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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:26:48 UTC

Update Date

2022-03-07 02:56:04 UTC

HMDB ID

HMDB0039088

Secondary Accession Numbers

HMDB39088

Metabolite Identification

Common Name

Sudachiin C

Description

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

Structure

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


  Mrv0541 05061310502D          

 47 50  0  0  0  0            999 V2000
   -0.3020    6.9020    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
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.8375    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    2.0625    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
   -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
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    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
    2.1434    3.7125    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
    2.8579    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
    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    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
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    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
    3.5724    3.7125    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
   -1.1270    5.4730    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
   -1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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
    1.4289    2.4750    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
 13  5  1  0  0  0  0
 13  7  2  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 16  8  2  0  0  0  0
 16 13  1  0  0  0  0
 17  7  1  0  0  0  0
 17 14  2  0  0  0  0
 18 10  1  0  0  0  0
 19  9  1  0  0  0  0
 20 15  1  0  0  0  0
 21 18  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 11  1  0  0  0  0
 31 12  2  0  0  0  0
 32 14  1  0  0  0  0
 33 15  2  0  0  0  0
 34 19  2  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 24  1  0  0  0  0
 39 30  1  0  0  0  0
 40  2  1  0  0  0  0
 40 17  1  0  0  0  0
 41  3  1  0  0  0  0
 41 26  1  0  0  0  0
 42  4  1  0  0  0  0
 42 27  1  0  0  0  0
 43 11  1  0  0  0  0
 43 12  1  0  0  0  0
 44 10  1  0  0  0  0
 44 19  1  0  0  0  0
 45 16  1  0  0  0  0
 45 25  1  0  0  0  0
 46 18  1  0  0  0  0
 46 29  1  0  0  0  0
 47 28  1  0  0  0  0
 47 29  1  0  0  0  0
M  END

HMDB0039088
     RDKit          3D
Sudachiin C
 81 84  0  0  0  0  0  0  0  0999 V2000
  -10.9442   -0.1617   -1.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6896   -1.3604   -0.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4041   -1.5638   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3799   -0.6257   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1181   -0.8474   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0090    0.0956   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1614    1.2849   -0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1174    2.1827   -1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2367    3.2654   -1.7359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8913    1.8173   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8033    2.6474   -0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113    3.8373   -1.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5885    2.3033   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434    3.1961   -0.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249    4.2417    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629    1.1129    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370    0.7595    1.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7872    0.0733    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192    0.8054    0.4263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1234    0.2659    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183    0.6504   -1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544    0.0562   -1.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0180    0.2528   -0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0133    1.0549    0.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643   -0.4583   -1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4426    0.0168   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6647    1.4570   -0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9862   -0.2027    1.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5792   -0.9086   -0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5849   -0.8449    0.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4646    0.1033    0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4697    1.2235    0.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354   -1.1828    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995   -1.4192    1.5542 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116   -2.0353    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944   -2.5071   -0.8994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027   -1.3141    0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0498   -1.3039    2.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447    0.2776    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535   -0.9541    1.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7030   -1.0727    2.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7802    0.6254    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8159   -0.1724    0.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9020   -2.0333    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9062   -2.9552    0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1756   -2.7342    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2057   -3.6609    0.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2553   -0.1207   -2.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0066   -0.1055   -1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6638    0.6770   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6154    0.2677   -1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1197    1.5599   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340    4.4776   -1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7751    4.2139    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4852    5.1897    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805    4.2358    0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -0.0418   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670    0.8060    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083    0.3321   -2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    1.7449   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2069   -1.5594   -0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5603   -0.2537   -2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4476    1.5867   -1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7145    1.9345   -0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073    2.0511    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0518   -1.1713    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1708   -1.9663   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9732   -0.8197   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2201   -0.0549    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9981   -1.5788   -0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6837   -2.1628    2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770   -2.9394    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121   -2.6322   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200   -1.8989    0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048   -2.1297    2.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2639   -2.0061    2.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582   -1.1080    3.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001   -0.2214    3.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9061   -2.2103    0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7306   -3.8845    1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1382   -3.4996    0.1541 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  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 20 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 16 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  2  0
 42 43  1  0
  5 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46  3  1  0
 43  6  1  0
 42 10  1  0
 37 18  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
 18 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 25 61  1  0
 25 62  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 31 69  1  0
 33 70  1  0
 34 71  1  0
 35 72  1  0
 36 73  1  0
 37 74  1  0
 38 75  1  0
 41 76  1  0
 41 77  1  0
 41 78  1  0
 44 79  1  0
 45 80  1  0
 47 81  1  0
M  END


  Mrv0541 05061310502D          

 47 50  0  0  0  0            999 V2000
   -0.3020    6.9020    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
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.8375    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    2.0625    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
   -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
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    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
    2.1434    3.7125    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
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    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    5.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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
    1.4289    2.4750    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
 13  5  1  0  0  0  0
 13  7  2  0  0  0  0
 14  6  1  0  0  0  0
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 17  7  1  0  0  0  0
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 19  9  1  0  0  0  0
 20 15  1  0  0  0  0
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 22 20  2  0  0  0  0
 23 21  1  0  0  0  0
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 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 11  1  0  0  0  0
 31 12  2  0  0  0  0
 32 14  1  0  0  0  0
 33 15  2  0  0  0  0
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 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 24  1  0  0  0  0
 39 30  1  0  0  0  0
 40  2  1  0  0  0  0
 40 17  1  0  0  0  0
 41  3  1  0  0  0  0
 41 26  1  0  0  0  0
 42  4  1  0  0  0  0
 42 27  1  0  0  0  0
 43 11  1  0  0  0  0
 43 12  1  0  0  0  0
 44 10  1  0  0  0  0
 44 19  1  0  0  0  0
 45 16  1  0  0  0  0
 45 25  1  0  0  0  0
 46 18  1  0  0  0  0
 46 29  1  0  0  0  0
 47 28  1  0  0  0  0
 47 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039088

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC3OC(COC(=O)CC(C)(O)COC=O)C(O)C(O)C3O)C(OC)=C2O1

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

> <INCHI_KEY>
CHERSZWRLITUDE-UHFFFAOYSA-N

> <FORMULA>
C30H34O17

> <MOLECULAR_WEIGHT>
666.5808

> <EXACT_MASS>
666.179599662

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
64.09603068658524

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl 4-(formyloxy)-3-hydroxy-3-methylbutanoate

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
-0.1308342273333314

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.761030766642874

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.058239465434978

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2388592062561354

> <JCHEM_POLAR_SURFACE_AREA>
246.4299999999999

> <JCHEM_REFRACTIVITY>
155.26270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4-oxochromen-7-yl]oxy}oxan-2-yl)methyl 4-(formyloxy)-3-hydroxy-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039088
     RDKit          3D
Sudachiin C
 81 84  0  0  0  0  0  0  0  0999 V2000
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 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      -0.564  12.884   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       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  14.630   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   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   9.240   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       4.001   6.930   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       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   4.620   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       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.001  16.170   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.104  10.216   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.667  13.860   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.667   4.620   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   40                                                            
CONECT    3   41                                                            
CONECT    4   42                                                            
CONECT    5    6   13                                                       
CONECT    6    5   14                                                       
CONECT    7   13   17                                                       
CONECT    8   15   16                                                       
CONECT    9   19   30                                                       
CONECT   10   18   44                                                       
CONECT   11   30   43                                                       
CONECT   12   31   43                                                       
CONECT   13    5    7   16                                                  
CONECT   14    6   17   32                                                  
CONECT   15    8   20   33                                                  
CONECT   16    8   13   45                                                  
CONECT   17    7   14   40                                                  
CONECT   18   10   21   46                                                  
CONECT   19    9   34   44                                                  
CONECT   20   15   22   25                                                  
CONECT   21   18   23   35                                                  
CONECT   22   20   26   36                                                  
CONECT   23   21   24   37                                                  
CONECT   24   23   29   38                                                  
CONECT   25   20   27   45                                                  
CONECT   26   22   28   41                                                  
CONECT   27   25   28   42                                                  
CONECT   28   26   27   47                                                  
CONECT   29   24   46   47                                                  
CONECT   30    1    9   11   39                                             
CONECT   31   12                                                            
CONECT   32   14                                                            
CONECT   33   15                                                            
CONECT   34   19                                                            
CONECT   35   21                                                            
CONECT   36   22                                                            
CONECT   37   23                                                            
CONECT   38   24                                                            
CONECT   39   30                                                            
CONECT   40    2   17                                                       
CONECT   41    3   26                                                       
CONECT   42    4   27                                                       
CONECT   43   11   12                                                       
CONECT   44   10   19                                                       
CONECT   45   16   25                                                       
CONECT   46   18   29                                                       
CONECT   47   28   29                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

COMPND    HMDB0039088
HETATM    1  C1  UNL     1     -10.944  -0.162  -1.568  1.00  0.00           C  
HETATM    2  O1  UNL     1     -10.690  -1.360  -0.857  1.00  0.00           O  
HETATM    3  C2  UNL     1      -9.404  -1.564  -0.378  1.00  0.00           C  
HETATM    4  C3  UNL     1      -8.380  -0.626  -0.582  1.00  0.00           C  
HETATM    5  C4  UNL     1      -7.118  -0.847  -0.100  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.009   0.096  -0.279  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.161   1.285  -0.953  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.117   2.183  -1.127  1.00  0.00           C  
HETATM    9  O2  UNL     1      -5.237   3.265  -1.736  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.891   1.817  -0.577  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.803   2.647  -0.700  1.00  0.00           C  
HETATM   12  O3  UNL     1      -3.011   3.837  -1.391  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.589   2.303  -0.164  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.543   3.196  -0.332  1.00  0.00           O  
HETATM   15  C11 UNL     1      -0.225   4.242   0.553  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.463   1.113   0.504  1.00  0.00           C  
HETATM   17  O5  UNL     1      -0.237   0.760   1.050  1.00  0.00           O  
HETATM   18  C13 UNL     1       0.787   0.073   0.349  1.00  0.00           C  
HETATM   19  O6  UNL     1       1.919   0.805   0.426  1.00  0.00           O  
HETATM   20  C14 UNL     1       3.123   0.266   0.132  1.00  0.00           C  
HETATM   21  C15 UNL     1       3.618   0.650  -1.272  1.00  0.00           C  
HETATM   22  O7  UNL     1       4.854   0.056  -1.502  1.00  0.00           O  
HETATM   23  C16 UNL     1       6.018   0.253  -0.795  1.00  0.00           C  
HETATM   24  O8  UNL     1       6.013   1.055   0.172  1.00  0.00           O  
HETATM   25  C17 UNL     1       7.264  -0.458  -1.147  1.00  0.00           C  
HETATM   26  C18 UNL     1       8.443   0.017  -0.267  1.00  0.00           C  
HETATM   27  C19 UNL     1       8.665   1.457  -0.526  1.00  0.00           C  
HETATM   28  O9  UNL     1       7.986  -0.203   1.058  1.00  0.00           O  
HETATM   29  C20 UNL     1       9.579  -0.909  -0.487  1.00  0.00           C  
HETATM   30  O10 UNL     1      10.585  -0.845   0.430  1.00  0.00           O  
HETATM   31  C21 UNL     1      11.465   0.103   0.809  1.00  0.00           C  
HETATM   32  O11 UNL     1      11.470   1.223   0.273  1.00  0.00           O  
HETATM   33  C22 UNL     1       3.335  -1.183   0.388  1.00  0.00           C  
HETATM   34  O12 UNL     1       4.099  -1.419   1.554  1.00  0.00           O  
HETATM   35  C23 UNL     1       2.112  -2.035   0.379  1.00  0.00           C  
HETATM   36  O13 UNL     1       1.794  -2.507  -0.899  1.00  0.00           O  
HETATM   37  C24 UNL     1       0.903  -1.314   0.937  1.00  0.00           C  
HETATM   38  O14 UNL     1       1.050  -1.304   2.318  1.00  0.00           O  
HETATM   39  C25 UNL     1      -2.545   0.278   0.632  1.00  0.00           C  
HETATM   40  O15 UNL     1      -2.453  -0.954   1.311  1.00  0.00           O  
HETATM   41  C26 UNL     1      -2.703  -1.073   2.694  1.00  0.00           C  
HETATM   42  C27 UNL     1      -3.780   0.625   0.088  1.00  0.00           C  
HETATM   43  O16 UNL     1      -4.816  -0.172   0.210  1.00  0.00           O  
HETATM   44  C28 UNL     1      -6.902  -2.033   0.593  1.00  0.00           C  
HETATM   45  C29 UNL     1      -7.906  -2.955   0.794  1.00  0.00           C  
HETATM   46  C30 UNL     1      -9.176  -2.734   0.311  1.00  0.00           C  
HETATM   47  O17 UNL     1     -10.206  -3.661   0.507  1.00  0.00           O  
HETATM   48  H1  UNL     1     -10.255  -0.121  -2.435  1.00  0.00           H  
HETATM   49  H2  UNL     1     -12.007  -0.105  -1.872  1.00  0.00           H  
HETATM   50  H3  UNL     1     -10.664   0.677  -0.887  1.00  0.00           H  
HETATM   51  H4  UNL     1      -8.615   0.268  -1.128  1.00  0.00           H  
HETATM   52  H5  UNL     1      -7.120   1.560  -1.378  1.00  0.00           H  
HETATM   53  H6  UNL     1      -2.234   4.478  -1.504  1.00  0.00           H  
HETATM   54  H7  UNL     1      -0.775   4.214   1.492  1.00  0.00           H  
HETATM   55  H8  UNL     1      -0.485   5.190   0.022  1.00  0.00           H  
HETATM   56  H9  UNL     1       0.881   4.236   0.683  1.00  0.00           H  
HETATM   57  H10 UNL     1       0.428  -0.042  -0.690  1.00  0.00           H  
HETATM   58  H11 UNL     1       3.867   0.806   0.811  1.00  0.00           H  
HETATM   59  H12 UNL     1       2.908   0.332  -2.039  1.00  0.00           H  
HETATM   60  H13 UNL     1       3.747   1.745  -1.251  1.00  0.00           H  
HETATM   61  H14 UNL     1       7.207  -1.559  -0.998  1.00  0.00           H  
HETATM   62  H15 UNL     1       7.560  -0.254  -2.188  1.00  0.00           H  
HETATM   63  H16 UNL     1       9.448   1.587  -1.327  1.00  0.00           H  
HETATM   64  H17 UNL     1       7.714   1.934  -0.931  1.00  0.00           H  
HETATM   65  H18 UNL     1       8.907   2.051   0.365  1.00  0.00           H  
HETATM   66  H19 UNL     1       8.052  -1.171   1.232  1.00  0.00           H  
HETATM   67  H20 UNL     1       9.171  -1.966  -0.497  1.00  0.00           H  
HETATM   68  H21 UNL     1       9.973  -0.820  -1.559  1.00  0.00           H  
HETATM   69  H22 UNL     1      12.220  -0.055   1.605  1.00  0.00           H  
HETATM   70  H23 UNL     1       3.998  -1.579  -0.439  1.00  0.00           H  
HETATM   71  H24 UNL     1       3.684  -2.163   2.089  1.00  0.00           H  
HETATM   72  H25 UNL     1       2.277  -2.939   1.001  1.00  0.00           H  
HETATM   73  H26 UNL     1       0.812  -2.632  -0.916  1.00  0.00           H  
HETATM   74  H27 UNL     1       0.020  -1.899   0.609  1.00  0.00           H  
HETATM   75  H28 UNL     1       0.605  -2.130   2.646  1.00  0.00           H  
HETATM   76  H29 UNL     1      -3.264  -2.006   2.937  1.00  0.00           H  
HETATM   77  H30 UNL     1      -1.758  -1.108   3.251  1.00  0.00           H  
HETATM   78  H31 UNL     1      -3.300  -0.221   3.069  1.00  0.00           H  
HETATM   79  H32 UNL     1      -5.906  -2.210   0.975  1.00  0.00           H  
HETATM   80  H33 UNL     1      -7.731  -3.885   1.339  1.00  0.00           H  
HETATM   81  H34 UNL     1     -11.138  -3.500   0.154  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3
CONECT    3    4    4   46
CONECT    4    5   51
CONECT    5    6   44   44
CONECT    6    7    7   43
CONECT    7    8   52
CONECT    8    9    9   10
CONECT   10   11   11   42
CONECT   11   12   13
CONECT   12   53
CONECT   13   14   16   16
CONECT   14   15
CONECT   15   54   55   56
CONECT   16   17   39
CONECT   17   18
CONECT   18   19   37   57
CONECT   19   20
CONECT   20   21   33   58
CONECT   21   22   59   60
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   61   62
CONECT   26   27   28   29
CONECT   27   63   64   65
CONECT   28   66
CONECT   29   30   67   68
CONECT   30   31
CONECT   31   32   32   69
CONECT   33   34   35   70
CONECT   34   71
CONECT   35   36   37   72
CONECT   36   73
CONECT   37   38   74
CONECT   38   75
CONECT   39   40   42   42
CONECT   40   41
CONECT   41   76   77   78
CONECT   42   43
CONECT   44   45   79
CONECT   45   46   46   80
CONECT   46   47
CONECT   47   81
END

HMDB0039088
     RDKit          3D
Sudachiin C
 81 84  0  0  0  0  0  0  0  0999 V2000
  -10.9442   -0.1617   -1.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6896   -1.3604   -0.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4041   -1.5638   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3799   -0.6257   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1181   -0.8474   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0090    0.0956   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1614    1.2849   -0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1174    2.1827   -1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2367    3.2654   -1.7359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8913    1.8173   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8033    2.6474   -0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113    3.8373   -1.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5885    2.3033   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434    3.1961   -0.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249    4.2417    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629    1.1129    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370    0.7595    1.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7872    0.0733    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192    0.8054    0.4263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1234    0.2659    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183    0.6504   -1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544    0.0562   -1.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0180    0.2528   -0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0133    1.0549    0.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643   -0.4583   -1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4426    0.0168   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6647    1.4570   -0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9862   -0.2027    1.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5792   -0.9086   -0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5849   -0.8449    0.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4646    0.1033    0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4697    1.2235    0.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354   -1.1828    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995   -1.4192    1.5542 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116   -2.0353    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944   -2.5071   -0.8994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027   -1.3141    0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0498   -1.3039    2.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447    0.2776    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535   -0.9541    1.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7030   -1.0727    2.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7802    0.6254    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8159   -0.1724    0.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9020   -2.0333    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9062   -2.9552    0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1756   -2.7342    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2057   -3.6609    0.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2553   -0.1207   -2.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0066   -0.1055   -1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6638    0.6770   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6154    0.2677   -1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1197    1.5599   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340    4.4776   -1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7751    4.2139    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4852    5.1897    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805    4.2358    0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -0.0418   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670    0.8060    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083    0.3321   -2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    1.7449   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2069   -1.5594   -0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5603   -0.2537   -2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4476    1.5867   -1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7145    1.9345   -0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073    2.0511    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0518   -1.1713    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1708   -1.9663   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9732   -0.8197   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2201   -0.0549    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9981   -1.5788   -0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6837   -2.1628    2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770   -2.9394    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121   -2.6322   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200   -1.8989    0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048   -2.1297    2.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2639   -2.0061    2.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582   -1.1080    3.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001   -0.2214    3.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9061   -2.2103    0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7306   -3.8845    1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1382   -3.4996    0.1541 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  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 20 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 16 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  2  0
 42 43  1  0
  5 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46  3  1  0
 43  6  1  0
 42 10  1  0
 37 18  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
 18 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 25 61  1  0
 25 62  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 31 69  1  0
 33 70  1  0
 34 71  1  0
 35 72  1  0
 36 73  1  0
 37 74  1  0
 38 75  1  0
 41 76  1  0
 41 77  1  0
 41 78  1  0
 44 79  1  0
 45 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-[6''-(3-hydroxy-3-methylglutaryl)glucoside]	HMDB
(3,4,5-Trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl 4-(formyloxy)-3-hydroxy-3-methylbutanoic acid	Generator

Chemical Formula

C₃₀H₃₄O₁₇

Average Molecular Weight

666.5808

Monoisotopic Molecular Weight

666.179599662

IUPAC Name

(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl 4-(formyloxy)-3-hydroxy-3-methylbutanoate

Traditional Name

(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4-oxochromen-7-yl]oxy}oxan-2-yl)methyl 4-(formyloxy)-3-hydroxy-3-methylbutanoate

CAS Registry Number

101339-35-9

SMILES

COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC3OC(COC(=O)CC(C)(O)COC=O)C(O)C(O)C3O)C(OC)=C2O1

InChI Identifier

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

InChI Key

CHERSZWRLITUDE-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
8-methoxyflavonoid-skeleton
3p-methoxyflavonoid-skeleton
Saccharolipid
6-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Methoxybenzene
Anisole
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Alkyl aryl ether
Pyranone
Phenol
Fatty acyl
Monosaccharide
Benzenoid
Pyran
Oxane
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Ether
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039088)
Cytoplasm (HMDB: HMDB0039088)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039088)

Source

Exogenous

Food

Food (HMDB: HMDB0039088)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0039088)

Not Available

Nutrient (HMDB: HMDB0039088)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	144 - 146 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	151.8 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.32 g/L	ALOGPS
logP	1.24	ALOGPS
logP	-0.13	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	9.06	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	246.43 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	155.26 m³·mol⁻¹	ChemAxon
Polarizability	64.1 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]+	249.663	31661259
DarkChem	[M-H]-	243.093	31661259
DeepCCS	[M+H]+	239.084	30932474
DeepCCS	[M-H]-	236.953	30932474
DeepCCS	[M-2H]-	270.192	30932474
DeepCCS	[M+Na]+	244.88	30932474
AllCCS	[M+H]+	242.3	32859911
AllCCS	[M+H-H2O]+	241.5	32859911
AllCCS	[M+NH4]+	243.1	32859911
AllCCS	[M+Na]+	243.3	32859911
AllCCS	[M-H]-	244.7	32859911
AllCCS	[M+Na-2H]-	248.0	32859911
AllCCS	[M+HCOO]-	251.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sudachiin C	COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC3OC(COC(=O)CC(C)(O)COC=O)C(O)C(O)C3O)C(OC)=C2O1	6515.9	Standard polar	33892256
Sudachiin C	COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC3OC(COC(=O)CC(C)(O)COC=O)C(O)C(O)C3O)C(OC)=C2O1	4578.4	Standard non polar	33892256
Sudachiin C	COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC3OC(COC(=O)CC(C)(O)COC=O)C(O)C(O)C3O)C(OC)=C2O1	5432.0	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 - Sudachiin C GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-4131319000-b62d8c9992b75ed93f2a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin C GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin C GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin C GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin C GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin C GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin C GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin C GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin C GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin C GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin C GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin C GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin C GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin C GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin C GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin C GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin C GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin C GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin C GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin C GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin C GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin C GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin C GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin C GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin C GC-MS (TMS_3_3) - 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 - Sudachiin C 10V, Positive-QTOF	splash10-03dj-0408029000-3742f09842e74b2f40e3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachiin C 20V, Positive-QTOF	splash10-03di-2309000000-746709f3f4ebf309f0e1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachiin C 40V, Positive-QTOF	splash10-03dj-0219001000-d394564f88a569fa8782	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachiin C 10V, Negative-QTOF	splash10-0hfx-1902002000-b22b602f195631d18b61	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachiin C 20V, Negative-QTOF	splash10-06r6-2907011000-f9441090296c68c84494	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachiin C 40V, Negative-QTOF	splash10-052f-2519000000-9396e3ececd842c56e87	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachiin C 10V, Positive-QTOF	splash10-014i-0000009000-bc98793c03f31e725a64	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachiin C 20V, Positive-QTOF	splash10-014i-0000009000-bc98793c03f31e725a64	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachiin C 40V, Positive-QTOF	splash10-014i-0410097000-a143f09311a4b5eded9a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachiin C 10V, Negative-QTOF	splash10-014i-0000009000-64e48093b0aecd888e4f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachiin C 20V, Negative-QTOF	splash10-014i-0000009000-5e2e89b77a6b1d03c2c8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachiin C 40V, Negative-QTOF	splash10-014r-0920254000-c7f22b5cc98bdb92d252	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018590

KNApSAcK ID

C00004446

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

131752543

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1874091

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 Sudachiin C (HMDB0039088)

MOL for HMDB0039088 (Sudachiin C)

3D MOL for HMDB0039088 (Sudachiin C)

3D SDF for HMDB0039088 (Sudachiin C)

3D-SDF for HMDB0039088 (Sudachiin C)

PDB for HMDB0039088 (Sudachiin C)

3D PDB for HMDB0039088 (Sudachiin C)

SMILES for HMDB0039088 (Sudachiin C)

INCHI for HMDB0039088 (Sudachiin C)

Structure for HMDB0039088 (Sudachiin C)

3D Structure for HMDB0039088 (Sudachiin C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra