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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:34:25 UTC

Update Date

2022-03-07 02:55:17 UTC

HMDB ID

HMDB0037336

Secondary Accession Numbers

HMDB37336

Metabolite Identification

Common Name

Sudachiin A

Description

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

Structure

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


  Mrv0541 05061309432D          

 37 40  0  0  0  0            999 V2000
   -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
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -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    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
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  9  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 13 11  2  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 21 15  1  0  0  0  0
 22 17  1  0  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
 23 21  2  0  0  0  0
 24 19  1  0  0  0  0
 25  8  1  0  0  0  0
 26 10  2  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32  1  1  0  0  0  0
 32 13  1  0  0  0  0
 33  2  1  0  0  0  0
 33 22  1  0  0  0  0
 34  3  1  0  0  0  0
 34 23  1  0  0  0  0
 35 12  1  0  0  0  0
 35 21  1  0  0  0  0
 36 11  1  0  0  0  0
 36 24  1  0  0  0  0
 37 14  1  0  0  0  0
 37 24  1  0  0  0  0
M  END

HMDB0037336
     RDKit          3D
Sudachiin A
 63 66  0  0  0  0  0  0  0  0999 V2000
    0.6324   -0.5897    5.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4037   -0.8095    4.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2363   -0.5940    2.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9816   -0.1502    2.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188    0.0483    0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.5376    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669    0.9339    0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452    1.3996    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6178    1.7508    1.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133    1.4701   -0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8868    1.9372   -1.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8927    2.3051   -0.6019 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9583    2.0041   -2.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1521    2.4793   -3.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1980    1.5685   -3.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820    1.6130   -3.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9490    1.6740   -5.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086    1.1474   -2.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797    0.7762   -3.7908 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360    1.5471   -4.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098    1.0709   -1.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960    0.6291   -1.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214   -0.2022    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1796   -0.6417    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300   -0.8433    1.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5331   -1.2673    2.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7444   -1.3068    1.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3406   -2.5201    1.6217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1491   -2.3729    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8789   -3.6893    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7003   -3.9962    1.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1934   -1.3080    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6173   -0.9883   -0.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6643    0.0046    1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7469    0.7210    1.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8067   -0.3575    2.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6668   -0.9589    3.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018   -0.9682    4.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2856   -1.0399    6.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    0.5269    5.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7809    0.0281    2.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988    0.8776    2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7786    2.6775   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1475    0.6521   -3.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0533    1.2518   -4.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1887    2.0464   -3.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7768    2.0026   -5.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795    0.9408   -5.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386    2.4779   -4.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9241    1.7460   -3.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1360   -0.0451   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -0.8184   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445   -0.8765    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5456   -2.1753   -0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4540   -3.7003   -0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1014   -4.4941    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3321   -3.5817    2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0720   -1.6255    1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5750   -0.7706   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0773    0.5474    0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2268    1.1698    0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3825    0.5290    2.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9605   -0.4004    4.0499 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
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 25  3  1  0
 36 27  1  0
 22  6  1  0
 21 10  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  7 42  1  0
 12 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 23 51  1  0
 24 52  1  0
 27 53  1  0
 29 54  1  0
 30 55  1  0
 30 56  1  0
 31 57  1  0
 32 58  1  0
 33 59  1  0
 34 60  1  0
 35 61  1  0
 36 62  1  0
 37 63  1  0
M  END


  Mrv0541 05061309432D          

 37 40  0  0  0  0            999 V2000
   -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
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -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    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
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  9  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 13 11  2  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 21 15  1  0  0  0  0
 22 17  1  0  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
 23 21  2  0  0  0  0
 24 19  1  0  0  0  0
 25  8  1  0  0  0  0
 26 10  2  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32  1  1  0  0  0  0
 32 13  1  0  0  0  0
 33  2  1  0  0  0  0
 33 22  1  0  0  0  0
 34  3  1  0  0  0  0
 34 23  1  0  0  0  0
 35 12  1  0  0  0  0
 35 21  1  0  0  0  0
 36 11  1  0  0  0  0
 36 24  1  0  0  0  0
 37 14  1  0  0  0  0
 37 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037336

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H26O13/c1-32-13-6-9(4-5-11(13)36-24-19(30)18(29)16(27)14(8-25)37-24)12-7-10(26)15-17(28)22(33-2)20(31)23(34-3)21(15)35-12/h4-7,14,16,18-19,24-25,27-31H,8H2,1-3H3

> <INCHI_KEY>
ZSAJLBLZRADOLX-UHFFFAOYSA-N

> <FORMULA>
C24H26O13

> <MOLECULAR_WEIGHT>
522.4554

> <EXACT_MASS>
522.137340918

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
50.827540700517304

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
-0.0343927566666668

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.357830867995794

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.629051978467047

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549072026

> <JCHEM_POLAR_SURFACE_AREA>
193.82999999999996

> <JCHEM_REFRACTIVITY>
124.44789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-6,8-dimethoxy-2-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037336
     RDKit          3D
Sudachiin A
 63 66  0  0  0  0  0  0  0  0999 V2000
    0.6324   -0.5897    5.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4037   -0.8095    4.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2363   -0.5940    2.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9816   -0.1502    2.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188    0.0483    0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.5376    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669    0.9339    0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452    1.3996    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6178    1.7508    1.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133    1.4701   -0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8868    1.9372   -1.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8927    2.3051   -0.6019 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9583    2.0041   -2.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1521    2.4793   -3.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1980    1.5685   -3.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820    1.6130   -3.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9490    1.6740   -5.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086    1.1474   -2.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797    0.7762   -3.7908 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360    1.5471   -4.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098    1.0709   -1.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960    0.6291   -1.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214   -0.2022    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1796   -0.6417    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300   -0.8433    1.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5331   -1.2673    2.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7444   -1.3068    1.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3406   -2.5201    1.6217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1491   -2.3729    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8789   -3.6893    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7003   -3.9962    1.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1934   -1.3080    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6173   -0.9883   -0.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6643    0.0046    1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7469    0.7210    1.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8067   -0.3575    2.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6668   -0.9589    3.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018   -0.9682    4.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2856   -1.0399    6.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    0.5269    5.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7809    0.0281    2.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988    0.8776    2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7786    2.6775   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1475    0.6521   -3.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0533    1.2518   -4.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1887    2.0464   -3.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7768    2.0026   -5.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795    0.9408   -5.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386    2.4779   -4.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9241    1.7460   -3.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1360   -0.0451   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -0.8184   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445   -0.8765    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5456   -2.1753   -0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4540   -3.7003   -0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1014   -4.4941    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3321   -3.5817    2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0720   -1.6255    1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5750   -0.7706   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0773    0.5474    0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2268    1.1698    0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3825    0.5290    2.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9605   -0.4004    4.0499 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
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 25  3  1  0
 36 27  1  0
 22  6  1  0
 21 10  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  7 42  1  0
 12 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 23 51  1  0
 24 52  1  0
 27 53  1  0
 29 54  1  0
 30 55  1  0
 30 56  1  0
 31 57  1  0
 32 58  1  0
 33 59  1  0
 34 60  1  0
 35 61  1  0
 36 62  1  0
 37 63  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      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -10.669  10.780   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -8.002  10.780   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.334   3.850   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      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -9.336   6.930   0.000  0.00  0.00           O+0
CONECT    1   32                                                            
CONECT    2   33                                                            
CONECT    3   34                                                            
CONECT    4    5    9                                                       
CONECT    5    4   11                                                       
CONECT    6    9   13                                                       
CONECT    7   10   12                                                       
CONECT    8   14   25                                                       
CONECT    9    4    6   12                                                  
CONECT   10    7   15   26                                                  
CONECT   11    5   13   36                                                  
CONECT   12    7    9   35                                                  
CONECT   13    6   11   32                                                  
CONECT   14    8   16   37                                                  
CONECT   15   10   17   21                                                  
CONECT   16   14   18   27                                                  
CONECT   17   15   22   28                                                  
CONECT   18   16   19   29                                                  
CONECT   19   18   24   30                                                  
CONECT   20   22   23   31                                                  
CONECT   21   15   23   35                                                  
CONECT   22   17   20   33                                                  
CONECT   23   20   21   34                                                  
CONECT   24   19   36   37                                                  
CONECT   25    8                                                            
CONECT   26   10                                                            
CONECT   27   16                                                            
CONECT   28   17                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   20                                                            
CONECT   32    1   13                                                       
CONECT   33    2   22                                                       
CONECT   34    3   23                                                       
CONECT   35   12   21                                                       
CONECT   36   11   24                                                       
CONECT   37   14   24                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0037336
HETATM    1  C1  UNL     1       0.632  -0.590   5.061  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.404  -0.810   4.121  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.236  -0.594   2.762  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.982  -0.150   2.251  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.119   0.048   0.908  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.364   0.538   0.297  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.467   0.934   0.998  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.645   1.400   0.496  1.00  0.00           C  
HETATM    9  O2  UNL     1       5.618   1.751   1.198  1.00  0.00           O  
HETATM   10  C8  UNL     1       4.713   1.470  -0.887  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.887   1.937  -1.460  1.00  0.00           C  
HETATM   12  O3  UNL     1       6.893   2.305  -0.602  1.00  0.00           O  
HETATM   13  C10 UNL     1       5.958   2.004  -2.837  1.00  0.00           C  
HETATM   14  O4  UNL     1       7.152   2.479  -3.425  1.00  0.00           O  
HETATM   15  C11 UNL     1       8.198   1.568  -3.737  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.882   1.613  -3.598  1.00  0.00           C  
HETATM   17  O5  UNL     1       4.949   1.674  -5.000  1.00  0.00           O  
HETATM   18  C13 UNL     1       3.709   1.147  -2.983  1.00  0.00           C  
HETATM   19  O6  UNL     1       2.680   0.776  -3.791  1.00  0.00           O  
HETATM   20  C14 UNL     1       1.636   1.547  -4.289  1.00  0.00           C  
HETATM   21  C15 UNL     1       3.610   1.071  -1.596  1.00  0.00           C  
HETATM   22  O7  UNL     1       2.496   0.629  -1.026  1.00  0.00           O  
HETATM   23  C16 UNL     1       0.021  -0.202   0.076  1.00  0.00           C  
HETATM   24  C17 UNL     1      -1.180  -0.642   0.616  1.00  0.00           C  
HETATM   25  C18 UNL     1      -1.330  -0.843   1.959  1.00  0.00           C  
HETATM   26  O8  UNL     1      -2.533  -1.267   2.505  1.00  0.00           O  
HETATM   27  C19 UNL     1      -3.744  -1.307   1.853  1.00  0.00           C  
HETATM   28  O9  UNL     1      -4.341  -2.520   1.622  1.00  0.00           O  
HETATM   29  C20 UNL     1      -5.149  -2.373   0.472  1.00  0.00           C  
HETATM   30  C21 UNL     1      -5.879  -3.689   0.253  1.00  0.00           C  
HETATM   31  O10 UNL     1      -6.700  -3.996   1.324  1.00  0.00           O  
HETATM   32  C22 UNL     1      -6.193  -1.308   0.615  1.00  0.00           C  
HETATM   33  O11 UNL     1      -6.617  -0.988  -0.697  1.00  0.00           O  
HETATM   34  C23 UNL     1      -5.664   0.005   1.185  1.00  0.00           C  
HETATM   35  O12 UNL     1      -6.747   0.721   1.665  1.00  0.00           O  
HETATM   36  C24 UNL     1      -4.807  -0.357   2.402  1.00  0.00           C  
HETATM   37  O13 UNL     1      -5.667  -0.959   3.295  1.00  0.00           O  
HETATM   38  H1  UNL     1       1.602  -0.968   4.753  1.00  0.00           H  
HETATM   39  H2  UNL     1       0.286  -1.040   6.007  1.00  0.00           H  
HETATM   40  H3  UNL     1       0.732   0.527   5.140  1.00  0.00           H  
HETATM   41  H4  UNL     1       1.781   0.028   2.926  1.00  0.00           H  
HETATM   42  H5  UNL     1       3.399   0.878   2.106  1.00  0.00           H  
HETATM   43  H6  UNL     1       7.779   2.678  -0.750  1.00  0.00           H  
HETATM   44  H7  UNL     1       8.147   0.652  -3.106  1.00  0.00           H  
HETATM   45  H8  UNL     1       8.053   1.252  -4.794  1.00  0.00           H  
HETATM   46  H9  UNL     1       9.189   2.046  -3.577  1.00  0.00           H  
HETATM   47  H10 UNL     1       5.777   2.003  -5.458  1.00  0.00           H  
HETATM   48  H11 UNL     1       1.079   0.941  -5.038  1.00  0.00           H  
HETATM   49  H12 UNL     1       1.939   2.478  -4.777  1.00  0.00           H  
HETATM   50  H13 UNL     1       0.924   1.746  -3.431  1.00  0.00           H  
HETATM   51  H14 UNL     1       0.136  -0.045  -0.975  1.00  0.00           H  
HETATM   52  H15 UNL     1      -1.970  -0.818  -0.125  1.00  0.00           H  
HETATM   53  H16 UNL     1      -3.544  -0.877   0.813  1.00  0.00           H  
HETATM   54  H17 UNL     1      -4.546  -2.175  -0.419  1.00  0.00           H  
HETATM   55  H18 UNL     1      -6.454  -3.700  -0.666  1.00  0.00           H  
HETATM   56  H19 UNL     1      -5.101  -4.494   0.147  1.00  0.00           H  
HETATM   57  H20 UNL     1      -6.332  -3.582   2.151  1.00  0.00           H  
HETATM   58  H21 UNL     1      -7.072  -1.625   1.205  1.00  0.00           H  
HETATM   59  H22 UNL     1      -7.575  -0.771  -0.729  1.00  0.00           H  
HETATM   60  H23 UNL     1      -5.077   0.547   0.448  1.00  0.00           H  
HETATM   61  H24 UNL     1      -7.227   1.170   0.921  1.00  0.00           H  
HETATM   62  H25 UNL     1      -4.382   0.529   2.852  1.00  0.00           H  
HETATM   63  H26 UNL     1      -5.960  -0.400   4.050  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   41
CONECT    5    6   23   23
CONECT    6    7    7   22
CONECT    7    8   42
CONECT    8    9    9   10
CONECT   10   11   11   21
CONECT   11   12   13
CONECT   12   43
CONECT   13   14   16   16
CONECT   14   15
CONECT   15   44   45   46
CONECT   16   17   18
CONECT   17   47
CONECT   18   19   21   21
CONECT   19   20
CONECT   20   48   49   50
CONECT   21   22
CONECT   23   24   51
CONECT   24   25   25   52
CONECT   25   26
CONECT   26   27
CONECT   27   28   36   53
CONECT   28   29
CONECT   29   30   32   54
CONECT   30   31   55   56
CONECT   31   57
CONECT   32   33   34   58
CONECT   33   59
CONECT   34   35   36   60
CONECT   35   61
CONECT   36   37   62
CONECT   37   63
END

HMDB0037336
     RDKit          3D
Sudachiin A
 63 66  0  0  0  0  0  0  0  0999 V2000
    0.6324   -0.5897    5.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4037   -0.8095    4.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2363   -0.5940    2.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9816   -0.1502    2.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188    0.0483    0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.5376    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669    0.9339    0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452    1.3996    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6178    1.7508    1.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133    1.4701   -0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8868    1.9372   -1.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8927    2.3051   -0.6019 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9583    2.0041   -2.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1521    2.4793   -3.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1980    1.5685   -3.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820    1.6130   -3.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9490    1.6740   -5.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086    1.1474   -2.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797    0.7762   -3.7908 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360    1.5471   -4.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098    1.0709   -1.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960    0.6291   -1.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214   -0.2022    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1796   -0.6417    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300   -0.8433    1.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5331   -1.2673    2.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7444   -1.3068    1.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3406   -2.5201    1.6217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1491   -2.3729    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8789   -3.6893    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7003   -3.9962    1.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1934   -1.3080    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6173   -0.9883   -0.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6643    0.0046    1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7469    0.7210    1.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8067   -0.3575    2.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6668   -0.9589    3.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018   -0.9682    4.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2856   -1.0399    6.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    0.5269    5.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7809    0.0281    2.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988    0.8776    2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7786    2.6775   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1475    0.6521   -3.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0533    1.2518   -4.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1887    2.0464   -3.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7768    2.0026   -5.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795    0.9408   -5.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386    2.4779   -4.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9241    1.7460   -3.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1360   -0.0451   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -0.8184   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445   -0.8765    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5456   -2.1753   -0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4540   -3.7003   -0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1014   -4.4941    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3321   -3.5817    2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0720   -1.6255    1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5750   -0.7706   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0773    0.5474    0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2268    1.1698    0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3825    0.5290    2.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9605   -0.4004    4.0499 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
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 25  3  1  0
 36 27  1  0
 22  6  1  0
 21 10  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  7 42  1  0
 12 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 23 51  1  0
 24 52  1  0
 27 53  1  0
 29 54  1  0
 30 55  1  0
 30 56  1  0
 31 57  1  0
 32 58  1  0
 33 59  1  0
 34 60  1  0
 35 61  1  0
 36 62  1  0
 37 63  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'-glucoside	HMDB

Chemical Formula

C₂₄H₂₆O₁₃

Average Molecular Weight

522.4554

Monoisotopic Molecular Weight

522.137340918

IUPAC Name

5,7-dihydroxy-6,8-dimethoxy-2-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

Traditional Name

5,7-dihydroxy-6,8-dimethoxy-2-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one

CAS Registry Number

70575-17-6

SMILES

COC1=C(OC2OC(CO)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/C24H26O13/c1-32-13-6-9(4-5-11(13)36-24-19(30)18(29)16(27)14(8-25)37-24)12-7-10(26)15-17(28)22(33-2)20(31)23(34-3)21(15)35-12/h4-7,14,16,18-19,24-25,27-31H,8H2,1-3H3

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037336)
Cytoplasm (HMDB: HMDB0037336)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037336)

Source

Exogenous

Exogenous (HMDB: HMDB0037336)

Food

Food (HMDB: HMDB0037336)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0037336)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037336)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	211 - 213 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	466.7 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	0.57 g/L	ALOGPS
logP	0.77	ALOGPS
logP	-0.034	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.63	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	193.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	124.45 m³·mol⁻¹	ChemAxon
Polarizability	50.83 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]+	219.749	31661259
DarkChem	[M-H]-	215.482	31661259
DeepCCS	[M+H]+	210.635	30932474
DeepCCS	[M-H]-	208.24	30932474
DeepCCS	[M-2H]-	241.123	30932474
DeepCCS	[M+Na]+	216.548	30932474
AllCCS	[M+H]+	218.6	32859911
AllCCS	[M+H-H2O]+	216.7	32859911
AllCCS	[M+NH4]+	220.3	32859911
AllCCS	[M+Na]+	220.8	32859911
AllCCS	[M-H]-	217.1	32859911
AllCCS	[M+Na-2H]-	218.5	32859911
AllCCS	[M+HCOO]-	220.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.65 minutes	32390414
Predicted by Siyang on May 30, 2022	11.0113 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.3 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	114.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1943.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	202.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	118.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	175.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	76.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	322.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	420.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	410.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	728.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	397.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1235.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	237.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	323.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	377.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	348.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	217.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sudachiin A	COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1	5670.3	Standard polar	33892256
Sudachiin A	COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1	4426.9	Standard non polar	33892256
Sudachiin A	COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1	4709.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sudachiin A,1TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4548.4	Semi standard non polar	33892256
Sudachiin A,1TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4519.3	Semi standard non polar	33892256
Sudachiin A,1TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4533.1	Semi standard non polar	33892256
Sudachiin A,1TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4522.6	Semi standard non polar	33892256
Sudachiin A,1TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	4506.1	Semi standard non polar	33892256
Sudachiin A,1TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	4501.3	Semi standard non polar	33892256
Sudachiin A,2TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4351.1	Semi standard non polar	33892256
Sudachiin A,2TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4368.8	Semi standard non polar	33892256
Sudachiin A,2TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4358.3	Semi standard non polar	33892256
Sudachiin A,2TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4416.6	Semi standard non polar	33892256
Sudachiin A,2TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4354.9	Semi standard non polar	33892256
Sudachiin A,2TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4348.0	Semi standard non polar	33892256
Sudachiin A,2TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	4343.9	Semi standard non polar	33892256
Sudachiin A,2TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4335.5	Semi standard non polar	33892256
Sudachiin A,2TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4397.4	Semi standard non polar	33892256
Sudachiin A,2TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4418.3	Semi standard non polar	33892256
Sudachiin A,2TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4395.8	Semi standard non polar	33892256
Sudachiin A,2TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4363.5	Semi standard non polar	33892256
Sudachiin A,2TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4354.5	Semi standard non polar	33892256
Sudachiin A,2TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4394.1	Semi standard non polar	33892256
Sudachiin A,2TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4391.7	Semi standard non polar	33892256
Sudachiin A,3TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4199.2	Semi standard non polar	33892256
Sudachiin A,3TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4307.3	Semi standard non polar	33892256
Sudachiin A,3TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4224.0	Semi standard non polar	33892256
Sudachiin A,3TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4232.6	Semi standard non polar	33892256
Sudachiin A,3TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4236.8	Semi standard non polar	33892256
Sudachiin A,3TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4219.6	Semi standard non polar	33892256
Sudachiin A,3TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4223.6	Semi standard non polar	33892256
Sudachiin A,3TMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4331.2	Semi standard non polar	33892256
Sudachiin A,3TMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4209.5	Semi standard non polar	33892256
Sudachiin A,3TMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4261.0	Semi standard non polar	33892256
Sudachiin A,3TMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4242.0	Semi standard non polar	33892256
Sudachiin A,3TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4245.8	Semi standard non polar	33892256
Sudachiin A,3TMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4219.1	Semi standard non polar	33892256
Sudachiin A,3TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4252.0	Semi standard non polar	33892256
Sudachiin A,3TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4248.8	Semi standard non polar	33892256
Sudachiin A,3TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4232.2	Semi standard non polar	33892256
Sudachiin A,3TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4230.1	Semi standard non polar	33892256
Sudachiin A,3TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4237.3	Semi standard non polar	33892256
Sudachiin A,3TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4284.1	Semi standard non polar	33892256
Sudachiin A,3TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4299.9	Semi standard non polar	33892256
Sudachiin A,4TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4138.0	Semi standard non polar	33892256
Sudachiin A,4TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4211.4	Semi standard non polar	33892256
Sudachiin A,4TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4130.1	Semi standard non polar	33892256
Sudachiin A,4TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4148.2	Semi standard non polar	33892256
Sudachiin A,4TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4171.1	Semi standard non polar	33892256
Sudachiin A,4TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4167.7	Semi standard non polar	33892256
Sudachiin A,4TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4143.0	Semi standard non polar	33892256
Sudachiin A,4TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4128.2	Semi standard non polar	33892256
Sudachiin A,4TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4139.7	Semi standard non polar	33892256
Sudachiin A,4TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4160.1	Semi standard non polar	33892256
Sudachiin A,4TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4193.2	Semi standard non polar	33892256
Sudachiin A,4TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4172.6	Semi standard non polar	33892256
Sudachiin A,4TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4152.1	Semi standard non polar	33892256
Sudachiin A,4TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4191.4	Semi standard non polar	33892256
Sudachiin A,4TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4165.5	Semi standard non polar	33892256
Sudachiin A,5TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4084.1	Semi standard non polar	33892256
Sudachiin A,5TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4118.8	Semi standard non polar	33892256
Sudachiin A,5TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4087.0	Semi standard non polar	33892256
Sudachiin A,5TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4156.9	Semi standard non polar	33892256
Sudachiin A,5TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4148.3	Semi standard non polar	33892256
Sudachiin A,5TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4083.9	Semi standard non polar	33892256
Sudachiin A,1TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4759.0	Semi standard non polar	33892256
Sudachiin A,1TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4827.2	Semi standard non polar	33892256
Sudachiin A,1TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4840.6	Semi standard non polar	33892256
Sudachiin A,1TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4809.9	Semi standard non polar	33892256
Sudachiin A,1TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	4746.3	Semi standard non polar	33892256
Sudachiin A,1TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	4736.0	Semi standard non polar	33892256
Sudachiin A,2TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4814.4	Semi standard non polar	33892256
Sudachiin A,2TBDMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4853.6	Semi standard non polar	33892256
Sudachiin A,2TBDMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4831.6	Semi standard non polar	33892256
Sudachiin A,2TBDMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4920.4	Semi standard non polar	33892256
Sudachiin A,2TBDMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4834.6	Semi standard non polar	33892256
Sudachiin A,2TBDMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4827.8	Semi standard non polar	33892256
Sudachiin A,2TBDMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	4825.2	Semi standard non polar	33892256
Sudachiin A,2TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4803.0	Semi standard non polar	33892256
Sudachiin A,2TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4850.5	Semi standard non polar	33892256
Sudachiin A,2TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4874.8	Semi standard non polar	33892256
Sudachiin A,2TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4845.2	Semi standard non polar	33892256
Sudachiin A,2TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4857.1	Semi standard non polar	33892256
Sudachiin A,2TBDMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4839.8	Semi standard non polar	33892256
Sudachiin A,2TBDMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4893.7	Semi standard non polar	33892256
Sudachiin A,2TBDMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4901.9	Semi standard non polar	33892256
Sudachiin A,3TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4829.1	Semi standard non polar	33892256
Sudachiin A,3TBDMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4974.9	Semi standard non polar	33892256
Sudachiin A,3TBDMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4871.8	Semi standard non polar	33892256
Sudachiin A,3TBDMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4950.2	Semi standard non polar	33892256
Sudachiin A,3TBDMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4946.2	Semi standard non polar	33892256
Sudachiin A,3TBDMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4920.3	Semi standard non polar	33892256
Sudachiin A,3TBDMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4916.9	Semi standard non polar	33892256
Sudachiin A,3TBDMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4991.1	Semi standard non polar	33892256
Sudachiin A,3TBDMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4873.7	Semi standard non polar	33892256
Sudachiin A,3TBDMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4962.1	Semi standard non polar	33892256
Sudachiin A,3TBDMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4933.1	Semi standard non polar	33892256
Sudachiin A,3TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4920.9	Semi standard non polar	33892256
Sudachiin A,3TBDMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4843.0	Semi standard non polar	33892256
Sudachiin A,3TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4952.5	Semi standard non polar	33892256
Sudachiin A,3TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4920.3	Semi standard non polar	33892256
Sudachiin A,3TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4900.0	Semi standard non polar	33892256
Sudachiin A,3TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4925.7	Semi standard non polar	33892256
Sudachiin A,3TBDMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4901.6	Semi standard non polar	33892256
Sudachiin A,3TBDMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4972.6	Semi standard non polar	33892256
Sudachiin A,3TBDMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4975.0	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 A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0c00-9301630000-686f33d679ee92d02779	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sudachiin A GC-MS (2 TMS) - 70eV, Positive	splash10-0udi-4620119000-507f28a30fbcd0775262	2017-10-06	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 A 10V, Positive-QTOF	splash10-08mi-0109170000-c1b9064f5a4207f6aa20	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachiin A 20V, Positive-QTOF	splash10-03di-0009000000-41ea66cfbde700e22324	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachiin A 40V, Positive-QTOF	splash10-0002-1319000000-a082d1c1deef8b8f2084	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachiin A 10V, Negative-QTOF	splash10-05fr-0105190000-c0bdc64f1a2a77d8a462	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachiin A 20V, Negative-QTOF	splash10-052f-1009220000-38af923162871761d3aa	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachiin A 40V, Negative-QTOF	splash10-0006-2019000000-e8f062476cde7955cbc9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachiin A 10V, Positive-QTOF	splash10-00di-0000090000-8133d9333e275fc9efb3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachiin A 20V, Positive-QTOF	splash10-00di-0000090000-8133d9333e275fc9efb3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachiin A 40V, Positive-QTOF	splash10-03k9-0095160000-5b682e4ed878c05b055e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachiin A 10V, Negative-QTOF	splash10-00di-0000090000-cb57d99188d18ad452bd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachiin A 20V, Negative-QTOF	splash10-00di-0000090000-a69f774701df6876c106	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sudachiin A 40V, Negative-QTOF	splash10-0w29-0239120000-7881478e51cb4d6d8d4e	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016358

KNApSAcK ID

C00004442

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

73829938

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1859951

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 A (HMDB0037336)

MOL for HMDB0037336 (Sudachiin A)

3D MOL for HMDB0037336 (Sudachiin A)

3D SDF for HMDB0037336 (Sudachiin A)

3D-SDF for HMDB0037336 (Sudachiin A)

PDB for HMDB0037336 (Sudachiin A)

3D PDB for HMDB0037336 (Sudachiin A)

SMILES for HMDB0037336 (Sudachiin A)

INCHI for HMDB0037336 (Sudachiin A)

Structure for HMDB0037336 (Sudachiin A)

3D Structure for HMDB0037336 (Sudachiin A)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra