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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:47 UTC

Update Date

2022-03-07 02:52:41 UTC

HMDB ID

HMDB0030747

Secondary Accession Numbers

HMDB30747

Metabolite Identification

Common Name

Hesperetin 7-glucoside

Description

Hesperetin 7-glucoside belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Thus, hesperetin 7-glucoside is considered to be a flavonoid. Based on a literature review very few articles have been published on Hesperetin 7-glucoside.

Structure

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


  Mrv0541 05061305282D          

 33 36  0  0  0  0            999 V2000
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 14  3  1  0  0  0  0
 14 11  2  0  0  0  0
 15  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  2  0  0  0  0
 17  8  1  0  0  0  0
 18 12  2  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  8  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  1  0  0  0  0
 26 13  2  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30  1  1  0  0  0  0
 30 14  1  0  0  0  0
 31 10  1  0  0  0  0
 31 22  1  0  0  0  0
 32 15  1  0  0  0  0
 32 16  1  0  0  0  0
 33 17  1  0  0  0  0
 33 22  1  0  0  0  0
M  END

HMDB0030747
     RDKit          3D
Hesperetin 7-glucoside
 57 60  0  0  0  0  0  0  0  0999 V2000
    9.3276   -0.4641   -1.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1959    0.2056   -2.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931    0.2150   -1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8930   -0.4183   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6736   -0.3877    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6003    0.2695    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3119    0.3069    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542   -0.6261    2.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259   -0.6222    2.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8844   -0.7680    3.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368   -0.4432    1.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398   -0.5557    2.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873   -0.8558    3.6982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905   -0.3917    1.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585   -0.0938    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847    0.0991   -0.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8614    0.0442   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3783    1.3121   -0.5800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7393    1.3902   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1358    1.0052    1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5649    1.7995    2.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5062    0.5456   -1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0374    1.3593   -2.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6725   -0.5045   -2.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5332   -1.5948   -2.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5422   -1.0149   -1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9645   -2.0828   -0.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1700    0.0283   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9642   -0.1404    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370   -0.0275   -0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363    0.9010   -1.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9229    0.8800   -1.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0070    1.5265   -3.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1173   -1.5331   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6221    0.0829   -0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1671   -0.3166   -2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7440   -0.9427    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6334   -0.8980    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1646    1.3397    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1512   -0.3134    2.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367   -1.6837    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4821   -0.9557    4.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5795   -0.4898    2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0329   -0.1923    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0333    2.4522   -0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0056   -0.0836    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2500    1.1733    1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6917    1.3495    2.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3959    0.1107   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0544    2.3224   -2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3215   -0.1634   -3.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2813   -2.3902   -1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7830   -1.4442   -1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5780   -2.0086    0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196    0.2615   -1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8616    1.4212   -1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2134    2.0055   -3.4502 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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 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 11  1  0
 26 17  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
 13 42  1  0
 14 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 31 56  1  0
 33 57  1  0
M  END


  Mrv0541 05061305282D          

 33 36  0  0  0  0            999 V2000
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 14  3  1  0  0  0  0
 14 11  2  0  0  0  0
 15  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  2  0  0  0  0
 17  8  1  0  0  0  0
 18 12  2  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  8  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  1  0  0  0  0
 26 13  2  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30  1  1  0  0  0  0
 30 14  1  0  0  0  0
 31 10  1  0  0  0  0
 31 22  1  0  0  0  0
 32 15  1  0  0  0  0
 32 16  1  0  0  0  0
 33 17  1  0  0  0  0
 33 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030747

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O11/c1-30-14-3-2-9(4-11(14)24)15-7-13(26)18-12(25)5-10(6-16(18)32-15)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,15,17,19-25,27-29H,7-8H2,1H3

> <INCHI_KEY>
ADSYMQORONDIDD-UHFFFAOYSA-N

> <FORMULA>
C22H24O11

> <MOLECULAR_WEIGHT>
464.4194

> <EXACT_MASS>
464.13186161

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
45.66241540785857

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
0.4093686913333339

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.115333415524015

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.513877739984146

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923437586574

> <JCHEM_POLAR_SURFACE_AREA>
175.36999999999995

> <JCHEM_REFRACTIVITY>
109.89739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hesperetin 7-O-glucoside

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030747
     RDKit          3D
Hesperetin 7-glucoside
 57 60  0  0  0  0  0  0  0  0999 V2000
    9.3276   -0.4641   -1.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1959    0.2056   -2.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931    0.2150   -1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8930   -0.4183   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6736   -0.3877    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6003    0.2695    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3119    0.3069    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542   -0.6261    2.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259   -0.6222    2.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8844   -0.7680    3.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368   -0.4432    1.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398   -0.5557    2.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873   -0.8558    3.6982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905   -0.3917    1.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585   -0.0938    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847    0.0991   -0.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8614    0.0442   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3783    1.3121   -0.5800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7393    1.3902   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1358    1.0052    1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5649    1.7995    2.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5062    0.5456   -1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0374    1.3593   -2.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6725   -0.5045   -2.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5332   -1.5948   -2.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5422   -1.0149   -1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9645   -2.0828   -0.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1700    0.0283   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9642   -0.1404    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370   -0.0275   -0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363    0.9010   -1.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9229    0.8800   -1.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0070    1.5265   -3.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1173   -1.5331   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6221    0.0829   -0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1671   -0.3166   -2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7440   -0.9427    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6334   -0.8980    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1646    1.3397    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1512   -0.3134    2.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367   -1.6837    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4821   -0.9557    4.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5795   -0.4898    2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0329   -0.1923    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0333    2.4522   -0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0056   -0.0836    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2500    1.1733    1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6917    1.3495    2.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3959    0.1107   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0544    2.3224   -2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3215   -0.1634   -3.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2813   -2.3902   -1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7830   -1.4442   -1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5780   -2.0086    0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196    0.2615   -1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8616    1.4212   -1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2134    2.0055   -3.4502 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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 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 11  1  0
 26 17  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
 13 42  1  0
 14 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 31 56  1  0
 33 57  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1   30                                                            
CONECT    2    3    9                                                       
CONECT    3    2   14                                                       
CONECT    4    9   11                                                       
CONECT    5   10   12                                                       
CONECT    6   10   16                                                       
CONECT    7   13   15                                                       
CONECT    8   17   23                                                       
CONECT    9    2    4   15                                                  
CONECT   10    5    6   31                                                  
CONECT   11    4   14   24                                                  
CONECT   12    5   18   25                                                  
CONECT   13    7   18   26                                                  
CONECT   14    3   11   30                                                  
CONECT   15    7    9   32                                                  
CONECT   16    6   18   32                                                  
CONECT   17    8   19   33                                                  
CONECT   18   12   13   16                                                  
CONECT   19   17   20   27                                                  
CONECT   20   19   21   28                                                  
CONECT   21   20   22   29                                                  
CONECT   22   21   31   33                                                  
CONECT   23    8                                                            
CONECT   24   11                                                            
CONECT   25   12                                                            
CONECT   26   13                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29   21                                                            
CONECT   30    1   14                                                       
CONECT   31   10   22                                                       
CONECT   32   15   16                                                       
CONECT   33   17   22                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0030747
HETATM    1  C1  UNL     1       9.328  -0.464  -1.475  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.196   0.206  -2.001  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.993   0.215  -1.279  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.893  -0.418  -0.063  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.674  -0.388   0.631  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.600   0.270   0.093  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.312   0.307   0.828  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.354  -0.626   2.003  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.026  -0.622   2.665  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.884  -0.768   3.905  1.00  0.00           O  
HETATM   11  C9  UNL     1       0.837  -0.443   1.854  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.440  -0.556   2.352  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.587  -0.856   3.698  1.00  0.00           O  
HETATM   14  C11 UNL     1      -1.591  -0.392   1.609  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.458  -0.094   0.272  1.00  0.00           C  
HETATM   16  O4  UNL     1      -2.485   0.099  -0.600  1.00  0.00           O  
HETATM   17  C13 UNL     1      -3.861   0.044  -0.361  1.00  0.00           C  
HETATM   18  O5  UNL     1      -4.378   1.312  -0.580  1.00  0.00           O  
HETATM   19  C14 UNL     1      -5.739   1.390  -0.367  1.00  0.00           C  
HETATM   20  C15 UNL     1      -6.136   1.005   1.038  1.00  0.00           C  
HETATM   21  O6  UNL     1      -5.565   1.799   2.002  1.00  0.00           O  
HETATM   22  C16 UNL     1      -6.506   0.546  -1.332  1.00  0.00           C  
HETATM   23  O7  UNL     1      -7.037   1.359  -2.359  1.00  0.00           O  
HETATM   24  C17 UNL     1      -5.672  -0.505  -2.015  1.00  0.00           C  
HETATM   25  O8  UNL     1      -6.533  -1.595  -2.269  1.00  0.00           O  
HETATM   26  C18 UNL     1      -4.542  -1.015  -1.184  1.00  0.00           C  
HETATM   27  O9  UNL     1      -4.964  -2.083  -0.373  1.00  0.00           O  
HETATM   28  C19 UNL     1      -0.170   0.028  -0.269  1.00  0.00           C  
HETATM   29  C20 UNL     1       0.964  -0.140   0.495  1.00  0.00           C  
HETATM   30  O10 UNL     1       2.237  -0.028  -0.004  1.00  0.00           O  
HETATM   31  C21 UNL     1       4.736   0.901  -1.143  1.00  0.00           C  
HETATM   32  C22 UNL     1       5.923   0.880  -1.834  1.00  0.00           C  
HETATM   33  O11 UNL     1       6.007   1.526  -3.064  1.00  0.00           O  
HETATM   34  H1  UNL     1       9.117  -1.533  -1.272  1.00  0.00           H  
HETATM   35  H2  UNL     1       9.622   0.083  -0.544  1.00  0.00           H  
HETATM   36  H3  UNL     1      10.167  -0.317  -2.191  1.00  0.00           H  
HETATM   37  H4  UNL     1       7.744  -0.943   0.371  1.00  0.00           H  
HETATM   38  H5  UNL     1       5.633  -0.898   1.577  1.00  0.00           H  
HETATM   39  H6  UNL     1       3.165   1.340   1.258  1.00  0.00           H  
HETATM   40  H7  UNL     1       4.151  -0.313   2.741  1.00  0.00           H  
HETATM   41  H8  UNL     1       3.537  -1.684   1.675  1.00  0.00           H  
HETATM   42  H9  UNL     1      -1.482  -0.956   4.141  1.00  0.00           H  
HETATM   43  H10 UNL     1      -2.580  -0.490   2.043  1.00  0.00           H  
HETATM   44  H11 UNL     1      -4.033  -0.192   0.700  1.00  0.00           H  
HETATM   45  H12 UNL     1      -6.033   2.452  -0.518  1.00  0.00           H  
HETATM   46  H13 UNL     1      -6.006  -0.084   1.207  1.00  0.00           H  
HETATM   47  H14 UNL     1      -7.250   1.173   1.101  1.00  0.00           H  
HETATM   48  H15 UNL     1      -5.692   1.350   2.875  1.00  0.00           H  
HETATM   49  H16 UNL     1      -7.396   0.111  -0.824  1.00  0.00           H  
HETATM   50  H17 UNL     1      -7.054   2.322  -2.067  1.00  0.00           H  
HETATM   51  H18 UNL     1      -5.322  -0.163  -3.010  1.00  0.00           H  
HETATM   52  H19 UNL     1      -6.281  -2.390  -1.744  1.00  0.00           H  
HETATM   53  H20 UNL     1      -3.783  -1.444  -1.872  1.00  0.00           H  
HETATM   54  H21 UNL     1      -4.578  -2.009   0.538  1.00  0.00           H  
HETATM   55  H22 UNL     1      -0.020   0.261  -1.315  1.00  0.00           H  
HETATM   56  H23 UNL     1       3.862   1.421  -1.554  1.00  0.00           H  
HETATM   57  H24 UNL     1       5.213   2.005  -3.450  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   10   11
CONECT   11   12   12   29
CONECT   12   13   14
CONECT   13   42
CONECT   14   15   15   43
CONECT   15   16   28
CONECT   16   17
CONECT   17   18   26   44
CONECT   18   19
CONECT   19   20   22   45
CONECT   20   21   46   47
CONECT   21   48
CONECT   22   23   24   49
CONECT   23   50
CONECT   24   25   26   51
CONECT   25   52
CONECT   26   27   53
CONECT   27   54
CONECT   28   29   29   55
CONECT   29   30
CONECT   31   32   32   56
CONECT   32   33
CONECT   33   57
END

HMDB0030747
     RDKit          3D
Hesperetin 7-glucoside
 57 60  0  0  0  0  0  0  0  0999 V2000
    9.3276   -0.4641   -1.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1959    0.2056   -2.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931    0.2150   -1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8930   -0.4183   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6736   -0.3877    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6003    0.2695    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3119    0.3069    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542   -0.6261    2.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259   -0.6222    2.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8844   -0.7680    3.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368   -0.4432    1.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398   -0.5557    2.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873   -0.8558    3.6982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905   -0.3917    1.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585   -0.0938    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847    0.0991   -0.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8614    0.0442   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3783    1.3121   -0.5800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7393    1.3902   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1358    1.0052    1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5649    1.7995    2.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5062    0.5456   -1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0374    1.3593   -2.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6725   -0.5045   -2.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5332   -1.5948   -2.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5422   -1.0149   -1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9645   -2.0828   -0.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1700    0.0283   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9642   -0.1404    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370   -0.0275   -0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363    0.9010   -1.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9229    0.8800   -1.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0070    1.5265   -3.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1173   -1.5331   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6221    0.0829   -0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1671   -0.3166   -2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7440   -0.9427    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6334   -0.8980    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1646    1.3397    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1512   -0.3134    2.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367   -1.6837    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4821   -0.9557    4.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5795   -0.4898    2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0329   -0.1923    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0333    2.4522   -0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0056   -0.0836    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2500    1.1733    1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6917    1.3495    2.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3959    0.1107   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0544    2.3224   -2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3215   -0.1634   -3.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2813   -2.3902   -1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7830   -1.4442   -1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5780   -2.0086    0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196    0.2615   -1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8616    1.4212   -1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2134    2.0055   -3.4502 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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 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 11  1  0
 26 17  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
 13 42  1  0
 14 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 31 56  1  0
 33 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Glucohesperetin	HMDB
Hesperetin 7-O-glucoside	HMDB

Chemical Formula

C₂₂H₂₄O₁₁

Average Molecular Weight

464.4194

Monoisotopic Molecular Weight

464.13186161

IUPAC Name

5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

hesperetin 7-O-glucoside

CAS Registry Number

2500-68-7

SMILES

COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1

InChI Identifier

InChI=1S/C22H24O11/c1-30-14-3-2-9(4-11(14)24)15-7-13(26)18-12(25)5-10(6-16(18)32-15)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,15,17,19-25,27-29H,7-8H2,1H3

InChI Key

ADSYMQORONDIDD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Cadinane sesquiterpenoid
Sesquiterpenoid
Naphthoquinone
Naphthalene
Aryl ketone
Quinone
Aryl-aldehyde
Benzenoid
Vinylogous acid
Ketone
Organic oxide
Organic oxygen compound
Organooxygen compound
Aldehyde
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030747)
Cytoplasm (HMDB: HMDB0030747)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030747)

Source

Endogenous

Endogenous (HMDB: HMDB0030747)

Plant

Plant (HMDB: HMDB0030747)

Exogenous

Food

Food (HMDB: HMDB0030747)

Herb and spice

Herb

Orange mint (FooDB: FOOD00110)

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0030747)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	206 °C	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	1.32 g/L	ALOGPS
logP	0.14	ALOGPS
logP	0.41	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	9.51	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	109.9 m³·mol⁻¹	ChemAxon
Polarizability	45.66 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]+	209.048	31661259
DarkChem	[M-H]-	203.533	31661259
DeepCCS	[M+H]+	203.468	30932474
DeepCCS	[M-H]-	201.084	30932474
DeepCCS	[M-2H]-	233.991	30932474
DeepCCS	[M+Na]+	209.536	30932474
AllCCS	[M+H]+	208.3	32859911
AllCCS	[M+H-H2O]+	206.1	32859911
AllCCS	[M+NH4]+	210.3	32859911
AllCCS	[M+Na]+	210.9	32859911
AllCCS	[M-H]-	204.0	32859911
AllCCS	[M+Na-2H]-	204.9	32859911
AllCCS	[M+HCOO]-	205.9	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.	4.85 minutes	32390414
Predicted by Siyang on May 30, 2022	10.686 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.13 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	101.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1817.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	194.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	122.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	73.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	348.1 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	374.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	326.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	702.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	385.1 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	1131.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	252.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	271.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	408.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	354.4 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	169.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hesperetin 7-glucoside	COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1	4887.0	Standard polar	33892256
Hesperetin 7-glucoside	COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1	4136.0	Standard non polar	33892256
Hesperetin 7-glucoside	COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1	4303.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hesperetin 7-glucoside,1TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	4233.7	Semi standard non polar	33892256
Hesperetin 7-glucoside,1TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1O	4248.2	Semi standard non polar	33892256
Hesperetin 7-glucoside,1TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)C=C1O	4252.3	Semi standard non polar	33892256
Hesperetin 7-glucoside,1TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O	4210.2	Semi standard non polar	33892256
Hesperetin 7-glucoside,1TMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	4235.5	Semi standard non polar	33892256
Hesperetin 7-glucoside,1TMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	4207.3	Semi standard non polar	33892256
Hesperetin 7-glucoside,2TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4129.6	Semi standard non polar	33892256
Hesperetin 7-glucoside,2TMS,isomer #10	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O	4097.9	Semi standard non polar	33892256
Hesperetin 7-glucoside,2TMS,isomer #11	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	4130.7	Semi standard non polar	33892256
Hesperetin 7-glucoside,2TMS,isomer #12	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	4105.0	Semi standard non polar	33892256
Hesperetin 7-glucoside,2TMS,isomer #13	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	4070.1	Semi standard non polar	33892256
Hesperetin 7-glucoside,2TMS,isomer #14	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	4069.2	Semi standard non polar	33892256
Hesperetin 7-glucoside,2TMS,isomer #15	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O	4081.5	Semi standard non polar	33892256
Hesperetin 7-glucoside,2TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	4116.8	Semi standard non polar	33892256
Hesperetin 7-glucoside,2TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	4088.8	Semi standard non polar	33892256
Hesperetin 7-glucoside,2TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C	4095.8	Semi standard non polar	33892256
Hesperetin 7-glucoside,2TMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4085.0	Semi standard non polar	33892256
Hesperetin 7-glucoside,2TMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1O	4134.8	Semi standard non polar	33892256
Hesperetin 7-glucoside,2TMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1O	4110.4	Semi standard non polar	33892256
Hesperetin 7-glucoside,2TMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1O	4116.7	Semi standard non polar	33892256
Hesperetin 7-glucoside,2TMS,isomer #9	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O	4101.1	Semi standard non polar	33892256
Hesperetin 7-glucoside,3TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4015.6	Semi standard non polar	33892256
Hesperetin 7-glucoside,3TMS,isomer #10	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	3998.1	Semi standard non polar	33892256
Hesperetin 7-glucoside,3TMS,isomer #11	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1O	4012.5	Semi standard non polar	33892256
Hesperetin 7-glucoside,3TMS,isomer #12	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1O	4019.1	Semi standard non polar	33892256
Hesperetin 7-glucoside,3TMS,isomer #13	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O	4011.1	Semi standard non polar	33892256
Hesperetin 7-glucoside,3TMS,isomer #14	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1O	4005.9	Semi standard non polar	33892256
Hesperetin 7-glucoside,3TMS,isomer #15	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O	4006.7	Semi standard non polar	33892256
Hesperetin 7-glucoside,3TMS,isomer #16	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O	4008.9	Semi standard non polar	33892256
Hesperetin 7-glucoside,3TMS,isomer #17	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	4009.6	Semi standard non polar	33892256
Hesperetin 7-glucoside,3TMS,isomer #18	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	4034.4	Semi standard non polar	33892256
Hesperetin 7-glucoside,3TMS,isomer #19	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O	4007.6	Semi standard non polar	33892256
Hesperetin 7-glucoside,3TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4018.9	Semi standard non polar	33892256
Hesperetin 7-glucoside,3TMS,isomer #20	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O	3990.5	Semi standard non polar	33892256
Hesperetin 7-glucoside,3TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	4015.1	Semi standard non polar	33892256
Hesperetin 7-glucoside,3TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3997.9	Semi standard non polar	33892256
Hesperetin 7-glucoside,3TMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	4001.7	Semi standard non polar	33892256
Hesperetin 7-glucoside,3TMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C	4002.4	Semi standard non polar	33892256
Hesperetin 7-glucoside,3TMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4002.4	Semi standard non polar	33892256
Hesperetin 7-glucoside,3TMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C	3987.0	Semi standard non polar	33892256
Hesperetin 7-glucoside,3TMS,isomer #9	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	3988.4	Semi standard non polar	33892256
Hesperetin 7-glucoside,4TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[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	3962.4	Semi standard non polar	33892256
Hesperetin 7-glucoside,4TMS,isomer #10	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)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	3952.7	Semi standard non polar	33892256
Hesperetin 7-glucoside,4TMS,isomer #11	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[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	3965.4	Semi standard non polar	33892256
Hesperetin 7-glucoside,4TMS,isomer #12	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[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	3983.6	Semi standard non polar	33892256
Hesperetin 7-glucoside,4TMS,isomer #13	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[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	3968.4	Semi standard non polar	33892256
Hesperetin 7-glucoside,4TMS,isomer #14	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)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	3963.9	Semi standard non polar	33892256
Hesperetin 7-glucoside,4TMS,isomer #15	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[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	3987.0	Semi standard non polar	33892256
Hesperetin 7-glucoside,4TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[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	3963.1	Semi standard non polar	33892256
Hesperetin 7-glucoside,4TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[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	3955.5	Semi standard non polar	33892256
Hesperetin 7-glucoside,4TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)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	3961.9	Semi standard non polar	33892256
Hesperetin 7-glucoside,4TMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)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	3962.7	Semi standard non polar	33892256
Hesperetin 7-glucoside,4TMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)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	3966.0	Semi standard non polar	33892256
Hesperetin 7-glucoside,4TMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[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	3966.8	Semi standard non polar	33892256
Hesperetin 7-glucoside,4TMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[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	3981.6	Semi standard non polar	33892256
Hesperetin 7-glucoside,4TMS,isomer #9	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[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	3968.6	Semi standard non polar	33892256
Hesperetin 7-glucoside,5TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[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	3929.5	Semi standard non polar	33892256
Hesperetin 7-glucoside,5TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[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	3942.0	Semi standard non polar	33892256
Hesperetin 7-glucoside,5TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[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	3932.0	Semi standard non polar	33892256
Hesperetin 7-glucoside,5TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)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	3916.0	Semi standard non polar	33892256
Hesperetin 7-glucoside,5TMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[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	3951.4	Semi standard non polar	33892256
Hesperetin 7-glucoside,5TMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[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	3941.1	Semi standard non polar	33892256
Hesperetin 7-glucoside,6TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[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	3902.3	Semi standard non polar	33892256
Hesperetin 7-glucoside,1TBDMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4501.1	Semi standard non polar	33892256
Hesperetin 7-glucoside,1TBDMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4521.1	Semi standard non polar	33892256
Hesperetin 7-glucoside,1TBDMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)C=C1O	4503.8	Semi standard non polar	33892256
Hesperetin 7-glucoside,1TBDMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1O	4511.1	Semi standard non polar	33892256
Hesperetin 7-glucoside,1TBDMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1O	4534.1	Semi standard non polar	33892256
Hesperetin 7-glucoside,1TBDMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	4510.0	Semi standard non polar	33892256
Hesperetin 7-glucoside,2TBDMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[Si](C)(C)C(C)(C)C	4645.2	Semi standard non polar	33892256
Hesperetin 7-glucoside,2TBDMS,isomer #10	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1O	4612.9	Semi standard non polar	33892256
Hesperetin 7-glucoside,2TBDMS,isomer #11	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1O	4643.0	Semi standard non polar	33892256
Hesperetin 7-glucoside,2TBDMS,isomer #12	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	4622.9	Semi standard non polar	33892256
Hesperetin 7-glucoside,2TBDMS,isomer #13	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1O	4635.6	Semi standard non polar	33892256
Hesperetin 7-glucoside,2TBDMS,isomer #14	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	4637.4	Semi standard non polar	33892256
Hesperetin 7-glucoside,2TBDMS,isomer #15	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	4650.1	Semi standard non polar	33892256
Hesperetin 7-glucoside,2TBDMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4606.3	Semi standard non polar	33892256
Hesperetin 7-glucoside,2TBDMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4618.8	Semi standard non polar	33892256
Hesperetin 7-glucoside,2TBDMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4615.9	Semi standard non polar	33892256
Hesperetin 7-glucoside,2TBDMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4606.3	Semi standard non polar	33892256
Hesperetin 7-glucoside,2TBDMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4631.8	Semi standard non polar	33892256
Hesperetin 7-glucoside,2TBDMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4651.7	Semi standard non polar	33892256
Hesperetin 7-glucoside,2TBDMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4659.4	Semi standard non polar	33892256
Hesperetin 7-glucoside,2TBDMS,isomer #9	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	4635.8	Semi standard non polar	33892256
Hesperetin 7-glucoside,3TBDMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[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	4748.6	Semi standard non polar	33892256
Hesperetin 7-glucoside,3TBDMS,isomer #10	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)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	4724.9	Semi standard non polar	33892256
Hesperetin 7-glucoside,3TBDMS,isomer #11	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[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	4743.2	Semi standard non polar	33892256
Hesperetin 7-glucoside,3TBDMS,isomer #12	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[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	4747.9	Semi standard non polar	33892256
Hesperetin 7-glucoside,3TBDMS,isomer #13	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[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	4735.4	Semi standard non polar	33892256
Hesperetin 7-glucoside,3TBDMS,isomer #14	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)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	4749.9	Semi standard non polar	33892256
Hesperetin 7-glucoside,3TBDMS,isomer #15	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)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	4749.2	Semi standard non polar	33892256
Hesperetin 7-glucoside,3TBDMS,isomer #16	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)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	4757.0	Semi standard non polar	33892256
Hesperetin 7-glucoside,3TBDMS,isomer #17	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[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	4763.1	Semi standard non polar	33892256
Hesperetin 7-glucoside,3TBDMS,isomer #18	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[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	4780.1	Semi standard non polar	33892256
Hesperetin 7-glucoside,3TBDMS,isomer #19	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[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	4757.7	Semi standard non polar	33892256
Hesperetin 7-glucoside,3TBDMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)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	4772.3	Semi standard non polar	33892256
Hesperetin 7-glucoside,3TBDMS,isomer #20	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)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	4746.1	Semi standard non polar	33892256
Hesperetin 7-glucoside,3TBDMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)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	4740.7	Semi standard non polar	33892256
Hesperetin 7-glucoside,3TBDMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)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	4736.0	Semi standard non polar	33892256
Hesperetin 7-glucoside,3TBDMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[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	4726.6	Semi standard non polar	33892256
Hesperetin 7-glucoside,3TBDMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[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	4733.5	Semi standard non polar	33892256
Hesperetin 7-glucoside,3TBDMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[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	4718.9	Semi standard non polar	33892256
Hesperetin 7-glucoside,3TBDMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)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	4715.7	Semi standard non polar	33892256
Hesperetin 7-glucoside,3TBDMS,isomer #9	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)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	4716.2	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-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05a2-9304600000-ddee83248a2977b477a9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 7-glucoside GC-MS (3 TMS) - 70eV, Positive	splash10-014i-3620019000-0331abb1052baa562c9e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 7-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 7-glucoside 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-glucoside 10V, Positive-QTOF	splash10-0uxs-0348900000-4fefb2b54cca147adf8f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 7-glucoside 20V, Positive-QTOF	splash10-0udr-0698100000-3b55bfb47fd4b5388148	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 7-glucoside 40V, Positive-QTOF	splash10-0udr-1952000000-cc6b5691cb6dc7469447	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 7-glucoside 10V, Negative-QTOF	splash10-0ik9-0225900000-5d20b463af572883f2a8	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 7-glucoside 20V, Negative-QTOF	splash10-0udi-2289300000-148076d06038c5081cd5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 7-glucoside 40V, Negative-QTOF	splash10-0f79-3393000000-88bcee27bd72b570c5e6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 7-glucoside 10V, Positive-QTOF	splash10-0uxr-0009500000-929803131284811ada55	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 7-glucoside 20V, Positive-QTOF	splash10-0udi-0109000000-fdbb96d29e2f49307789	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 7-glucoside 40V, Positive-QTOF	splash10-0udi-0809000000-2ce2ae949ac41c4fc3c3	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 7-glucoside 10V, Negative-QTOF	splash10-0ik9-0003900000-9efa047a97e4cc863213	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 7-glucoside 20V, Negative-QTOF	splash10-0w29-0109700000-62686012b89f33d1cb63	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 7-glucoside 40V, Negative-QTOF	splash10-0udi-0907200000-641ec2aa09d63f5e41fb	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002678

KNApSAcK ID

C00008297

Chemspider ID

16787422

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20111686

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Hesperetin 7-glucoside (HMDB0030747)

MOL for HMDB0030747 (Hesperetin 7-glucoside)

3D MOL for HMDB0030747 (Hesperetin 7-glucoside)

3D SDF for HMDB0030747 (Hesperetin 7-glucoside)

3D-SDF for HMDB0030747 (Hesperetin 7-glucoside)

PDB for HMDB0030747 (Hesperetin 7-glucoside)

3D PDB for HMDB0030747 (Hesperetin 7-glucoside)

SMILES for HMDB0030747 (Hesperetin 7-glucoside)

INCHI for HMDB0030747 (Hesperetin 7-glucoside)

Structure for HMDB0030747 (Hesperetin 7-glucoside)

3D Structure for HMDB0030747 (Hesperetin 7-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra