Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:53:54 UTC

Update Date

2022-03-07 02:56:56 UTC

HMDB ID

HMDB0041232

Secondary Accession Numbers

HMDB41232

Metabolite Identification

Common Name

8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside]

Description

8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review very few articles have been published on 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside].

Structure

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


  Mrv0541 05061312292D          

 48 52  0  0  0  0            999 V2000
   11.4315   -1.6500    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
    0.0000    0.0000    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    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
    0.0000   -1.6500    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
   -0.7145   -1.2375    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
    4.2868    0.0000    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
    8.5737   -1.6500    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
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    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
    2.8579    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
    7.1447   -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
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    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
   10.0026   -1.6500    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
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
 10  1  1  0  0  0  0
 11  3  1  0  0  0  0
 11  5  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 15  4  1  0  0  0  0
 15 12  2  0  0  0  0
 16  6  2  0  0  0  0
 16 11  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 17  2  0  0  0  0
 24 22  1  0  0  0  0
 25 21  1  0  0  0  0
 26 24  1  0  0  0  0
 27 20  2  0  0  0  0
 27 23  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 28  1  0  0  0  0
 31  8  1  0  0  0  0
 32 10  2  0  0  0  0
 33 12  1  0  0  0  0
 34 13  2  0  0  0  0
 35 14  1  0  0  0  0
 36 21  1  0  0  0  0
 37 22  1  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  2  1  0  0  0  0
 42 15  1  0  0  0  0
 43  9  1  0  0  0  0
 43 10  1  0  0  0  0
 44 16  1  0  0  0  0
 44 27  1  0  0  0  0
 45 17  1  0  0  0  0
 45 30  1  0  0  0  0
 46 18  1  0  0  0  0
 46 30  1  0  0  0  0
 47 19  1  0  0  0  0
 47 29  1  0  0  0  0
 48 28  1  0  0  0  0
 48 29  1  0  0  0  0
M  END

HMDB0041232
     RDKit          3D
8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside]
 82 86  0  0  0  0  0  0  0  0999 V2000
    9.1678   -3.5631    3.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3732   -3.1410    1.8211 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4685   -2.4362    1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2233   -2.0999    1.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2991   -1.3868    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5894   -0.9954   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5623   -0.2714   -1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8086    0.2305   -2.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386    0.9247   -3.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0975    1.3652   -4.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6047    1.0888   -2.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731    1.7402   -3.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6841    2.2858   -4.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3347    1.8639   -2.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877    1.3652   -1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0926    1.4493   -0.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2424    2.0768   -1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137    3.0540   -0.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0577    3.2934   -0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3255    4.6987    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626    5.5672   -0.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764    3.1986   -1.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9427    3.4805   -1.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3909    1.8027   -2.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6150    1.1280   -2.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468    1.0809   -1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865    0.4767   -0.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718   -0.8816   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8824   -1.5676   -0.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6327   -1.3874    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0010   -1.9389    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8186   -1.7972    1.5109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1380   -0.5769    2.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0239   -0.5325    3.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6956    0.4666    1.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9449   -2.2123    1.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7812   -2.2877    2.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235   -1.5454    2.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999   -2.4110    2.8942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525   -1.4122    0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319   -2.6980    0.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699    0.7025   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9895    0.1752    0.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3965    0.5697   -1.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3692   -0.0663   -0.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8190   -1.3238   -0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7478   -2.0368   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9882   -2.3712   -0.7448 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1404   -3.6702    3.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6482   -2.7224    3.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5363   -4.4464    3.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9618   -2.3907    2.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3199   -1.1239    1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7779    0.1075   -2.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133    2.3170   -5.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5398    2.3909   -3.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0291    2.6173   -2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6138    2.6068    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3986    4.9428    0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0190    4.7130    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025    5.8038   -0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452    3.8942   -2.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3419    3.1155   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0121    1.8301   -3.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2709    1.7131   -2.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8774    0.3185   -2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156   -1.1052   -1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6174   -0.3453    1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8756   -3.0370    0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4358   -1.5026   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0611    0.4988    3.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5597   -1.1653    4.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0514   -0.8913    3.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7701   -3.2502    1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544   -3.1003    2.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283   -0.5808    2.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347   -3.3020    2.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648   -0.7361    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1759   -3.1569   -0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749   -0.3136    1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0846   -1.0356   -1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3158   -2.1378   -1.6739 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  2  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
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 30 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 15 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
  6 46  1  0
 46 47  2  0
 47 48  1  0
 47  3  1  0
 45  7  1  0
 44 11  1  0
 26 17  1  0
 40 28  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  5 53  1  0
  8 54  1  0
 13 55  1  0
 14 56  1  0
 17 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  0
 25 65  1  0
 26 66  1  0
 28 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  1  0
 34 71  1  0
 34 72  1  0
 34 73  1  0
 36 74  1  0
 37 75  1  0
 38 76  1  0
 39 77  1  0
 40 78  1  0
 41 79  1  0
 43 80  1  0
 46 81  1  0
 48 82  1  0
M  END


  Mrv0541 05061312292D          

 48 52  0  0  0  0            999 V2000
   11.4315   -1.6500    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
    0.0000    0.0000    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    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
    0.0000   -1.6500    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
   -0.7145   -1.2375    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
    4.2868    0.0000    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
    8.5737   -1.6500    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
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    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
    2.8579    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
    7.1447   -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
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    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
   10.0026   -1.6500    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
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
 10  1  1  0  0  0  0
 11  3  1  0  0  0  0
 11  5  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 15  4  1  0  0  0  0
 15 12  2  0  0  0  0
 16  6  2  0  0  0  0
 16 11  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 17  2  0  0  0  0
 24 22  1  0  0  0  0
 25 21  1  0  0  0  0
 26 24  1  0  0  0  0
 27 20  2  0  0  0  0
 27 23  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 28  1  0  0  0  0
 31  8  1  0  0  0  0
 32 10  2  0  0  0  0
 33 12  1  0  0  0  0
 34 13  2  0  0  0  0
 35 14  1  0  0  0  0
 36 21  1  0  0  0  0
 37 22  1  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  2  1  0  0  0  0
 42 15  1  0  0  0  0
 43  9  1  0  0  0  0
 43 10  1  0  0  0  0
 44 16  1  0  0  0  0
 44 27  1  0  0  0  0
 45 17  1  0  0  0  0
 45 30  1  0  0  0  0
 46 18  1  0  0  0  0
 46 30  1  0  0  0  0
 47 19  1  0  0  0  0
 47 29  1  0  0  0  0
 48 28  1  0  0  0  0
 48 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041232

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C(O)=C(OC1OC(CO)C(O)C(O)C1OC1OC(COC(C)=O)C(O)C(O)C1O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C30H34O18/c1-10(32)43-9-19-22(37)24(39)26(41)29(47-19)48-28-25(40)21(36)18(8-31)46-30(28)45-17-7-14(35)20-13(34)6-16(44-27(20)23(17)38)11-3-4-15(42-2)12(33)5-11/h3-7,18-19,21-22,24-26,28-31,33,35-41H,8-9H2,1-2H3

> <INCHI_KEY>
LORXOTCKKVEWGS-UHFFFAOYSA-N

> <FORMULA>
C30H34O18

> <MOLECULAR_WEIGHT>
682.5802

> <EXACT_MASS>
682.174514284

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
66.41758139653223

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-[(2-{[5,8-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
-1.3523257823333328

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.553675123177879

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.635192430680794

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486922197210854

> <JCHEM_POLAR_SURFACE_AREA>
280.81999999999994

> <JCHEM_REFRACTIVITY>
155.06720000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[(2-{[5,8-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041232
     RDKit          3D
8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside]
 82 86  0  0  0  0  0  0  0  0999 V2000
    9.1678   -3.5631    3.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3732   -3.1410    1.8211 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4685   -2.4362    1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2233   -2.0999    1.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2991   -1.3868    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5894   -0.9954   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5623   -0.2714   -1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8086    0.2305   -2.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386    0.9247   -3.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0975    1.3652   -4.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6047    1.0888   -2.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731    1.7402   -3.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6841    2.2858   -4.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3347    1.8639   -2.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877    1.3652   -1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0926    1.4493   -0.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2424    2.0768   -1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137    3.0540   -0.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0577    3.2934   -0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3255    4.6987    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626    5.5672   -0.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764    3.1986   -1.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9427    3.4805   -1.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3909    1.8027   -2.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6150    1.1280   -2.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468    1.0809   -1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865    0.4767   -0.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718   -0.8816   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8824   -1.5676   -0.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6327   -1.3874    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0010   -1.9389    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8186   -1.7972    1.5109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1380   -0.5769    2.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0239   -0.5325    3.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6956    0.4666    1.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9449   -2.2123    1.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7812   -2.2877    2.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235   -1.5454    2.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999   -2.4110    2.8942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525   -1.4122    0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319   -2.6980    0.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699    0.7025   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9895    0.1752    0.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3965    0.5697   -1.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3692   -0.0663   -0.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8190   -1.3238   -0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7478   -2.0368   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9882   -2.3712   -0.7448 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1404   -3.6702    3.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6482   -2.7224    3.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5363   -4.4464    3.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9618   -2.3907    2.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3199   -1.1239    1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7779    0.1075   -2.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133    2.3170   -5.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5398    2.3909   -3.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0291    2.6173   -2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6138    2.6068    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3986    4.9428    0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0190    4.7130    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025    5.8038   -0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452    3.8942   -2.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3419    3.1155   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0121    1.8301   -3.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2709    1.7131   -2.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8774    0.3185   -2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156   -1.1052   -1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6174   -0.3453    1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8756   -3.0370    0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4358   -1.5026   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0611    0.4988    3.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5597   -1.1653    4.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0514   -0.8913    3.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7701   -3.2502    1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544   -3.1003    2.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283   -0.5808    2.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347   -3.3020    2.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648   -0.7361    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1759   -3.1569   -0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749   -0.3136    1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0846   -1.0356   -1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3158   -2.1378   -1.6739 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  2  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
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 30 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 15 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
  6 46  1  0
 46 47  2  0
 47 48  1  0
 47  3  1  0
 45  7  1  0
 44 11  1  0
 26 17  1  0
 40 28  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  5 53  1  0
  8 54  1  0
 13 55  1  0
 14 56  1  0
 17 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  0
 25 65  1  0
 26 66  1  0
 28 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  1  0
 34 71  1  0
 34 72  1  0
 34 73  1  0
 36 74  1  0
 37 75  1  0
 38 76  1  0
 39 77  1  0
 40 78  1  0
 41 79  1  0
 43 80  1  0
 46 81  1  0
 48 82  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      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   0.000   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      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.671  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      20.005  -0.770   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      14.671   2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      17.338  -5.390   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      14.671  -6.930   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      14.671  -0.770   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      18.672  -3.080   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      14.671  -2.310   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   42                                                            
CONECT    3    4   11                                                       
CONECT    4    3   15                                                       
CONECT    5   11   12                                                       
CONECT    6   13   16                                                       
CONECT    7   14   17                                                       
CONECT    8   18   31                                                       
CONECT    9   19   43                                                       
CONECT   10    1   32   43                                                  
CONECT   11    3    5   16                                                  
CONECT   12    5   15   33                                                  
CONECT   13    6   20   34                                                  
CONECT   14    7   20   35                                                  
CONECT   15    4   12   42                                                  
CONECT   16    6   11   44                                                  
CONECT   17    7   23   45                                                  
CONECT   18    8   21   46                                                  
CONECT   19    9   22   47                                                  
CONECT   20   13   14   27                                                  
CONECT   21   18   25   36                                                  
CONECT   22   19   24   37                                                  
CONECT   23   17   27   38                                                  
CONECT   24   22   26   39                                                  
CONECT   25   21   28   40                                                  
CONECT   26   24   29   41                                                  
CONECT   27   20   23   44                                                  
CONECT   28   25   30   48                                                  
CONECT   29   26   47   48                                                  
CONECT   30   28   45   46                                                  
CONECT   31    8                                                            
CONECT   32   10                                                            
CONECT   33   12                                                            
CONECT   34   13                                                            
CONECT   35   14                                                            
CONECT   36   21                                                            
CONECT   37   22                                                            
CONECT   38   23                                                            
CONECT   39   24                                                            
CONECT   40   25                                                            
CONECT   41   26                                                            
CONECT   42    2   15                                                       
CONECT   43    9   10                                                       
CONECT   44   16   27                                                       
CONECT   45   17   30                                                       
CONECT   46   18   30                                                       
CONECT   47   19   29                                                       
CONECT   48   28   29                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

COMPND    HMDB0041232
HETATM    1  C1  UNL     1       9.168  -3.563   3.136  1.00  0.00           C  
HETATM    2  O1  UNL     1       9.373  -3.141   1.821  1.00  0.00           O  
HETATM    3  C2  UNL     1       8.468  -2.436   1.056  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.223  -2.100   1.570  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.299  -1.387   0.805  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.589  -0.995  -0.478  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.562  -0.271  -1.238  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.809   0.230  -2.493  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.839   0.925  -3.231  1.00  0.00           C  
HETATM   10  O2  UNL     1       5.098   1.365  -4.363  1.00  0.00           O  
HETATM   11  C9  UNL     1       3.605   1.089  -2.642  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.573   1.740  -3.250  1.00  0.00           C  
HETATM   13  O3  UNL     1       2.684   2.286  -4.489  1.00  0.00           O  
HETATM   14  C11 UNL     1       1.335   1.864  -2.581  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.088   1.365  -1.337  1.00  0.00           C  
HETATM   16  O4  UNL     1      -0.093   1.449  -0.635  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.242   2.077  -1.097  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.714   3.054  -0.206  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.058   3.293  -0.331  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.326   4.699   0.206  1.00  0.00           C  
HETATM   21  O6  UNL     1      -2.563   5.567  -0.582  1.00  0.00           O  
HETATM   22  C16 UNL     1      -3.576   3.199  -1.752  1.00  0.00           C  
HETATM   23  O7  UNL     1      -4.943   3.480  -1.692  1.00  0.00           O  
HETATM   24  C17 UNL     1      -3.391   1.803  -2.243  1.00  0.00           C  
HETATM   25  O8  UNL     1      -4.615   1.128  -2.212  1.00  0.00           O  
HETATM   26  C18 UNL     1      -2.347   1.081  -1.427  1.00  0.00           C  
HETATM   27  O9  UNL     1      -2.887   0.477  -0.300  1.00  0.00           O  
HETATM   28  C19 UNL     1      -2.672  -0.882  -0.375  1.00  0.00           C  
HETATM   29  O10 UNL     1      -3.882  -1.568  -0.496  1.00  0.00           O  
HETATM   30  C20 UNL     1      -4.633  -1.387   0.675  1.00  0.00           C  
HETATM   31  C21 UNL     1      -6.001  -1.939   0.391  1.00  0.00           C  
HETATM   32  O11 UNL     1      -6.819  -1.797   1.511  1.00  0.00           O  
HETATM   33  C22 UNL     1      -7.138  -0.577   2.058  1.00  0.00           C  
HETATM   34  C23 UNL     1      -8.024  -0.533   3.265  1.00  0.00           C  
HETATM   35  O12 UNL     1      -6.696   0.467   1.553  1.00  0.00           O  
HETATM   36  C24 UNL     1      -3.945  -2.212   1.747  1.00  0.00           C  
HETATM   37  O13 UNL     1      -4.781  -2.288   2.847  1.00  0.00           O  
HETATM   38  C25 UNL     1      -2.623  -1.545   2.051  1.00  0.00           C  
HETATM   39  O14 UNL     1      -1.900  -2.411   2.894  1.00  0.00           O  
HETATM   40  C26 UNL     1      -1.852  -1.412   0.778  1.00  0.00           C  
HETATM   41  O15 UNL     1      -1.432  -2.698   0.400  1.00  0.00           O  
HETATM   42  C27 UNL     1       2.170   0.703  -0.741  1.00  0.00           C  
HETATM   43  O16 UNL     1       1.990   0.175   0.517  1.00  0.00           O  
HETATM   44  C28 UNL     1       3.396   0.570  -1.382  1.00  0.00           C  
HETATM   45  O17 UNL     1       4.369  -0.066  -0.767  1.00  0.00           O  
HETATM   46  C29 UNL     1       7.819  -1.324  -0.993  1.00  0.00           C  
HETATM   47  C30 UNL     1       8.748  -2.037  -0.233  1.00  0.00           C  
HETATM   48  O18 UNL     1       9.988  -2.371  -0.745  1.00  0.00           O  
HETATM   49  H1  UNL     1      10.140  -3.670   3.699  1.00  0.00           H  
HETATM   50  H2  UNL     1       8.648  -2.722   3.673  1.00  0.00           H  
HETATM   51  H3  UNL     1       8.536  -4.446   3.256  1.00  0.00           H  
HETATM   52  H4  UNL     1       6.962  -2.391   2.576  1.00  0.00           H  
HETATM   53  H5  UNL     1       5.320  -1.124   1.213  1.00  0.00           H  
HETATM   54  H6  UNL     1       6.778   0.107  -2.968  1.00  0.00           H  
HETATM   55  H7  UNL     1       3.413   2.317  -5.101  1.00  0.00           H  
HETATM   56  H8  UNL     1       0.540   2.391  -3.109  1.00  0.00           H  
HETATM   57  H9  UNL     1      -1.029   2.617  -2.032  1.00  0.00           H  
HETATM   58  H10 UNL     1      -3.614   2.607   0.327  1.00  0.00           H  
HETATM   59  H11 UNL     1      -4.399   4.943   0.065  1.00  0.00           H  
HETATM   60  H12 UNL     1      -3.019   4.713   1.253  1.00  0.00           H  
HETATM   61  H13 UNL     1      -1.702   5.804  -0.124  1.00  0.00           H  
HETATM   62  H14 UNL     1      -3.045   3.894  -2.424  1.00  0.00           H  
HETATM   63  H15 UNL     1      -5.342   3.116  -0.863  1.00  0.00           H  
HETATM   64  H16 UNL     1      -3.012   1.830  -3.301  1.00  0.00           H  
HETATM   65  H17 UNL     1      -5.271   1.713  -2.669  1.00  0.00           H  
HETATM   66  H18 UNL     1      -1.877   0.319  -2.119  1.00  0.00           H  
HETATM   67  H19 UNL     1      -2.116  -1.105  -1.304  1.00  0.00           H  
HETATM   68  H20 UNL     1      -4.617  -0.345   1.003  1.00  0.00           H  
HETATM   69  H21 UNL     1      -5.876  -3.037   0.222  1.00  0.00           H  
HETATM   70  H22 UNL     1      -6.436  -1.503  -0.532  1.00  0.00           H  
HETATM   71  H23 UNL     1      -8.061   0.499   3.663  1.00  0.00           H  
HETATM   72  H24 UNL     1      -7.560  -1.165   4.052  1.00  0.00           H  
HETATM   73  H25 UNL     1      -9.051  -0.891   3.023  1.00  0.00           H  
HETATM   74  H26 UNL     1      -3.770  -3.250   1.361  1.00  0.00           H  
HETATM   75  H27 UNL     1      -5.354  -3.100   2.784  1.00  0.00           H  
HETATM   76  H28 UNL     1      -2.828  -0.581   2.550  1.00  0.00           H  
HETATM   77  H29 UNL     1      -2.335  -3.302   2.961  1.00  0.00           H  
HETATM   78  H30 UNL     1      -0.965  -0.736   0.879  1.00  0.00           H  
HETATM   79  H31 UNL     1      -2.176  -3.157  -0.103  1.00  0.00           H  
HETATM   80  H32 UNL     1       2.675  -0.314   1.045  1.00  0.00           H  
HETATM   81  H33 UNL     1       8.085  -1.036  -1.998  1.00  0.00           H  
HETATM   82  H34 UNL     1      10.316  -2.138  -1.674  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3
CONECT    3    4    4   47
CONECT    4    5   52
CONECT    5    6    6   53
CONECT    6    7   46
CONECT    7    8    8   45
CONECT    8    9   54
CONECT    9   10   10   11
CONECT   11   12   12   44
CONECT   12   13   14
CONECT   13   55
CONECT   14   15   15   56
CONECT   15   16   42
CONECT   16   17
CONECT   17   18   26   57
CONECT   18   19
CONECT   19   20   22   58
CONECT   20   21   59   60
CONECT   21   61
CONECT   22   23   24   62
CONECT   23   63
CONECT   24   25   26   64
CONECT   25   65
CONECT   26   27   66
CONECT   27   28
CONECT   28   29   40   67
CONECT   29   30
CONECT   30   31   36   68
CONECT   31   32   69   70
CONECT   32   33
CONECT   33   34   35   35
CONECT   34   71   72   73
CONECT   36   37   38   74
CONECT   37   75
CONECT   38   39   40   76
CONECT   39   77
CONECT   40   41   78
CONECT   41   79
CONECT   42   43   44   44
CONECT   43   80
CONECT   44   45
CONECT   46   47   47   81
CONECT   47   48
CONECT   48   82
END

HMDB0041232
     RDKit          3D
8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside]
 82 86  0  0  0  0  0  0  0  0999 V2000
    9.1678   -3.5631    3.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3732   -3.1410    1.8211 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4685   -2.4362    1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2233   -2.0999    1.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2991   -1.3868    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5894   -0.9954   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5623   -0.2714   -1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8086    0.2305   -2.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386    0.9247   -3.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0975    1.3652   -4.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6047    1.0888   -2.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731    1.7402   -3.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6841    2.2858   -4.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3347    1.8639   -2.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877    1.3652   -1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0926    1.4493   -0.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2424    2.0768   -1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137    3.0540   -0.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0577    3.2934   -0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3255    4.6987    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626    5.5672   -0.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764    3.1986   -1.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9427    3.4805   -1.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3909    1.8027   -2.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6150    1.1280   -2.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468    1.0809   -1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865    0.4767   -0.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718   -0.8816   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8824   -1.5676   -0.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6327   -1.3874    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0010   -1.9389    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8186   -1.7972    1.5109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1380   -0.5769    2.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0239   -0.5325    3.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6956    0.4666    1.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9449   -2.2123    1.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7812   -2.2877    2.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235   -1.5454    2.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999   -2.4110    2.8942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525   -1.4122    0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319   -2.6980    0.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699    0.7025   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9895    0.1752    0.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3965    0.5697   -1.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3692   -0.0663   -0.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8190   -1.3238   -0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7478   -2.0368   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9882   -2.3712   -0.7448 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1404   -3.6702    3.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6482   -2.7224    3.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5363   -4.4464    3.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9618   -2.3907    2.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3199   -1.1239    1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7779    0.1075   -2.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133    2.3170   -5.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5398    2.3909   -3.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0291    2.6173   -2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6138    2.6068    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3986    4.9428    0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0190    4.7130    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025    5.8038   -0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452    3.8942   -2.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3419    3.1155   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0121    1.8301   -3.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2709    1.7131   -2.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8774    0.3185   -2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156   -1.1052   -1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6174   -0.3453    1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8756   -3.0370    0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4358   -1.5026   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0611    0.4988    3.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5597   -1.1653    4.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0514   -0.8913    3.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7701   -3.2502    1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544   -3.1003    2.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283   -0.5808    2.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347   -3.3020    2.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648   -0.7361    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1759   -3.1569   -0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749   -0.3136    1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0846   -1.0356   -1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3158   -2.1378   -1.6739 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  2  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
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 30 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 15 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
  6 46  1  0
 46 47  2  0
 47 48  1  0
 47  3  1  0
 45  7  1  0
 44 11  1  0
 26 17  1  0
 40 28  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  5 53  1  0
  8 54  1  0
 13 55  1  0
 14 56  1  0
 17 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  0
 25 65  1  0
 26 66  1  0
 28 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  1  0
 34 71  1  0
 34 72  1  0
 34 73  1  0
 36 74  1  0
 37 75  1  0
 38 76  1  0
 39 77  1  0
 40 78  1  0
 41 79  1  0
 43 80  1  0
 46 81  1  0
 48 82  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
{6-[(2-{[5,8-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetic acid	Generator

Chemical Formula

C₃₀H₃₄O₁₈

Average Molecular Weight

682.5802

Monoisotopic Molecular Weight

682.174514284

IUPAC Name

{6-[(2-{[5,8-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate

Traditional Name

{6-[(2-{[5,8-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate

CAS Registry Number

162110-44-3

SMILES

COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C(O)=C(OC1OC(CO)C(O)C(O)C1OC1OC(COC(C)=O)C(O)C(O)C1O)C=C2O

InChI Identifier

InChI=1S/C30H34O18/c1-10(32)43-9-19-22(37)24(39)26(41)29(47-19)48-28-25(40)21(36)18(8-31)46-30(28)45-17-7-14(35)20-13(34)6-16(44-27(20)23(17)38)11-3-4-15(42-2)12(33)5-11/h3-7,18-19,21-22,24-26,28-31,33,35-41H,8-9H2,1-2H3

InChI Key

LORXOTCKKVEWGS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Eremophilanolide or secoeremophilanolide
Sesquiterpenoid
Naphthofuran
2-furanone
Cyclic alcohol
Dihydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Ketone
Hemiacetal
Carboxylic acid ester
Cyclic ketone
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041232)
Cytoplasm (HMDB: HMDB0041232)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041232)

Source

Exogenous

Exogenous (HMDB: HMDB0041232)

Food

Food (HMDB: HMDB0041232)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0041232)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041232)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	270 - 272 °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	2.96 g/L	ALOGPS
logP	0.12	ALOGPS
logP	-1.4	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	8.64	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	280.82 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	155.07 m³·mol⁻¹	ChemAxon
Polarizability	66.42 Å³	ChemAxon
Number of Rings	5	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]+	252.565	31661259
DarkChem	[M-H]-	242.709	31661259
DeepCCS	[M+H]+	240.398	30932474
DeepCCS	[M-H]-	238.28	30932474
DeepCCS	[M-2H]-	271.521	30932474
DeepCCS	[M+Na]+	246.139	30932474
AllCCS	[M+H]+	243.0	32859911
AllCCS	[M+H-H2O]+	242.2	32859911
AllCCS	[M+NH4]+	243.6	32859911
AllCCS	[M+Na]+	243.8	32859911
AllCCS	[M-H]-	241.1	32859911
AllCCS	[M+Na-2H]-	244.3	32859911
AllCCS	[M+HCOO]-	247.9	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.	4.26 minutes	32390414
Predicted by Siyang on May 30, 2022	11.8663 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.71 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	212.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2074.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	199.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	107.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	177.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	85.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	322.8 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	399.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	715.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	721.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	345.9 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	1394.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	269.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	284.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	418.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	442.9 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	360.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside]	COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C(O)=C(OC1OC(CO)C(O)C(O)C1OC1OC(COC(C)=O)C(O)C(O)C1O)C=C2O	6623.5	Standard polar	33892256
8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside]	COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C(O)=C(OC1OC(CO)C(O)C(O)C1OC1OC(COC(C)=O)C(O)C(O)C1O)C=C2O	5289.7	Standard non polar	33892256
8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside]	COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C(O)=C(OC1OC(CO)C(O)C(O)C1OC1OC(COC(C)=O)C(O)C(O)C1O)C=C2O	6100.1	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 - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (Non-derivatized) - 70eV, Positive	splash10-0c03-6312119000-0a1fd6b6274801def686	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_2_15) - 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 - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] 10V, Positive-QTOF	splash10-014i-1048907000-748be9ff641554c7e332	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] 20V, Positive-QTOF	splash10-014i-0159601000-1b429b94150d59498d4e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] 40V, Positive-QTOF	splash10-02t9-2849200000-58c4fb6886f137b3b68f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] 10V, Negative-QTOF	splash10-0a4i-9125305000-f0d27d2fc21828029eda	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] 20V, Negative-QTOF	splash10-0a4i-9244301000-8a4cc2f935c009b54aae	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] 40V, Negative-QTOF	splash10-0aor-9344000000-354b5f3d0df06a216b87	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] 10V, Negative-QTOF	splash10-001i-0000009000-0aa2f5bc252689ecec7f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] 20V, Negative-QTOF	splash10-014i-0000009000-98772f97dad9017b273b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] 40V, Negative-QTOF	splash10-001i-0000119000-6582b9b08dfc009cab81	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] 10V, Positive-QTOF	splash10-001i-0000009000-58ca96a74257125356d6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] 20V, Positive-QTOF	splash10-001i-0000009000-4dcb62f328fd8d220ecf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] 40V, Positive-QTOF	splash10-0006-0000019000-415eda166d479496db7f	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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

FDB021134

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74977927

PDB ID

Not Available

ChEBI ID

169793

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 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] (HMDB0041232)

MOL for HMDB0041232 (8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside])

3D MOL for HMDB0041232 (8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside])

3D SDF for HMDB0041232 (8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside])

3D-SDF for HMDB0041232 (8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside])

PDB for HMDB0041232 (8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside])

3D PDB for HMDB0041232 (8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside])

SMILES for HMDB0041232 (8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside])

INCHI for HMDB0041232 (8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside])

Structure for HMDB0041232 (8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside])

3D Structure for HMDB0041232 (8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside])

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra