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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:54:02 UTC

Update Date

2022-03-07 02:56:34 UTC

HMDB ID

HMDB0040372

Secondary Accession Numbers

HMDB40372

Metabolite Identification

Common Name

Hesperetin 7-(2,6-dirhamnosylglucoside)

Description

Hesperetin 7-(2,6-dirhamnosylglucoside) belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Hesperetin 7-(2,6-dirhamnosylglucoside) has been detected, but not quantified in, citrus. This could make hesperetin 7-(2,6-dirhamnosylglucoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Hesperetin 7-(2,6-dirhamnosylglucoside).

Structure

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


  Mrv0541 05061311472D          

 53 58  0  0  0  0            999 V2000
    3.5724   -6.1875    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
    7.1447   -2.4750    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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.4289   -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
    4.2868   -4.9500    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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    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
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    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
    5.0013   -3.7125    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
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    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
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
 11  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  4  1  0  0  0  0
 13  6  2  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  9  1  0  0  0  0
 18  5  1  0  0  0  0
 18 15  2  0  0  0  0
 19  9  1  0  0  0  0
 19 13  1  0  0  0  0
 20  8  2  0  0  0  0
 21 10  1  0  0  0  0
 22 16  2  0  0  0  0
 22 17  1  0  0  0  0
 22 20  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 21  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 15  1  0  0  0  0
 36 16  1  0  0  0  0
 37 17  2  0  0  0  0
 38 23  1  0  0  0  0
 39 24  1  0  0  0  0
 40 25  1  0  0  0  0
 41 26  1  0  0  0  0
 42 27  1  0  0  0  0
 43 28  1  0  0  0  0
 44 29  1  0  0  0  0
 45 30  1  0  0  0  0
 46  3  1  0  0  0  0
 46 18  1  0  0  0  0
 47 10  1  0  0  0  0
 47 32  1  0  0  0  0
 48 11  1  0  0  0  0
 48 32  1  0  0  0  0
 49 12  1  0  0  0  0
 49 33  1  0  0  0  0
 50 14  1  0  0  0  0
 50 34  1  0  0  0  0
 51 19  1  0  0  0  0
 51 20  1  0  0  0  0
 52 21  1  0  0  0  0
 52 34  1  0  0  0  0
 53 31  1  0  0  0  0
 53 33  1  0  0  0  0
M  END

HMDB0040372
     RDKit          3D
Hesperetin 7-(2,6-dirhamnosylglucoside)
 97102  0  0  0  0  0  0  0  0999 V2000
    7.6696   -3.6499   -4.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0881   -3.5933   -3.4609 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4587   -2.7977   -2.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3667   -2.0067   -2.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7237   -1.2115   -1.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1618   -1.1805   -0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5293   -0.3545    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0165   -0.8222    1.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1542   -0.3099    2.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6779   -0.0916    3.9972 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -0.0767    2.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8750    0.2225    3.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205    0.2881    4.9662 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5387    0.4378    3.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0062    0.3667    2.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219    0.5905    1.9802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1047    0.5826    0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273   -0.5775    0.9262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036   -0.6058    2.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654   -1.8505    2.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437   -2.2248    1.9528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9494   -2.5712    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2772   -3.9560    0.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9226   -4.4370   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1753   -5.9077   -0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5385   -3.6361   -1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2301   -4.5455   -2.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5280   -2.6179   -1.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6566   -3.1904   -0.7250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8560   -1.7743   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8395   -1.0908    0.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375    0.6075    2.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5352    0.2544    2.9299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3659    1.4698    1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584    2.6569    1.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339    1.7379    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044    2.9681    1.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931    3.8300   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754    4.9785    0.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4869    5.5248   -1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2414    4.6032   -2.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0093    5.3553   -3.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196    5.6845   -0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1415    6.0827   -1.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220    4.2819   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991    4.2990    0.9188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    0.0692    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -0.1539    1.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211   -0.4527    0.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2489   -1.9682   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8972   -2.7677   -1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8556    0.6730    4.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2986   -2.6708    2.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084   -2.4638    0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082   -4.2936   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2368   -6.4906   -0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9362   -6.2688   -0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5047   -6.2526   -1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1906   -4.3844   -2.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9623    4.0177   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070    3.9678   -2.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1626    7.0876   -1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200    3.5746   -1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245    4.6035    1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433    0.0014    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6620   -1.9998    0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4043   -3.6283    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061311472D          

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  5  4  2  0  0  0  0
 11  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0040372

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C34H44O19/c1-11-23(38)26(41)29(44)32(48-11)47-10-21-25(40)28(43)31(53-33-30(45)27(42)24(39)12(2)49-33)34(52-21)50-14-7-16(36)22-17(37)9-19(51-20(22)8-14)13-4-5-18(46-3)15(35)6-13/h4-8,11-12,19,21,23-36,38-45H,9-10H2,1-3H3

> <INCHI_KEY>
LMWHBZYEUQWDBE-UHFFFAOYSA-N

> <FORMULA>
C34H44O19

> <MOLECULAR_WEIGHT>
756.7018

> <EXACT_MASS>
756.247679226

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
75.38692794272748

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-1.0384826666666658

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.112743351507092

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.51301309973191

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648982847935031

> <JCHEM_POLAR_SURFACE_AREA>
293.21000000000004

> <JCHEM_REFRACTIVITY>
171.63660000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040372
     RDKit          3D
Hesperetin 7-(2,6-dirhamnosylglucoside)
 97102  0  0  0  0  0  0  0  0999 V2000
    7.6696   -3.6499   -4.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0881   -3.5933   -3.4609 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4587   -2.7977   -2.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3667   -2.0067   -2.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7237   -1.2115   -1.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1618   -1.1805   -0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5293   -0.3545    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0165   -0.8222    1.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1542   -0.3099    2.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6779   -0.0916    3.9972 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -0.0767    2.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8750    0.2225    3.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205    0.2881    4.9662 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5387    0.4378    3.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0062    0.3667    2.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219    0.5905    1.9802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1047    0.5826    0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273   -0.5775    0.9262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036   -0.6058    2.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654   -1.8505    2.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437   -2.2248    1.9528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9494   -2.5712    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2772   -3.9560    0.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9226   -4.4370   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1753   -5.9077   -0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5385   -3.6361   -1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2301   -4.5455   -2.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8395   -1.0908    0.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375    0.6075    2.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5352    0.2544    2.9299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3659    1.4698    1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584    2.6569    1.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339    1.7379    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044    2.9681    1.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1754    4.9785    0.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4869    5.5248   -1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2414    4.6032   -2.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1838    5.9303   -1.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093    5.3553   -3.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196    5.6845   -0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1415    6.0827   -1.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220    4.2819   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991    4.2990    0.9188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    0.0692    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -0.1539    1.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9102    0.4922    5.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556    0.6730    4.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8082   -4.2936   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2368   -6.4906   -0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9362   -6.2688   -0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5047   -6.2526   -1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7664   -3.1069   -2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2313    1.7963   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634    3.2849   -0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396    6.4198   -0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9623    4.0177   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070    3.9678   -2.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033    5.2389   -2.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2238    7.0364   -1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275    5.9198   -3.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775    6.4006    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626    7.0876   -1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200    3.5746   -1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245    4.6035    1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433    0.0014    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6620   -1.9998    0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4043   -3.6283    0.0376 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
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 17 18  1  0
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  6 51  1  0
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  1 54  1  0
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 51 96  1  0
 53 97  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       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3   46                                                            
CONECT    4    5   13                                                       
CONECT    5    4   18                                                       
CONECT    6   13   15                                                       
CONECT    7   14   16                                                       
CONECT    8   14   20                                                       
CONECT    9   17   19                                                       
CONECT   10   21   47                                                       
CONECT   11    1   23   48                                                  
CONECT   12    2   24   49                                                  
CONECT   13    4    6   19                                                  
CONECT   14    7    8   50                                                  
CONECT   15    6   18   35                                                  
CONECT   16    7   22   36                                                  
CONECT   17    9   22   37                                                  
CONECT   18    5   15   46                                                  
CONECT   19    9   13   51                                                  
CONECT   20    8   22   51                                                  
CONECT   21   10   25   52                                                  
CONECT   22   16   17   20                                                  
CONECT   23   11   26   38                                                  
CONECT   24   12   27   39                                                  
CONECT   25   21   28   40                                                  
CONECT   26   23   29   41                                                  
CONECT   27   24   30   42                                                  
CONECT   28   25   31   43                                                  
CONECT   29   26   32   44                                                  
CONECT   30   27   33   45                                                  
CONECT   31   28   34   53                                                  
CONECT   32   29   47   48                                                  
CONECT   33   30   49   53                                                  
CONECT   34   31   50   52                                                  
CONECT   35   15                                                            
CONECT   36   16                                                            
CONECT   37   17                                                            
CONECT   38   23                                                            
CONECT   39   24                                                            
CONECT   40   25                                                            
CONECT   41   26                                                            
CONECT   42   27                                                            
CONECT   43   28                                                            
CONECT   44   29                                                            
CONECT   45   30                                                            
CONECT   46    3   18                                                       
CONECT   47   10   32                                                       
CONECT   48   11   32                                                       
CONECT   49   12   33                                                       
CONECT   50   14   34                                                       
CONECT   51   19   20                                                       
CONECT   52   21   34                                                       
CONECT   53   31   33                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

COMPND    HMDB0040372
HETATM    1  C1  UNL     1       7.670  -3.650  -4.799  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.088  -3.593  -3.461  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.459  -2.798  -2.503  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.367  -2.007  -2.832  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.724  -1.211  -1.913  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.162  -1.180  -0.604  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.529  -0.355   0.436  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.016  -0.822   1.789  1.00  0.00           C  
HETATM    9  C8  UNL     1       5.154  -0.310   2.886  1.00  0.00           C  
HETATM   10  O2  UNL     1       5.678  -0.092   3.997  1.00  0.00           O  
HETATM   11  C9  UNL     1       3.740  -0.077   2.648  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.875   0.223   3.694  1.00  0.00           C  
HETATM   13  O3  UNL     1       3.421   0.288   4.966  1.00  0.00           O  
HETATM   14  C11 UNL     1       1.539   0.438   3.439  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.006   0.367   2.147  1.00  0.00           C  
HETATM   16  O4  UNL     1      -0.322   0.591   1.980  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.105   0.583   0.842  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.927  -0.578   0.926  1.00  0.00           O  
HETATM   19  C14 UNL     1      -2.404  -0.606   2.223  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.065  -1.850   2.676  1.00  0.00           C  
HETATM   21  O6  UNL     1      -4.144  -2.225   1.953  1.00  0.00           O  
HETATM   22  C16 UNL     1      -3.949  -2.571   0.641  1.00  0.00           C  
HETATM   23  O7  UNL     1      -4.277  -3.956   0.564  1.00  0.00           O  
HETATM   24  C17 UNL     1      -3.923  -4.437  -0.704  1.00  0.00           C  
HETATM   25  C18 UNL     1      -4.175  -5.908  -0.770  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.538  -3.636  -1.802  1.00  0.00           C  
HETATM   27  O8  UNL     1      -5.230  -4.545  -2.637  1.00  0.00           O  
HETATM   28  C20 UNL     1      -5.528  -2.618  -1.307  1.00  0.00           C  
HETATM   29  O9  UNL     1      -6.657  -3.190  -0.725  1.00  0.00           O  
HETATM   30  C21 UNL     1      -4.856  -1.774  -0.242  1.00  0.00           C  
HETATM   31  O10 UNL     1      -5.839  -1.091   0.471  1.00  0.00           O  
HETATM   32  C22 UNL     1      -3.238   0.608   2.505  1.00  0.00           C  
HETATM   33  O11 UNL     1      -4.535   0.254   2.930  1.00  0.00           O  
HETATM   34  C23 UNL     1      -3.366   1.470   1.290  1.00  0.00           C  
HETATM   35  O12 UNL     1      -4.058   2.657   1.573  1.00  0.00           O  
HETATM   36  C24 UNL     1      -2.034   1.738   0.664  1.00  0.00           C  
HETATM   37  O13 UNL     1      -1.504   2.968   1.028  1.00  0.00           O  
HETATM   38  C25 UNL     1      -1.393   3.830  -0.045  1.00  0.00           C  
HETATM   39  O14 UNL     1      -2.175   4.979   0.114  1.00  0.00           O  
HETATM   40  C26 UNL     1      -2.487   5.525  -1.129  1.00  0.00           C  
HETATM   41  C27 UNL     1      -3.241   4.603  -2.032  1.00  0.00           C  
HETATM   42  C28 UNL     1      -1.184   5.930  -1.787  1.00  0.00           C  
HETATM   43  O15 UNL     1      -1.009   5.355  -3.030  1.00  0.00           O  
HETATM   44  C29 UNL     1      -0.020   5.684  -0.847  1.00  0.00           C  
HETATM   45  O16 UNL     1       1.141   6.083  -1.489  1.00  0.00           O  
HETATM   46  C30 UNL     1       0.022   4.282  -0.322  1.00  0.00           C  
HETATM   47  O17 UNL     1       0.699   4.299   0.919  1.00  0.00           O  
HETATM   48  C31 UNL     1       1.891   0.069   1.138  1.00  0.00           C  
HETATM   49  C32 UNL     1       3.253  -0.154   1.371  1.00  0.00           C  
HETATM   50  O18 UNL     1       4.121  -0.453   0.331  1.00  0.00           O  
HETATM   51  C33 UNL     1       7.249  -1.968  -0.278  1.00  0.00           C  
HETATM   52  C34 UNL     1       7.897  -2.768  -1.197  1.00  0.00           C  
HETATM   53  O19 UNL     1       8.994  -3.563  -0.866  1.00  0.00           O  
HETATM   54  H1  UNL     1       8.073  -4.556  -5.315  1.00  0.00           H  
HETATM   55  H2  UNL     1       8.033  -2.791  -5.418  1.00  0.00           H  
HETATM   56  H3  UNL     1       6.572  -3.675  -4.908  1.00  0.00           H  
HETATM   57  H4  UNL     1       6.017  -2.025  -3.860  1.00  0.00           H  
HETATM   58  H5  UNL     1       4.869  -0.592  -2.170  1.00  0.00           H  
HETATM   59  H6  UNL     1       5.795   0.706   0.289  1.00  0.00           H  
HETATM   60  H7  UNL     1       7.049  -0.484   1.967  1.00  0.00           H  
HETATM   61  H8  UNL     1       5.974  -1.930   1.868  1.00  0.00           H  
HETATM   62  H9  UNL     1       2.910   0.492   5.795  1.00  0.00           H  
HETATM   63  H10 UNL     1       0.856   0.673   4.253  1.00  0.00           H  
HETATM   64  H11 UNL     1      -0.422   0.468  -0.038  1.00  0.00           H  
HETATM   65  H12 UNL     1      -1.472  -0.530   2.911  1.00  0.00           H  
HETATM   66  H13 UNL     1      -3.345  -1.648   3.767  1.00  0.00           H  
HETATM   67  H14 UNL     1      -2.299  -2.671   2.786  1.00  0.00           H  
HETATM   68  H15 UNL     1      -2.908  -2.464   0.343  1.00  0.00           H  
HETATM   69  H16 UNL     1      -2.808  -4.294  -0.756  1.00  0.00           H  
HETATM   70  H17 UNL     1      -3.237  -6.491  -0.556  1.00  0.00           H  
HETATM   71  H18 UNL     1      -4.936  -6.269  -0.060  1.00  0.00           H  
HETATM   72  H19 UNL     1      -4.505  -6.253  -1.778  1.00  0.00           H  
HETATM   73  H20 UNL     1      -3.766  -3.107  -2.364  1.00  0.00           H  
HETATM   74  H21 UNL     1      -6.191  -4.384  -2.627  1.00  0.00           H  
HETATM   75  H22 UNL     1      -5.832  -1.988  -2.173  1.00  0.00           H  
HETATM   76  H23 UNL     1      -7.296  -2.440  -0.562  1.00  0.00           H  
HETATM   77  H24 UNL     1      -4.251  -1.022  -0.780  1.00  0.00           H  
HETATM   78  H25 UNL     1      -6.065  -1.516   1.336  1.00  0.00           H  
HETATM   79  H26 UNL     1      -2.802   1.212   3.331  1.00  0.00           H  
HETATM   80  H27 UNL     1      -4.919   1.079   3.348  1.00  0.00           H  
HETATM   81  H28 UNL     1      -4.004   0.915   0.568  1.00  0.00           H  
HETATM   82  H29 UNL     1      -4.380   3.024   0.714  1.00  0.00           H  
HETATM   83  H30 UNL     1      -2.231   1.796  -0.452  1.00  0.00           H  
HETATM   84  H31 UNL     1      -1.763   3.285  -0.959  1.00  0.00           H  
HETATM   85  H32 UNL     1      -3.140   6.420  -0.932  1.00  0.00           H  
HETATM   86  H33 UNL     1      -3.962   4.018  -1.417  1.00  0.00           H  
HETATM   87  H34 UNL     1      -2.607   3.968  -2.682  1.00  0.00           H  
HETATM   88  H35 UNL     1      -3.903   5.239  -2.686  1.00  0.00           H  
HETATM   89  H36 UNL     1      -1.224   7.036  -1.941  1.00  0.00           H  
HETATM   90  H37 UNL     1      -1.527   5.920  -3.687  1.00  0.00           H  
HETATM   91  H38 UNL     1      -0.177   6.401   0.006  1.00  0.00           H  
HETATM   92  H39 UNL     1       1.163   7.088  -1.456  1.00  0.00           H  
HETATM   93  H40 UNL     1       0.520   3.575  -1.018  1.00  0.00           H  
HETATM   94  H41 UNL     1       0.024   4.604   1.580  1.00  0.00           H  
HETATM   95  H42 UNL     1       1.543   0.001   0.128  1.00  0.00           H  
HETATM   96  H43 UNL     1       7.662  -2.000   0.745  1.00  0.00           H  
HETATM   97  H44 UNL     1       9.404  -3.628   0.038  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3
CONECT    3    4    4   52
CONECT    4    5   57
CONECT    5    6    6   58
CONECT    6    7   51
CONECT    7    8   50   59
CONECT    8    9   60   61
CONECT    9   10   10   11
CONECT   11   12   12   49
CONECT   12   13   14
CONECT   13   62
CONECT   14   15   15   63
CONECT   15   16   48
CONECT   16   17
CONECT   17   18   36   64
CONECT   18   19
CONECT   19   20   32   65
CONECT   20   21   66   67
CONECT   21   22
CONECT   22   23   30   68
CONECT   23   24
CONECT   24   25   26   69
CONECT   25   70   71   72
CONECT   26   27   28   73
CONECT   27   74
CONECT   28   29   30   75
CONECT   29   76
CONECT   30   31   77
CONECT   31   78
CONECT   32   33   34   79
CONECT   33   80
CONECT   34   35   36   81
CONECT   35   82
CONECT   36   37   83
CONECT   37   38
CONECT   38   39   46   84
CONECT   39   40
CONECT   40   41   42   85
CONECT   41   86   87   88
CONECT   42   43   44   89
CONECT   43   90
CONECT   44   45   46   91
CONECT   45   92
CONECT   46   47   93
CONECT   47   94
CONECT   48   49   49   95
CONECT   49   50
CONECT   51   52   52   96
CONECT   52   53
CONECT   53   97
END

HMDB0040372
     RDKit          3D
Hesperetin 7-(2,6-dirhamnosylglucoside)
 97102  0  0  0  0  0  0  0  0999 V2000
    7.6696   -3.6499   -4.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0881   -3.5933   -3.4609 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4587   -2.7977   -2.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3667   -2.0067   -2.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7237   -1.2115   -1.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1618   -1.1805   -0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5293   -0.3545    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0165   -0.8222    1.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1542   -0.3099    2.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6779   -0.0916    3.9972 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -0.0767    2.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8750    0.2225    3.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205    0.2881    4.9662 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5387    0.4378    3.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0062    0.3667    2.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219    0.5905    1.9802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1047    0.5826    0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273   -0.5775    0.9262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036   -0.6058    2.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654   -1.8505    2.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437   -2.2248    1.9528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9494   -2.5712    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2772   -3.9560    0.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9226   -4.4370   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1753   -5.9077   -0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5385   -3.6361   -1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2301   -4.5455   -2.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5280   -2.6179   -1.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6566   -3.1904   -0.7250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8560   -1.7743   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8395   -1.0908    0.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375    0.6075    2.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5352    0.2544    2.9299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3659    1.4698    1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584    2.6569    1.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339    1.7379    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044    2.9681    1.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931    3.8300   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754    4.9785    0.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4869    5.5248   -1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2414    4.6032   -2.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1838    5.9303   -1.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093    5.3553   -3.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196    5.6845   -0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1415    6.0827   -1.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220    4.2819   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991    4.2990    0.9188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    0.0692    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -0.1539    1.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211   -0.4527    0.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2489   -1.9682   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8972   -2.7677   -1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9940   -3.5626   -0.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0727   -4.5563   -5.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0334   -2.7913   -5.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -3.6749   -4.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174   -2.0254   -3.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8685   -0.5919   -2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7946    0.7057    0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0486   -0.4835    1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744   -1.9296    1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102    0.4922    5.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556    0.6730    4.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223    0.4681   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4716   -0.5296    2.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3451   -1.6483    3.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986   -2.6708    2.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084   -2.4638    0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082   -4.2936   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2368   -6.4906   -0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9362   -6.2688   -0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5047   -6.2526   -1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7664   -3.1069   -2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1906   -4.3844   -2.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8322   -1.9878   -2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2960   -2.4396   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2514   -1.0224   -0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0646   -1.5157    1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8022    1.2124    3.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9193    1.0788    3.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0041    0.9151    0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3799    3.0240    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2313    1.7963   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634    3.2849   -0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396    6.4198   -0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9623    4.0177   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070    3.9678   -2.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033    5.2389   -2.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2238    7.0364   -1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275    5.9198   -3.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775    6.4006    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626    7.0876   -1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200    3.5746   -1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245    4.6035    1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433    0.0014    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6620   -1.9998    0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4043   -3.6283    0.0376 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
 21 22  1  0
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 19 32  1  0
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 46 47  1  0
 15 48  1  0
 48 49  2  0
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  6 51  1  0
 51 52  2  0
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 52  3  1  0
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 36 17  1  0
 46 38  1  0
 30 22  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  4 57  1  0
  5 58  1  0
  7 59  1  0
  8 60  1  0
  8 61  1  0
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 53 97  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5,7,3'-Trihydroxy-4'-methoxyflavanone 7-(2,6-dirhamnosylglucoside)	HMDB

Chemical Formula

C₃₄H₄₄O₁₉

Average Molecular Weight

756.7018

Monoisotopic Molecular Weight

756.247679226

IUPAC Name

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

Traditional Name

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

CAS Registry Number

97218-30-9

SMILES

COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1

InChI Identifier

InChI=1S/C34H44O19/c1-11-23(38)26(41)29(44)32(48-11)47-10-21-25(40)28(43)31(53-33-30(45)27(42)24(39)12(2)49-33)34(52-21)50-14-7-16(36)22-17(37)9-19(51-20(22)8-14)13-4-5-18(46-3)15(35)6-13/h4-8,11-12,19,21,23-36,38-45H,9-10H2,1-3H3

InChI Key

LMWHBZYEUQWDBE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Oligosaccharide
Flavonoid-7-o-glycoside
4p-methoxyflavonoid-skeleton
3'-hydroxyflavonoid
5-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Flavan
Phenolic glycoside
Chromone
Glycosyl compound
O-glycosyl compound
Chromane
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Oxane
Vinylogous acid
Secondary alcohol
Ketone
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Polyol
Alcohol
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.55 g/L	ALOGPS
logP	-0.39	ALOGPS
logP	-1	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	9.51	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	293.21 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	171.64 m³·mol⁻¹	ChemAxon
Polarizability	75.39 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	265.125	31661259
DarkChem	[M-H]-	254.812	31661259
DeepCCS	[M+H]+	255.667	30932474
DeepCCS	[M-H]-	253.801	30932474
DeepCCS	[M-2H]-	287.04	30932474
DeepCCS	[M+Na]+	261.273	30932474
AllCCS	[M+H]+	256.3	32859911
AllCCS	[M+H-H2O]+	256.0	32859911
AllCCS	[M+NH4]+	256.5	32859911
AllCCS	[M+Na]+	256.5	32859911
AllCCS	[M-H]-	250.2	32859911
AllCCS	[M+Na-2H]-	254.3	32859911
AllCCS	[M+HCOO]-	258.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hesperetin 7-(2,6-dirhamnosylglucoside)	COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1	5853.6	Standard polar	33892256
Hesperetin 7-(2,6-dirhamnosylglucoside)	COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1	5667.9	Standard non polar	33892256
Hesperetin 7-(2,6-dirhamnosylglucoside)	COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1	6422.4	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-(2,6-dirhamnosylglucoside) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 7-(2,6-dirhamnosylglucoside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 7-(2,6-dirhamnosylglucoside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 7-(2,6-dirhamnosylglucoside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 7-(2,6-dirhamnosylglucoside) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 7-(2,6-dirhamnosylglucoside) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 7-(2,6-dirhamnosylglucoside) GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 7-(2,6-dirhamnosylglucoside) GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 7-(2,6-dirhamnosylglucoside) GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 7-(2,6-dirhamnosylglucoside) GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 7-(2,6-dirhamnosylglucoside) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 7-(2,6-dirhamnosylglucoside) GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 7-(2,6-dirhamnosylglucoside) GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 7-(2,6-dirhamnosylglucoside) GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 7-(2,6-dirhamnosylglucoside) GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 7-(2,6-dirhamnosylglucoside) GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 7-(2,6-dirhamnosylglucoside) GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 7-(2,6-dirhamnosylglucoside) GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 7-(2,6-dirhamnosylglucoside) GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 7-(2,6-dirhamnosylglucoside) GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	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-(2,6-dirhamnosylglucoside) 10V, Positive-QTOF	splash10-0f7c-0449175800-30044119b3f4de54d69b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 7-(2,6-dirhamnosylglucoside) 20V, Positive-QTOF	splash10-0udr-0469431100-148f46e75a641d0719e0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 7-(2,6-dirhamnosylglucoside) 40V, Positive-QTOF	splash10-0uds-0924310100-997e5184204de0a114bd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 7-(2,6-dirhamnosylglucoside) 10V, Negative-QTOF	splash10-0pb9-3527277900-2f4d293a4b0f00e42aba	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 7-(2,6-dirhamnosylglucoside) 20V, Negative-QTOF	splash10-0w2i-3859053300-e6f0dcbbe57e115a80a4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 7-(2,6-dirhamnosylglucoside) 40V, Negative-QTOF	splash10-0udi-1679011000-600e71476b0fb56f402a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 7-(2,6-dirhamnosylglucoside) 10V, Positive-QTOF	splash10-0zfr-0008900400-91de750d51bfa4aae402	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 7-(2,6-dirhamnosylglucoside) 20V, Positive-QTOF	splash10-0udi-0109200000-11760427f13936354182	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 7-(2,6-dirhamnosylglucoside) 40V, Positive-QTOF	splash10-0udi-0809000000-2ce2ae949ac41c4fc3c3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 7-(2,6-dirhamnosylglucoside) 10V, Negative-QTOF	splash10-0pb9-0003000900-50802dd61a51abd9f4b1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 7-(2,6-dirhamnosylglucoside) 20V, Negative-QTOF	splash10-0zfr-0109000700-766de5e970a65502db8c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 7-(2,6-dirhamnosylglucoside) 40V, Negative-QTOF	splash10-0udi-0907000200-5bada34faa9418c39e8d	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB020103

KNApSAcK ID

C00014343

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

74819396

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-(2,6-dirhamnosylglucoside) (HMDB0040372)

MOL for HMDB0040372 (Hesperetin 7-(2,6-dirhamnosylglucoside))

3D MOL for HMDB0040372 (Hesperetin 7-(2,6-dirhamnosylglucoside))

3D SDF for HMDB0040372 (Hesperetin 7-(2,6-dirhamnosylglucoside))

3D-SDF for HMDB0040372 (Hesperetin 7-(2,6-dirhamnosylglucoside))

PDB for HMDB0040372 (Hesperetin 7-(2,6-dirhamnosylglucoside))

3D PDB for HMDB0040372 (Hesperetin 7-(2,6-dirhamnosylglucoside))

SMILES for HMDB0040372 (Hesperetin 7-(2,6-dirhamnosylglucoside))

INCHI for HMDB0040372 (Hesperetin 7-(2,6-dirhamnosylglucoside))

Structure for HMDB0040372 (Hesperetin 7-(2,6-dirhamnosylglucoside))

3D Structure for HMDB0040372 (Hesperetin 7-(2,6-dirhamnosylglucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra