS,isomer #15	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4628.9	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,3TBDMS,isomer #16	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4644.4	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,3TBDMS,isomer #17	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1O	4652.4	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,3TBDMS,isomer #18	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	4668.0	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,3TBDMS,isomer #19	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	4676.5	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,3TBDMS,isomer #2	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[Si](C)(C)C(C)(C)C	4592.8	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,3TBDMS,isomer #20	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	4658.3	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,3TBDMS,isomer #3	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[Si](C)(C)C(C)(C)C	4628.6	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,3TBDMS,isomer #4	COC1=CC=C(C2COC3=C(C=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[Si](C)(C)C(C)(C)C	4619.9	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,3TBDMS,isomer #5	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4595.1	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,3TBDMS,isomer #6	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4624.4	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,3TBDMS,isomer #7	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4608.0	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,3TBDMS,isomer #8	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4631.8	Semi standard non polar	33892256
hesperetin-7-O-glucuronide,3TBDMS,isomer #9	COC1=CC=C(C2COC3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4630.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - hesperetin-7-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-054k-9107400000-5ac569c722dbf12ccee6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - hesperetin-7-O-glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-014i-7712149000-539545bdb192d433e205	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - hesperetin-7-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - hesperetin-7-O-glucuronide 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-7-O-glucuronide 10V, Negative-QTOF	splash10-014r-1140900000-82fd163d773be474bc97	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hesperetin-7-O-glucuronide 20V, Negative-QTOF	splash10-0079-2390400000-966d201cf1aa9aa9e9a4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hesperetin-7-O-glucuronide 40V, Negative-QTOF	splash10-00dr-4970000000-09fc5c249e2816804391	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hesperetin-7-O-glucuronide 10V, Negative-QTOF	splash10-014i-0310900000-dc1eb070c37e660b9604	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hesperetin-7-O-glucuronide 20V, Negative-QTOF	splash10-052r-4392300000-48ed2af4ae3934278087	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hesperetin-7-O-glucuronide 40V, Negative-QTOF	splash10-0a4r-3292400000-0bc473093fbc2cf52ea0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hesperetin-7-O-glucuronide 10V, Positive-QTOF	splash10-0007-0390700000-28678f70c89568379405	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hesperetin-7-O-glucuronide 20V, Positive-QTOF	splash10-01ox-0390000000-dd4f2cc9a292269d183c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hesperetin-7-O-glucuronide 40V, Positive-QTOF	splash10-0f9b-1920000000-c51c9830e841ee264ab8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hesperetin-7-O-glucuronide 10V, Positive-QTOF	splash10-00kg-0050900000-58ea06a56b903046e34f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hesperetin-7-O-glucuronide 20V, Positive-QTOF	splash10-0006-0292200000-adbf0034000ceac14636	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hesperetin-7-O-glucuronide 40V, Positive-QTOF	splash10-0f9f-1983100000-97fa2ff1de14e6f24b30	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

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
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24390407	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	26269369	details
Urine	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	Normal	Not Available	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

FDB031397

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

131750809

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-7-O-glucuronide (HMDB0029203)

MOL for HMDB0029203 (hesperetin-7-O-glucuronide)

3D MOL for HMDB0029203 (hesperetin-7-O-glucuronide)

3D SDF for HMDB0029203 (hesperetin-7-O-glucuronide)

3D-SDF for HMDB0029203 (hesperetin-7-O-glucuronide)

PDB for HMDB0029203 (hesperetin-7-O-glucuronide)

3D PDB for HMDB0029203 (hesperetin-7-O-glucuronide)

SMILES for HMDB0029203 (hesperetin-7-O-glucuronide)

INCHI for HMDB0029203 (hesperetin-7-O-glucuronide)

Structure for HMDB0029203 (hesperetin-7-O-glucuronide)

3D Structure for HMDB0029203 (hesperetin-7-O-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra