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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:26:44 UTC

Update Date

2022-03-07 02:56:04 UTC

HMDB ID

HMDB0039087

Secondary Accession Numbers

HMDB39087

Metabolite Identification

Common Name

Sudachiin B

Description

Sudachiin B 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. Sudachiin B has been detected, but not quantified in, citrus. This could make sudachiin b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Sudachiin B.

Structure

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


  Mrv0541 05061310502D          

 47 50  0  0  0  0            999 V2000
   -6.7322    8.1395    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    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
   -6.4302    7.0125    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
   -7.8592    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    9.0750    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
   -6.4302    6.1875    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
    1.4289    0.8250    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
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    9.9000    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
   -7.1447    5.7750    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
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572    6.7105    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
   -7.8592    8.6625    0.0000 O   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
   -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
  6  5  2  0  0  0  0
 13  5  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  6  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 15  2  0  0  0  0
 18 10  1  0  0  0  0
 19  9  1  0  0  0  0
 20 14  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
 26 20  1  0  0  0  0
 27 22  1  0  0  0  0
 27 25  2  0  0  0  0
 28 25  1  0  0  0  0
 28 26  2  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  2  0  0  0  0
 33 19  2  0  0  0  0
 34 21  1  0  0  0  0
 35 22  1  0  0  0  0
 36 23  1  0  0  0  0
 37 24  1  0  0  0  0
 38 25  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 27  1  0  0  0  0
 42  4  1  0  0  0  0
 42 28  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 26  1  0  0  0  0
 46 15  1  0  0  0  0
 46 29  1  0  0  0  0
 47 18  1  0  0  0  0
 47 29  1  0  0  0  0
M  END

HMDB0039087
     RDKit          3D
Sudachiin B
 81 84  0  0  0  0  0  0  0  0999 V2000
    1.8857    0.8776    2.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965    0.1387    1.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446   -0.2577    0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833    0.0209   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130   -0.3831   -1.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5592   -0.0622   -1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965   -0.4273   -3.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2958   -0.0765   -3.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7288   -0.3953   -4.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0941    0.6319   -2.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3909    1.0049   -2.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9789    0.7126   -4.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1188    1.7171   -1.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4141    2.0957   -2.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7443    3.3075   -2.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6168    2.0525   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3970    2.7701    0.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3405    1.6776   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7893    1.9907    0.8821 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1012    3.2037    1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5857    0.9730   -1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562    0.6060   -0.9755 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208   -1.1001   -2.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352   -1.4239   -1.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553   -0.9987   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799   -1.2828    0.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244   -2.0252   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7269   -1.2643   -0.5691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8412   -1.4182    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0645   -0.7974   -0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1818   -1.0213    0.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4579   -0.6104   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6308    0.0043   -1.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5482   -0.9055    0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9484    0.3010    1.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4151    1.4123    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0333   -0.0068    2.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7854    0.8379    2.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7287    1.1542    1.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5304    1.6704    2.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4693    1.8228    3.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997   -2.7545    0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0833   -2.7413    2.1082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2330   -3.8032    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3678   -4.9548    0.9947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8420   -3.2152    0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240   -2.8564    1.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7364    0.2651    3.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    1.7759    2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.2893    3.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693    0.5900    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3953   -0.9740   -3.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7123    0.2510   -4.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9728    3.6732   -3.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9250    4.0615   -1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6780    3.2035   -3.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9672    2.9917    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155    3.0021    1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1991    3.9289    0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306    3.6981    2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822   -1.4469   -3.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872   -1.9975   -2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583   -2.4777   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7397   -0.7272    1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1596   -1.1842   -1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8579    0.2891   -0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2919   -1.7238    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4492   -1.2713    0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8419    2.2243    1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2069    1.0251    0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4101    0.0344    3.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7397    1.9054    1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2473   -2.9883    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6154   -2.0407    2.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3041   -3.9984   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6364   -4.7200    1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153   -3.9889    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154   -3.4822    2.3441 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
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 29 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 25  3  1  0
 46 27  1  0
 22  6  1  0
 21 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
 17 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 23 61  1  0
 24 62  1  0
 27 63  1  0
 29 64  1  0
 30 65  1  0
 30 66  1  0
 34 67  1  0
 34 68  1  0
 36 69  1  0
 36 70  1  0
 36 71  1  0
 37 72  1  0
 38 73  1  0
 38 74  1  0
 40 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 05061310502D          

 47 50  0  0  0  0            999 V2000
   -6.7322    8.1395    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    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
   -6.4302    7.0125    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
   -7.8592    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    9.0750    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
   -6.4302    6.1875    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
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   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   -7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1447    5.7750    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
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572    6.7105    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
   -7.8592    8.6625    0.0000 O   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
   -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
  6  5  2  0  0  0  0
 13  5  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  6  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 15  2  0  0  0  0
 18 10  1  0  0  0  0
 19  9  1  0  0  0  0
 20 14  1  0  0  0  0
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 22 20  2  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 26 20  1  0  0  0  0
 27 22  1  0  0  0  0
 27 25  2  0  0  0  0
 28 25  1  0  0  0  0
 28 26  2  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  2  0  0  0  0
 33 19  2  0  0  0  0
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 35 22  1  0  0  0  0
 36 23  1  0  0  0  0
 37 24  1  0  0  0  0
 38 25  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 27  1  0  0  0  0
 42  4  1  0  0  0  0
 42 28  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 26  1  0  0  0  0
 46 15  1  0  0  0  0
 46 29  1  0  0  0  0
 47 18  1  0  0  0  0
 47 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039087

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
PXSCZWOHLUQPMV-UHFFFAOYSA-N

> <FORMULA>
C30H34O17

> <MOLECULAR_WEIGHT>
666.5808

> <EXACT_MASS>
666.179599662

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
64.31387032747676

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-(formyloxy)-3-hydroxy-3-methylbutanoate

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
-0.1308342273333314

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.357752991750408

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.629051963920841

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2388592062561354

> <JCHEM_POLAR_SURFACE_AREA>
246.4299999999999

> <JCHEM_REFRACTIVITY>
155.2627

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-(formyloxy)-3-hydroxy-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039087
     RDKit          3D
Sudachiin B
 81 84  0  0  0  0  0  0  0  0999 V2000
    1.8857    0.8776    2.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5446   -0.2577    0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833    0.0209   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130   -0.3831   -1.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9965   -0.4273   -3.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2958   -0.0765   -3.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7288   -0.3953   -4.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3909    1.0049   -2.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9789    0.7126   -4.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3208   -1.1001   -2.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352   -1.4239   -1.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553   -0.9987   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8412   -1.4182    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7240   -2.8564    1.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3450    1.7759    2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6780    3.2035   -3.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9672    2.9917    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155    3.0021    1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1991    3.9289    0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306    3.6981    2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822   -1.4469   -3.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872   -1.9975   -2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7397   -0.7272    1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8579    0.2891   -0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5 23  2  0
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 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     -12.567  15.194   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       5.335   0.000   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     -12.003  13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -14.671  14.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -16.004  16.940   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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668   3.850   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      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.003  11.550   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334   2.310   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     -13.337  13.860   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -16.004  18.480   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     -13.337  10.780   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -8.002  10.780   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -14.107  12.526   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     -14.671  16.170   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -10.669  10.780   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      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -9.336   6.930   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   15                                                       
CONECT    7   13   17                                                       
CONECT    8   14   16                                                       
CONECT    9   19   30                                                       
CONECT   10   18   44                                                       
CONECT   11   30   43                                                       
CONECT   12   31   43                                                       
CONECT   13    5    7   16                                                  
CONECT   14    8   20   32                                                  
CONECT   15    6   17   46                                                  
CONECT   16    8   13   45                                                  
CONECT   17    7   15   40                                                  
CONECT   18   10   21   47                                                  
CONECT   19    9   33   44                                                  
CONECT   20   14   22   26                                                  
CONECT   21   18   23   34                                                  
CONECT   22   20   27   35                                                  
CONECT   23   21   24   36                                                  
CONECT   24   23   29   37                                                  
CONECT   25   27   28   38                                                  
CONECT   26   20   28   45                                                  
CONECT   27   22   25   41                                                  
CONECT   28   25   26   42                                                  
CONECT   29   24   46   47                                                  
CONECT   30    1    9   11   39                                             
CONECT   31   12                                                            
CONECT   32   14                                                            
CONECT   33   19                                                            
CONECT   34   21                                                            
CONECT   35   22                                                            
CONECT   36   23                                                            
CONECT   37   24                                                            
CONECT   38   25                                                            
CONECT   39   30                                                            
CONECT   40    2   17                                                       
CONECT   41    3   27                                                       
CONECT   42    4   28                                                       
CONECT   43   11   12                                                       
CONECT   44   10   19                                                       
CONECT   45   16   26                                                       
CONECT   46   15   29                                                       
CONECT   47   18   29                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

COMPND    HMDB0039087
HETATM    1  C1  UNL     1       1.886   0.878   2.623  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.097   0.139   1.713  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.545  -0.258   0.465  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.783   0.021  -0.030  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.213  -0.383  -1.277  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.559  -0.062  -1.773  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.996  -0.427  -3.004  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.296  -0.076  -3.387  1.00  0.00           C  
HETATM    9  O2  UNL     1       6.729  -0.395  -4.510  1.00  0.00           O  
HETATM   10  C8  UNL     1       7.094   0.632  -2.497  1.00  0.00           C  
HETATM   11  C9  UNL     1       8.391   1.005  -2.824  1.00  0.00           C  
HETATM   12  O3  UNL     1       8.979   0.713  -4.025  1.00  0.00           O  
HETATM   13  C10 UNL     1       9.119   1.717  -1.856  1.00  0.00           C  
HETATM   14  O4  UNL     1      10.414   2.096  -2.164  1.00  0.00           O  
HETATM   15  C11 UNL     1      10.744   3.307  -2.783  1.00  0.00           C  
HETATM   16  C12 UNL     1       8.617   2.052  -0.634  1.00  0.00           C  
HETATM   17  O5  UNL     1       9.397   2.770   0.301  1.00  0.00           O  
HETATM   18  C13 UNL     1       7.340   1.678  -0.333  1.00  0.00           C  
HETATM   19  O6  UNL     1       6.789   1.991   0.882  1.00  0.00           O  
HETATM   20  C14 UNL     1       6.101   3.204   1.134  1.00  0.00           C  
HETATM   21  C15 UNL     1       6.586   0.973  -1.258  1.00  0.00           C  
HETATM   22  O7  UNL     1       5.356   0.606  -0.975  1.00  0.00           O  
HETATM   23  C16 UNL     1       2.321  -1.100  -2.028  1.00  0.00           C  
HETATM   24  C17 UNL     1       1.035  -1.424  -1.589  1.00  0.00           C  
HETATM   25  C18 UNL     1       0.655  -0.999  -0.340  1.00  0.00           C  
HETATM   26  O8  UNL     1      -0.580  -1.283   0.149  1.00  0.00           O  
HETATM   27  C19 UNL     1      -1.624  -2.025  -0.406  1.00  0.00           C  
HETATM   28  O9  UNL     1      -2.727  -1.264  -0.569  1.00  0.00           O  
HETATM   29  C20 UNL     1      -3.841  -1.418   0.155  1.00  0.00           C  
HETATM   30  C21 UNL     1      -5.065  -0.797  -0.561  1.00  0.00           C  
HETATM   31  O10 UNL     1      -6.182  -1.021   0.256  1.00  0.00           O  
HETATM   32  C22 UNL     1      -7.458  -0.610  -0.063  1.00  0.00           C  
HETATM   33  O11 UNL     1      -7.631   0.004  -1.147  1.00  0.00           O  
HETATM   34  C23 UNL     1      -8.548  -0.906   0.864  1.00  0.00           C  
HETATM   35  C24 UNL     1      -8.948   0.301   1.657  1.00  0.00           C  
HETATM   36  C25 UNL     1      -9.415   1.412   0.751  1.00  0.00           C  
HETATM   37  O12 UNL     1     -10.033  -0.007   2.513  1.00  0.00           O  
HETATM   38  C26 UNL     1      -7.785   0.838   2.485  1.00  0.00           C  
HETATM   39  O13 UNL     1      -6.729   1.154   1.604  1.00  0.00           O  
HETATM   40  C27 UNL     1      -5.530   1.670   2.121  1.00  0.00           C  
HETATM   41  O14 UNL     1      -5.469   1.823   3.365  1.00  0.00           O  
HETATM   42  C28 UNL     1      -4.200  -2.755   0.715  1.00  0.00           C  
HETATM   43  O15 UNL     1      -4.083  -2.741   2.108  1.00  0.00           O  
HETATM   44  C29 UNL     1      -3.233  -3.803   0.228  1.00  0.00           C  
HETATM   45  O16 UNL     1      -3.368  -4.955   0.995  1.00  0.00           O  
HETATM   46  C30 UNL     1      -1.842  -3.215   0.522  1.00  0.00           C  
HETATM   47  O17 UNL     1      -1.724  -2.856   1.859  1.00  0.00           O  
HETATM   48  H1  UNL     1       2.736   0.265   3.037  1.00  0.00           H  
HETATM   49  H2  UNL     1       2.345   1.776   2.136  1.00  0.00           H  
HETATM   50  H3  UNL     1       1.255   1.289   3.436  1.00  0.00           H  
HETATM   51  H4  UNL     1       3.469   0.590   0.587  1.00  0.00           H  
HETATM   52  H5  UNL     1       4.395  -0.974  -3.701  1.00  0.00           H  
HETATM   53  H6  UNL     1       8.712   0.251  -4.825  1.00  0.00           H  
HETATM   54  H7  UNL     1       9.973   3.673  -3.501  1.00  0.00           H  
HETATM   55  H8  UNL     1      10.925   4.061  -1.963  1.00  0.00           H  
HETATM   56  H9  UNL     1      11.678   3.203  -3.409  1.00  0.00           H  
HETATM   57  H10 UNL     1       8.967   2.992   1.199  1.00  0.00           H  
HETATM   58  H11 UNL     1       5.015   3.002   1.235  1.00  0.00           H  
HETATM   59  H12 UNL     1       6.199   3.929   0.297  1.00  0.00           H  
HETATM   60  H13 UNL     1       6.431   3.698   2.071  1.00  0.00           H  
HETATM   61  H14 UNL     1       2.582  -1.447  -3.006  1.00  0.00           H  
HETATM   62  H15 UNL     1       0.387  -1.997  -2.256  1.00  0.00           H  
HETATM   63  H16 UNL     1      -1.258  -2.478  -1.366  1.00  0.00           H  
HETATM   64  H17 UNL     1      -3.740  -0.727   1.058  1.00  0.00           H  
HETATM   65  H18 UNL     1      -5.160  -1.184  -1.583  1.00  0.00           H  
HETATM   66  H19 UNL     1      -4.858   0.289  -0.595  1.00  0.00           H  
HETATM   67  H20 UNL     1      -8.292  -1.724   1.567  1.00  0.00           H  
HETATM   68  H21 UNL     1      -9.449  -1.271   0.311  1.00  0.00           H  
HETATM   69  H22 UNL     1      -9.842   2.224   1.385  1.00  0.00           H  
HETATM   70  H23 UNL     1     -10.207   1.025   0.063  1.00  0.00           H  
HETATM   71  H24 UNL     1      -8.635   1.855   0.130  1.00  0.00           H  
HETATM   72  H25 UNL     1     -10.320  -0.947   2.332  1.00  0.00           H  
HETATM   73  H26 UNL     1      -8.153   1.704   3.072  1.00  0.00           H  
HETATM   74  H27 UNL     1      -7.410   0.034   3.184  1.00  0.00           H  
HETATM   75  H28 UNL     1      -4.740   1.905   1.439  1.00  0.00           H  
HETATM   76  H29 UNL     1      -5.247  -2.988   0.408  1.00  0.00           H  
HETATM   77  H30 UNL     1      -4.615  -2.041   2.542  1.00  0.00           H  
HETATM   78  H31 UNL     1      -3.304  -3.998  -0.852  1.00  0.00           H  
HETATM   79  H32 UNL     1      -3.636  -4.720   1.917  1.00  0.00           H  
HETATM   80  H33 UNL     1      -1.115  -3.989   0.295  1.00  0.00           H  
HETATM   81  H34 UNL     1      -1.115  -3.482   2.344  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   51
CONECT    5    6   23   23
CONECT    6    7    7   22
CONECT    7    8   52
CONECT    8    9    9   10
CONECT   10   11   11   21
CONECT   11   12   13
CONECT   12   53
CONECT   13   14   16   16
CONECT   14   15
CONECT   15   54   55   56
CONECT   16   17   18
CONECT   17   57
CONECT   18   19   21   21
CONECT   19   20
CONECT   20   58   59   60
CONECT   21   22
CONECT   23   24   61
CONECT   24   25   25   62
CONECT   25   26
CONECT   26   27
CONECT   27   28   46   63
CONECT   28   29
CONECT   29   30   42   64
CONECT   30   31   65   66
CONECT   31   32
CONECT   32   33   33   34
CONECT   34   35   67   68
CONECT   35   36   37   38
CONECT   36   69   70   71
CONECT   37   72
CONECT   38   39   73   74
CONECT   39   40
CONECT   40   41   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

HMDB0039087
     RDKit          3D
Sudachiin B
 81 84  0  0  0  0  0  0  0  0999 V2000
    1.8857    0.8776    2.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965    0.1387    1.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446   -0.2577    0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833    0.0209   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130   -0.3831   -1.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5592   -0.0622   -1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965   -0.4273   -3.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2958   -0.0765   -3.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7288   -0.3953   -4.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0941    0.6319   -2.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3909    1.0049   -2.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9789    0.7126   -4.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1188    1.7171   -1.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4141    2.0957   -2.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7443    3.3075   -2.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6168    2.0525   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3970    2.7701    0.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3405    1.6776   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7893    1.9907    0.8821 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1012    3.2037    1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5857    0.9730   -1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562    0.6060   -0.9755 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208   -1.1001   -2.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352   -1.4239   -1.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553   -0.9987   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799   -1.2828    0.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244   -2.0252   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7269   -1.2643   -0.5691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8412   -1.4182    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0645   -0.7974   -0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1818   -1.0213    0.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4579   -0.6104   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6308    0.0043   -1.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5482   -0.9055    0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9484    0.3010    1.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4151    1.4123    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0333   -0.0068    2.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7854    0.8379    2.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7287    1.1542    1.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5304    1.6704    2.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4693    1.8228    3.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997   -2.7545    0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0833   -2.7413    2.1082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2330   -3.8032    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3678   -4.9548    0.9947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8420   -3.2152    0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240   -2.8564    1.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7364    0.2651    3.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    1.7759    2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.2893    3.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693    0.5900    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3953   -0.9740   -3.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7123    0.2510   -4.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9728    3.6732   -3.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9250    4.0615   -1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6780    3.2035   -3.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9672    2.9917    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155    3.0021    1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1991    3.9289    0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306    3.6981    2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822   -1.4469   -3.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872   -1.9975   -2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583   -2.4777   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7397   -0.7272    1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1596   -1.1842   -1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8579    0.2891   -0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2919   -1.7238    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4492   -1.2713    0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8419    2.2243    1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2069    1.0251    0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6346    1.8549    0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3202   -0.9471    2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1529    1.7037    3.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4101    0.0344    3.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7397    1.9054    1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2473   -2.9883    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6154   -2.0407    2.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3041   -3.9984   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6364   -4.7200    1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153   -3.9889    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154   -3.4822    2.3441 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
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 29 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 25  3  1  0
 46 27  1  0
 22  6  1  0
 21 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
 17 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 23 61  1  0
 24 62  1  0
 27 63  1  0
 29 64  1  0
 30 65  1  0
 30 66  1  0
 34 67  1  0
 34 68  1  0
 36 69  1  0
 36 70  1  0
 36 71  1  0
 37 72  1  0
 38 73  1  0
 38 74  1  0
 40 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 4'-[6''-(3-hydroxy-3-methylglutaryl)glucoside]	HMDB
{6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-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

{6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-(formyloxy)-3-hydroxy-3-methylbutanoate

Traditional Name

{6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-(formyloxy)-3-hydroxy-3-methylbutanoate

CAS Registry Number

98891-96-4

SMILES

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

InChI Identifier

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

InChI Key

PXSCZWOHLUQPMV-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
Saccharolipid
Flavone
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Chromone
1-benzopyran
Benzopyran
Phenoxy compound
Methoxybenzene
Anisole
Phenol ether
Fatty acid ester
Alkyl aryl ether
Pyranone
Oxane
Dicarboxylic acid or derivatives
Benzenoid
Monosaccharide
Fatty acyl
Monocyclic benzene moiety
Pyran
Heteroaromatic compound
Vinylogous acid
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Ether
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
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: HMDB0039087)
Cytoplasm (HMDB: HMDB0039087)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039087)

Source

Exogenous

Food

Food (HMDB: HMDB0039087)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0039087)

Not Available

Nutrient (HMDB: HMDB0039087)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	190 - 192 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	99.5 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	0.29 g/L	ALOGPS
logP	1.32	ALOGPS
logP	-0.13	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	6.63	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	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	64.31 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]+	250.457	31661259
DarkChem	[M-H]-	241.923	31661259
DeepCCS	[M+H]+	235.388	30932474
DeepCCS	[M-H]-	233.563	30932474
DeepCCS	[M-2H]-	266.805	30932474
DeepCCS	[M+Na]+	241.106	30932474
AllCCS	[M+H]+	241.9	32859911
AllCCS	[M+H-H2O]+	241.1	32859911
AllCCS	[M+NH4]+	242.6	32859911
AllCCS	[M+Na]+	242.8	32859911
AllCCS	[M-H]-	244.4	32859911
AllCCS	[M+Na-2H]-	247.8	32859911
AllCCS	[M+HCOO]-	251.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sudachiin B	COC1=C(OC2OC(COC(=O)CC(C)(O)COC=O)C(O)C(O)C2O)C=CC(=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1	6505.0	Standard polar	33892256
Sudachiin B	COC1=C(OC2OC(COC(=O)CC(C)(O)COC=O)C(O)C(O)C2O)C=CC(=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1	4665.2	Standard non polar	33892256
Sudachiin B	COC1=C(OC2OC(COC(=O)CC(C)(O)COC=O)C(O)C(O)C2O)C=CC(=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1	5442.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-5342319000-b00df23329d654fb1470	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin B GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin B GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin B GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin B GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin B GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin B GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin B GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin B GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin B GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin B GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin B GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin B GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin B GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin B GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin B GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin B GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin B GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin B GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin B GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin B GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin B GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin B 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 B 10V, Positive-QTOF	splash10-03dj-0408029000-8b9185fb9d44cbeefb59	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachiin B 20V, Positive-QTOF	splash10-03di-2309000000-f14b049b17d130dc091e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachiin B 40V, Positive-QTOF	splash10-03dj-0319001000-b9b071d1c52ae304aa5f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachiin B 10V, Negative-QTOF	splash10-0hfx-1902002000-39a80e7622c3c16c7f64	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachiin B 20V, Negative-QTOF	splash10-06r6-2906011000-160d273cf082c4b103e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachiin B 40V, Negative-QTOF	splash10-052f-2519000000-3b57b3a554a1f045ac07	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachiin B 10V, Negative-QTOF	splash10-014i-0000009000-64e48093b0aecd888e4f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachiin B 20V, Negative-QTOF	splash10-014i-0000009000-5e2e89b77a6b1d03c2c8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachiin B 40V, Negative-QTOF	splash10-0292-0250934000-334bc6cede011218a4b8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachiin B 10V, Positive-QTOF	splash10-014i-0000009000-bc98793c03f31e725a64	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachiin B 20V, Positive-QTOF	splash10-014i-0000009000-bc98793c03f31e725a64	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachiin B 40V, Positive-QTOF	splash10-03xr-0091416000-3c4d47fe2ca620a8de05	2021-09-23	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

FDB018589

KNApSAcK ID

C00004447

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

131752542

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1874081

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 B (HMDB0039087)

MOL for HMDB0039087 (Sudachiin B)

3D MOL for HMDB0039087 (Sudachiin B)

3D SDF for HMDB0039087 (Sudachiin B)

3D-SDF for HMDB0039087 (Sudachiin B)

PDB for HMDB0039087 (Sudachiin B)

3D PDB for HMDB0039087 (Sudachiin B)

SMILES for HMDB0039087 (Sudachiin B)

INCHI for HMDB0039087 (Sudachiin B)

Structure for HMDB0039087 (Sudachiin B)

3D Structure for HMDB0039087 (Sudachiin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra