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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:34:29 UTC

Update Date

2022-03-07 02:55:17 UTC

HMDB ID

HMDB0037337

Secondary Accession Numbers

HMDB37337

Metabolite Identification

Common Name

7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside

Description

7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside has been detected, but not quantified in, citrus. This could make 7-(4-carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside.

Structure

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


  Mrv0541 05061309432D          

 47 50  0  0  0  0            999 V2000
    2.8579    4.1250    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    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
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    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
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
   -4.2868    4.9500    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
   -3.5724    4.5375    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
    0.0000    0.8250    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
    0.7145    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    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
    3.6829    4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    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
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    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
    0.7145    2.0625    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
   -4.2868    2.4750    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
  6  5  2  0  0  0  0
 12  5  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  6  1  0  0  0  0
 15  8  2  0  0  0  0
 15 12  1  0  0  0  0
 16  7  1  0  0  0  0
 16 14  2  0  0  0  0
 17 11  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 13  1  0  0  0  0
 21 17  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 20  1  0  0  0  0
 26 22  1  0  0  0  0
 27 25  2  0  0  0  0
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 29 24  1  0  0  0  0
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 33 18  2  0  0  0  0
 34 18  1  0  0  0  0
 35 19  2  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 30  1  0  0  0  0
 41  2  1  0  0  0  0
 41 16  1  0  0  0  0
 42  3  1  0  0  0  0
 42 26  1  0  0  0  0
 43  4  1  0  0  0  0
 43 27  1  0  0  0  0
 44 15  1  0  0  0  0
 44 25  1  0  0  0  0
 45 14  1  0  0  0  0
 45 29  1  0  0  0  0
 46 17  1  0  0  0  0
 46 29  1  0  0  0  0
 47 19  1  0  0  0  0
 47 28  1  0  0  0  0
M  END

HMDB0037337
     RDKit          3D
7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside
 81 84  0  0  0  0  0  0  0  0999 V2000
   -4.6219    0.4610   -3.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9907    0.3283   -2.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0176    0.1604   -1.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6971    0.1221   -1.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -0.0377   -1.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2517   -0.0910   -1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589    0.0186   -2.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037   -0.0339   -3.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042    0.0632   -4.2126 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119   -0.2016   -2.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705   -0.2689   -2.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -0.1586   -3.5545 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6594   -0.4415   -1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933   -0.4995   -1.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975   -1.7316   -1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2192   -0.5482    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1376   -0.7211    1.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7897    0.3850    1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5101    1.5285    1.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7695    0.2782    2.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    0.9040    2.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0698    0.7985    3.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9077    2.2385    2.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6049    0.1409    1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8947    0.6598    0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4319    1.6340    1.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5280    0.0862   -0.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622   -0.4815    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911   -0.5867    1.6465 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595   -1.8250    2.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624   -0.3084   -0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6800   -0.2511   -0.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0334   -0.1648    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3556   -0.1281    0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7125    0.0810    0.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3782    0.0001    1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1159    1.1246    1.6326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1504    1.4238    0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1371    2.2925    1.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2297    2.6476    0.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9139    0.2354    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5296   -0.0778   -1.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6831   -1.0115    1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3478   -0.9027    2.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2045   -1.2717    1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0694   -2.0178    2.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4421    0.2245   -2.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514    0.1534   -3.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307   -0.1916   -3.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6323   -1.9456   -2.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0280   -2.5475   -1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6231   -1.7207   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8818   -0.7806    3.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3625    0.8879    3.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5371    1.7849    3.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8818    0.1030    3.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6938   -0.9444    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5794   -0.9353   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279   -2.2362    2.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910   -1.6170    3.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378   -2.5067    1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401   -0.2945    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6227    3.2264    1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4830    1.7833    2.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2122    3.5741    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0130    0.3940    0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1156    0.7351   -1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1162   -1.8549    0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1574   -1.4715    2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8686   -1.9368    0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9287   -2.2650    2.8718 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
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  1 48  1  0
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 41 75  1  0
 42 76  1  0
 43 77  1  0
 44 78  1  0
 45 79  1  0
 46 80  1  0
 47 81  1  0
M  END


  Mrv0541 05061309432D          

 47 50  0  0  0  0            999 V2000
    2.8579    4.1250    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    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
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    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
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
   -4.2868    4.9500    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
   -3.5724    4.5375    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
    0.0000    0.8250    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
    0.7145    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    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
    3.6829    4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    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
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    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
    0.7145    2.0625    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
   -4.2868    2.4750    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
  6  5  2  0  0  0  0
 12  5  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  6  1  0  0  0  0
 15  8  2  0  0  0  0
 15 12  1  0  0  0  0
 16  7  1  0  0  0  0
 16 14  2  0  0  0  0
 17 11  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 13  1  0  0  0  0
 21 17  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 20  1  0  0  0  0
 26 22  1  0  0  0  0
 27 25  2  0  0  0  0
 28 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 24  1  0  0  0  0
 30  1  1  0  0  0  0
 30  9  1  0  0  0  0
 30 10  1  0  0  0  0
 31 11  1  0  0  0  0
 32 13  2  0  0  0  0
 33 18  2  0  0  0  0
 34 18  1  0  0  0  0
 35 19  2  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 30  1  0  0  0  0
 41  2  1  0  0  0  0
 41 16  1  0  0  0  0
 42  3  1  0  0  0  0
 42 26  1  0  0  0  0
 43  4  1  0  0  0  0
 43 27  1  0  0  0  0
 44 15  1  0  0  0  0
 44 25  1  0  0  0  0
 45 14  1  0  0  0  0
 45 29  1  0  0  0  0
 46 17  1  0  0  0  0
 46 29  1  0  0  0  0
 47 19  1  0  0  0  0
 47 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037337

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC(=O)CC(C)(O)CC(O)=O)C(OC)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C30H34O17/c1-30(40,9-18(33)34)10-19(35)47-28-26(42-3)22(37)20-13(32)8-15(44-25(20)27(28)43-4)12-5-6-14(16(7-12)41-2)45-29-24(39)23(38)21(36)17(11-31)46-29/h5-8,17,21,23-24,29,31,36-40H,9-11H2,1-4H3,(H,33,34)

> <INCHI_KEY>
FPEYXBLVSDJZDD-UHFFFAOYSA-N

> <FORMULA>
C30H34O17

> <MOLECULAR_WEIGHT>
666.5808

> <EXACT_MASS>
666.179599662

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
64.90314134336191

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-5-{[5-hydroxy-6,8-dimethoxy-2-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4-oxo-4H-chromen-7-yl]oxy}-3-methyl-5-oxopentanoic acid

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
-0.6484619873333328

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.249496041965378

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8093860852737933

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549072026

> <JCHEM_POLAR_SURFACE_AREA>
257.4299999999999

> <JCHEM_REFRACTIVITY>
155.09340000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-5-{[5-hydroxy-6,8-dimethoxy-2-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4-oxochromen-7-yl]oxy}-3-methyl-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037337
     RDKit          3D
7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside
 81 84  0  0  0  0  0  0  0  0999 V2000
   -4.6219    0.4610   -3.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9907    0.3283   -2.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0176    0.1604   -1.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6971    0.1221   -1.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -0.0377   -1.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2517   -0.0910   -1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589    0.0186   -2.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037   -0.0339   -3.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042    0.0632   -4.2126 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119   -0.2016   -2.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705   -0.2689   -2.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -0.1586   -3.5545 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6594   -0.4415   -1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933   -0.4995   -1.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975   -1.7316   -1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2192   -0.5482    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1376   -0.7211    1.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7897    0.3850    1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5101    1.5285    1.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7695    0.2782    2.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    0.9040    2.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0698    0.7985    3.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9077    2.2385    2.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6049    0.1409    1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8947    0.6598    0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4319    1.6340    1.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5280    0.0862   -0.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622   -0.4815    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911   -0.5867    1.6465 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595   -1.8250    2.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624   -0.3084   -0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6800   -0.2511   -0.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0334   -0.1648    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3556   -0.1281    0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3836    0.0324   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7125    0.0810    0.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3782    0.0001    1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1159    1.1246    1.6326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1504    1.4238    0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1371    2.2925    1.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2297    2.6476    0.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9139    0.2354    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5296   -0.0778   -1.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6831   -1.0115    1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3478   -0.9027    2.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2045   -1.2717    1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0694   -2.0178    2.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5214    0.7143   -4.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9077    1.3322   -3.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1371   -0.4684   -4.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421    0.2245   -2.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514    0.1534   -3.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307   -0.1916   -3.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6323   -1.9456   -2.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0280   -2.5475   -1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6231   -1.7207   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8818   -0.7806    3.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3625    0.8879    3.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5371    1.7849    3.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8818    0.1030    3.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5735    0.4327    4.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1419    2.5826    2.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8979    0.2078    0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6938   -0.9444    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5794   -0.9353   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279   -2.2362    2.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910   -1.6170    3.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378   -2.5067    1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401   -0.2945    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195   -0.2298    1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6219   -0.1223    2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8590    2.0487   -0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6227    3.2264    1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4830    1.7833    2.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2122    3.5741    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0130    0.3940    0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1156    0.7351   -1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1162   -1.8549    0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1574   -1.4715    2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8686   -1.9368    0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9287   -2.2650    2.8718 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
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 24 25  1  0
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 25 27  1  0
 16 28  1  0
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 29 30  1  0
 28 31  2  0
 31 32  1  0
  5 33  2  0
 33 34  1  0
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 35  3  1  0
 46 37  1  0
 32  6  1  0
 31 10  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  4 51  1  0
  7 52  1  0
 12 53  1  0
 15 54  1  0
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 44 78  1  0
 45 79  1  0
 46 80  1  0
 47 81  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       5.335   7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.875   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.645   7.494   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -10.669  10.780   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.875   8.827   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.185   7.494   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -8.002  10.780   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       3.795   6.160   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -9.336   6.930   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1   30                                                            
CONECT    2   41                                                            
CONECT    3   42                                                            
CONECT    4   43                                                            
CONECT    5    6   12                                                       
CONECT    6    5   14                                                       
CONECT    7   12   16                                                       
CONECT    8   13   15                                                       
CONECT    9   18   30                                                       
CONECT   10   19   30                                                       
CONECT   11   17   31                                                       
CONECT   12    5    7   15                                                  
CONECT   13    8   20   32                                                  
CONECT   14    6   16   45                                                  
CONECT   15    8   12   44                                                  
CONECT   16    7   14   41                                                  
CONECT   17   11   21   46                                                  
CONECT   18    9   33   34                                                  
CONECT   19   10   35   47                                                  
CONECT   20   13   22   25                                                  
CONECT   21   17   23   36                                                  
CONECT   22   20   26   37                                                  
CONECT   23   21   24   38                                                  
CONECT   24   23   29   39                                                  
CONECT   25   20   27   44                                                  
CONECT   26   22   28   42                                                  
CONECT   27   25   28   43                                                  
CONECT   28   26   27   47                                                  
CONECT   29   24   45   46                                                  
CONECT   30    1    9   10   40                                             
CONECT   31   11                                                            
CONECT   32   13                                                            
CONECT   33   18                                                            
CONECT   34   18                                                            
CONECT   35   19                                                            
CONECT   36   21                                                            
CONECT   37   22                                                            
CONECT   38   23                                                            
CONECT   39   24                                                            
CONECT   40   30                                                            
CONECT   41    2   16                                                       
CONECT   42    3   26                                                       
CONECT   43    4   27                                                       
CONECT   44   15   25                                                       
CONECT   45   14   29                                                       
CONECT   46   17   29                                                       
CONECT   47   19   28                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

COMPND    HMDB0037337
HETATM    1  C1  UNL     1      -4.622   0.461  -3.854  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.991   0.328  -2.505  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.018   0.160  -1.523  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.697   0.122  -1.892  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.666  -0.038  -1.008  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.252  -0.091  -1.384  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.159   0.019  -2.687  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.504  -0.034  -3.036  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.904   0.063  -4.213  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.412  -0.202  -2.015  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.770  -0.269  -2.250  1.00  0.00           C  
HETATM   12  O3  UNL     1       4.186  -0.159  -3.554  1.00  0.00           O  
HETATM   13  C10 UNL     1       4.659  -0.441  -1.185  1.00  0.00           C  
HETATM   14  O4  UNL     1       5.993  -0.500  -1.491  1.00  0.00           O  
HETATM   15  C11 UNL     1       6.598  -1.732  -1.782  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.219  -0.548   0.110  1.00  0.00           C  
HETATM   17  O5  UNL     1       5.138  -0.721   1.131  1.00  0.00           O  
HETATM   18  C13 UNL     1       5.790   0.385   1.661  1.00  0.00           C  
HETATM   19  O6  UNL     1       5.510   1.528   1.158  1.00  0.00           O  
HETATM   20  C14 UNL     1       6.770   0.278   2.757  1.00  0.00           C  
HETATM   21  C15 UNL     1       8.083   0.904   2.355  1.00  0.00           C  
HETATM   22  C16 UNL     1       9.070   0.799   3.503  1.00  0.00           C  
HETATM   23  O7  UNL     1       7.908   2.239   2.059  1.00  0.00           O  
HETATM   24  C17 UNL     1       8.605   0.141   1.146  1.00  0.00           C  
HETATM   25  C18 UNL     1       9.895   0.660   0.666  1.00  0.00           C  
HETATM   26  O8  UNL     1      10.432   1.634   1.239  1.00  0.00           O  
HETATM   27  O9  UNL     1      10.528   0.086  -0.414  1.00  0.00           O  
HETATM   28  C19 UNL     1       2.862  -0.481   0.346  1.00  0.00           C  
HETATM   29  O10 UNL     1       2.391  -0.587   1.646  1.00  0.00           O  
HETATM   30  C20 UNL     1       2.059  -1.825   2.246  1.00  0.00           C  
HETATM   31  C21 UNL     1       1.962  -0.308  -0.716  1.00  0.00           C  
HETATM   32  O11 UNL     1       0.680  -0.251  -0.450  1.00  0.00           O  
HETATM   33  C22 UNL     1      -2.033  -0.165   0.337  1.00  0.00           C  
HETATM   34  C23 UNL     1      -3.356  -0.128   0.714  1.00  0.00           C  
HETATM   35  C24 UNL     1      -4.384   0.032  -0.179  1.00  0.00           C  
HETATM   36  O12 UNL     1      -5.713   0.081   0.095  1.00  0.00           O  
HETATM   37  C25 UNL     1      -6.378   0.000   1.313  1.00  0.00           C  
HETATM   38  O13 UNL     1      -7.116   1.125   1.633  1.00  0.00           O  
HETATM   39  C26 UNL     1      -8.150   1.424   0.793  1.00  0.00           C  
HETATM   40  C27 UNL     1      -9.137   2.292   1.581  1.00  0.00           C  
HETATM   41  O14 UNL     1     -10.230   2.648   0.815  1.00  0.00           O  
HETATM   42  C28 UNL     1      -8.914   0.235   0.293  1.00  0.00           C  
HETATM   43  O15 UNL     1      -8.530  -0.078  -1.031  1.00  0.00           O  
HETATM   44  C29 UNL     1      -8.683  -1.012   1.118  1.00  0.00           C  
HETATM   45  O16 UNL     1      -9.348  -0.903   2.328  1.00  0.00           O  
HETATM   46  C30 UNL     1      -7.205  -1.272   1.303  1.00  0.00           C  
HETATM   47  O17 UNL     1      -7.069  -2.018   2.477  1.00  0.00           O  
HETATM   48  H1  UNL     1      -5.521   0.714  -4.465  1.00  0.00           H  
HETATM   49  H2  UNL     1      -3.908   1.332  -3.901  1.00  0.00           H  
HETATM   50  H3  UNL     1      -4.137  -0.468  -4.193  1.00  0.00           H  
HETATM   51  H4  UNL     1      -2.442   0.225  -2.953  1.00  0.00           H  
HETATM   52  H5  UNL     1      -0.551   0.153  -3.493  1.00  0.00           H  
HETATM   53  H6  UNL     1       5.131  -0.192  -3.883  1.00  0.00           H  
HETATM   54  H7  UNL     1       6.632  -1.946  -2.885  1.00  0.00           H  
HETATM   55  H8  UNL     1       6.028  -2.547  -1.288  1.00  0.00           H  
HETATM   56  H9  UNL     1       7.623  -1.721  -1.380  1.00  0.00           H  
HETATM   57  H10 UNL     1       6.882  -0.781   3.072  1.00  0.00           H  
HETATM   58  H11 UNL     1       6.362   0.888   3.607  1.00  0.00           H  
HETATM   59  H12 UNL     1       9.537   1.785   3.733  1.00  0.00           H  
HETATM   60  H13 UNL     1       9.882   0.103   3.253  1.00  0.00           H  
HETATM   61  H14 UNL     1       8.574   0.433   4.423  1.00  0.00           H  
HETATM   62  H15 UNL     1       7.142   2.583   2.593  1.00  0.00           H  
HETATM   63  H16 UNL     1       7.898   0.208   0.309  1.00  0.00           H  
HETATM   64  H17 UNL     1       8.694  -0.944   1.423  1.00  0.00           H  
HETATM   65  H18 UNL     1      10.579  -0.935  -0.454  1.00  0.00           H  
HETATM   66  H19 UNL     1       2.928  -2.236   2.780  1.00  0.00           H  
HETATM   67  H20 UNL     1       1.291  -1.617   3.014  1.00  0.00           H  
HETATM   68  H21 UNL     1       1.638  -2.507   1.480  1.00  0.00           H  
HETATM   69  H22 UNL     1      -1.240  -0.295   1.064  1.00  0.00           H  
HETATM   70  H23 UNL     1      -3.619  -0.230   1.771  1.00  0.00           H  
HETATM   71  H24 UNL     1      -5.622  -0.122   2.114  1.00  0.00           H  
HETATM   72  H25 UNL     1      -7.859   2.049  -0.089  1.00  0.00           H  
HETATM   73  H26 UNL     1      -8.623   3.226   1.893  1.00  0.00           H  
HETATM   74  H27 UNL     1      -9.483   1.783   2.505  1.00  0.00           H  
HETATM   75  H28 UNL     1     -10.212   3.574   0.512  1.00  0.00           H  
HETATM   76  H29 UNL     1     -10.013   0.394   0.246  1.00  0.00           H  
HETATM   77  H30 UNL     1      -8.116   0.735  -1.467  1.00  0.00           H  
HETATM   78  H31 UNL     1      -9.116  -1.855   0.540  1.00  0.00           H  
HETATM   79  H32 UNL     1     -10.157  -1.472   2.300  1.00  0.00           H  
HETATM   80  H33 UNL     1      -6.869  -1.937   0.472  1.00  0.00           H  
HETATM   81  H34 UNL     1      -7.929  -2.265   2.872  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3
CONECT    3    4    4   35
CONECT    4    5   51
CONECT    5    6   33   33
CONECT    6    7    7   32
CONECT    7    8   52
CONECT    8    9    9   10
CONECT   10   11   11   31
CONECT   11   12   13
CONECT   12   53
CONECT   13   14   16   16
CONECT   14   15
CONECT   15   54   55   56
CONECT   16   17   28
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21   57   58
CONECT   21   22   23   24
CONECT   22   59   60   61
CONECT   23   62
CONECT   24   25   63   64
CONECT   25   26   26   27
CONECT   27   65
CONECT   28   29   31   31
CONECT   29   30
CONECT   30   66   67   68
CONECT   31   32
CONECT   33   34   69
CONECT   34   35   35   70
CONECT   35   36
CONECT   36   37
CONECT   37   38   46   71
CONECT   38   39
CONECT   39   40   42   72
CONECT   40   41   73   74
CONECT   41   75
CONECT   42   43   44   76
CONECT   43   77
CONECT   44   45   46   78
CONECT   45   79
CONECT   46   47   80
CONECT   47   81
END

HMDB0037337
     RDKit          3D
7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside
 81 84  0  0  0  0  0  0  0  0999 V2000
   -4.6219    0.4610   -3.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9907    0.3283   -2.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0176    0.1604   -1.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6971    0.1221   -1.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -0.0377   -1.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2517   -0.0910   -1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589    0.0186   -2.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037   -0.0339   -3.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042    0.0632   -4.2126 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119   -0.2016   -2.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705   -0.2689   -2.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -0.1586   -3.5545 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6594   -0.4415   -1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933   -0.4995   -1.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975   -1.7316   -1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2192   -0.5482    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1376   -0.7211    1.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7897    0.3850    1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5101    1.5285    1.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7695    0.2782    2.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    0.9040    2.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0698    0.7985    3.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9077    2.2385    2.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6049    0.1409    1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8947    0.6598    0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4319    1.6340    1.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5280    0.0862   -0.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622   -0.4815    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911   -0.5867    1.6465 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595   -1.8250    2.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624   -0.3084   -0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6800   -0.2511   -0.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0334   -0.1648    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3556   -0.1281    0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3836    0.0324   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7125    0.0810    0.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3782    0.0001    1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1159    1.1246    1.6326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1504    1.4238    0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1371    2.2925    1.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2297    2.6476    0.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9139    0.2354    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5296   -0.0778   -1.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6831   -1.0115    1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3478   -0.9027    2.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2045   -1.2717    1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0694   -2.0178    2.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5214    0.7143   -4.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9077    1.3322   -3.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1371   -0.4684   -4.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421    0.2245   -2.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514    0.1534   -3.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307   -0.1916   -3.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6323   -1.9456   -2.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0280   -2.5475   -1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6231   -1.7207   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8818   -0.7806    3.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3625    0.8879    3.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5371    1.7849    3.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8818    0.1030    3.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5735    0.4327    4.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1419    2.5826    2.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8979    0.2078    0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6938   -0.9444    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5794   -0.9353   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279   -2.2362    2.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910   -1.6170    3.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378   -2.5067    1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401   -0.2945    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195   -0.2298    1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6219   -0.1223    2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8590    2.0487   -0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6227    3.2264    1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4830    1.7833    2.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2122    3.5741    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0130    0.3940    0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1156    0.7351   -1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1162   -1.8549    0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1574   -1.4715    2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8686   -1.9368    0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9287   -2.2650    2.8718 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 16 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 31 32  1  0
  5 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 35  3  1  0
 46 37  1  0
 32  6  1  0
 31 10  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  4 51  1  0
  7 52  1  0
 12 53  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
 20 57  1  0
 20 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 27 65  1  0
 30 66  1  0
 30 67  1  0
 30 68  1  0
 33 69  1  0
 34 70  1  0
 37 71  1  0
 39 72  1  0
 40 73  1  0
 40 74  1  0
 41 75  1  0
 42 76  1  0
 43 77  1  0
 44 78  1  0
 45 79  1  0
 46 80  1  0
 47 81  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5,7,4'-Trihydroxy-6,8,3'-trimethoxyflavone 7-(3-hydroxy-3-methylglutarate)-4'-glucoside	HMDB
3-Hydroxy-5-{[5-hydroxy-6,8-dimethoxy-2-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4-oxo-4H-chromen-7-yl]oxy}-3-methyl-5-oxopentanoate	Generator

Chemical Formula

C₃₀H₃₄O₁₇

Average Molecular Weight

666.5808

Monoisotopic Molecular Weight

666.179599662

IUPAC Name

3-hydroxy-5-{[5-hydroxy-6,8-dimethoxy-2-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4-oxo-4H-chromen-7-yl]oxy}-3-methyl-5-oxopentanoic acid

Traditional Name

3-hydroxy-5-{[5-hydroxy-6,8-dimethoxy-2-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4-oxochromen-7-yl]oxy}-3-methyl-5-oxopentanoic acid

CAS Registry Number

101899-84-7

SMILES

COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC(=O)CC(C)(O)CC(O)=O)C(OC)=C2O1

InChI Identifier

InChI=1S/C30H34O17/c1-30(40,9-18(33)34)10-19(35)47-28-26(42-3)22(37)20-13(32)8-15(44-25(20)27(28)43-4)12-5-6-14(16(7-12)41-2)45-29-24(39)23(38)21(36)17(11-31)46-29/h5-8,17,21,23-24,29,31,36-40H,9-11H2,1-4H3,(H,33,34)

InChI Key

FPEYXBLVSDJZDD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid-4p-o-glycoside
Flavonoid o-glycoside
3p-methoxyflavonoid-skeleton
6-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Fatty acid ester
Pyranone
Alkyl aryl ether
Dicarboxylic acid or derivatives
Pyran
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Oxane
Monosaccharide
Heteroaromatic compound
Vinylogous acid
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Ether
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Primary alcohol
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037337)
Cytoplasm (HMDB: HMDB0037337)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037337)

Source

Exogenous

Exogenous (HMDB: HMDB0037337)

Food

Food (HMDB: HMDB0037337)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0037337)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037337)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	150 - 152 °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	0.38 g/L	ALOGPS
logP	0.77	ALOGPS
logP	-0.65	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	2.81	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	257.43 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	155.09 m³·mol⁻¹	ChemAxon
Polarizability	64.9 Å³	ChemAxon
Number of Rings	4	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]+	250.134	31661259
DarkChem	[M-H]-	242.699	31661259
DeepCCS	[M+H]+	234.28	30932474
DeepCCS	[M-H]-	232.455	30932474
DeepCCS	[M-2H]-	265.697	30932474
DeepCCS	[M+Na]+	240.004	30932474
AllCCS	[M+H]+	241.9	32859911
AllCCS	[M+H-H2O]+	241.1	32859911
AllCCS	[M+NH4]+	242.7	32859911
AllCCS	[M+Na]+	242.9	32859911
AllCCS	[M-H]-	244.1	32859911
AllCCS	[M+Na-2H]-	247.4	32859911
AllCCS	[M+HCOO]-	251.1	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.	5.18 minutes	32390414
Predicted by Siyang on May 30, 2022	11.7725 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.62 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	109.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2249.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	197.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	136.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	174.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	87.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	331.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	466.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	311.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	766.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	456.0 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	1458.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	298.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	336.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	336.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	239.0 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	282.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside	COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC(=O)CC(C)(O)CC(O)=O)C(OC)=C2O1	5789.0	Standard polar	33892256
7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside	COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC(=O)CC(C)(O)CC(O)=O)C(OC)=C2O1	4789.8	Standard non polar	33892256
7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside	COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC(=O)CC(C)(O)CC(O)=O)C(OC)=C2O1	5564.0	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 - 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zg1-8700049000-08096c9882a4f512d88f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside GC-MS (TMS_2_17) - 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 - 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside 10V, Positive-QTOF	splash10-052k-1200349000-2e8b5d302b8435d80bb1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside 20V, Positive-QTOF	splash10-052s-1501953000-3f6e3eff35af2a3e1546	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside 40V, Positive-QTOF	splash10-0f7a-3903820000-8d29d68a01526a6c863b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside 10V, Negative-QTOF	splash10-01b9-2300249000-eb1471b5b1d57bd6b22e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside 20V, Negative-QTOF	splash10-0zg0-3600797000-1996599409044e5c4908	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside 40V, Negative-QTOF	splash10-000l-8733920000-576c56a10d7d9812da3a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside 10V, Positive-QTOF	splash10-014i-0000009000-bc98793c03f31e725a64	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside 20V, Positive-QTOF	splash10-014i-0000009000-bc98793c03f31e725a64	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside 40V, Positive-QTOF	splash10-066r-0009104000-cf9924ec1dc2c74b5d39	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside 10V, Negative-QTOF	splash10-014i-0000009000-64e48093b0aecd888e4f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside 20V, Negative-QTOF	splash10-014i-0000009000-5e2e89b77a6b1d03c2c8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside 40V, Negative-QTOF	splash10-0zfr-0009002000-4d21efa9ca84e3a52abd	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016359

KNApSAcK ID

C00004445

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

74977947

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.. .

Enzymes

Enzyme Details

1. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Reactions

7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside → Sudachiin A	details
7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside → 3-Hydroxymethylglutaric acid	details

Showing metabocard for 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside (HMDB0037337)

MOL for HMDB0037337 (7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside)

3D MOL for HMDB0037337 (7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside)

3D SDF for HMDB0037337 (7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside)

3D-SDF for HMDB0037337 (7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside)

PDB for HMDB0037337 (7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside)

3D PDB for HMDB0037337 (7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside)

SMILES for HMDB0037337 (7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside)

INCHI for HMDB0037337 (7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside)

Structure for HMDB0037337 (7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside)

3D Structure for HMDB0037337 (7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions