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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 03:16:00 UTC

Update Date

2021-09-23 03:16:00 UTC

HMDB ID

HMDB0301876

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isoswertisin 4'-rhamnoside

Description

Isoswertisin 4'-rhamnoside is a member of the class of 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. Isoswertisin 4'-rhamnoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Isoswertisin 4'-rhamnoside can be found in oat, which makes isoswertisin 4'-rhamnoside a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241212232D          

 42 46  0  0  0  0            999 V2000
   -4.2224   -2.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080   -3.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935   -3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935   -2.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790   -1.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790   -3.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3646   -3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3646   -2.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -0.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -1.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -2.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788   -1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788   -1.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080   -4.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9369   -1.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790   -4.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222   -0.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367   -0.2771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6367    0.5479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9222    0.9604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2078    0.5479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2078   -0.2771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4933   -0.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4933    0.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3512   -0.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3512    0.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222    1.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224   -3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6514   -2.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935   -0.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935    0.1354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5080    0.5479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2225    0.1354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2225   -0.6896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5080   -1.1021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5080   -1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9369   -1.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0791    0.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080    1.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9370    0.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0791    1.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 37  1  1  0  0  0  0
  1 29  2  0  0  0  0
 29  2  1  0  0  0  0
  2  3  2  0  0  0  0
 37  4  2  0  0  0  0
  5  4  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  2  0  0  0  0
 14 24  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
  6 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 22 25  1  6  0  0  0
 19 26  1  6  0  0  0
 20 27  1  1  0  0  0
 21 28  1  6  0  0  0
 16 30  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 35 38  1  6  0  0  0
 32 39  1  1  0  0  0
 33 40  1  6  0  0  0
 34 41  1  1  0  0  0
 39 42  1  0  0  0  0
M  END

HMDB0301876
     RDKit          3D
Isoswertisin 4'-rhamnoside
 74 78  0  0  0  0  0  0  0  0999 V2000
   -7.4256    2.0771    1.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2027    1.4192    1.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3217    1.9254    0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6368    3.0386    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7750    3.5841   -0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1524    4.6951   -1.6136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734    2.9527   -1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7055    3.4690   -2.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9471    4.4689   -2.7469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4777    2.8577   -2.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033    1.7462   -1.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083    1.1009   -1.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    1.2710   -2.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983    0.7648   -2.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7327    0.0505   -1.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -0.4297   -1.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5986   -1.1132   -0.3069 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3019   -0.2008    0.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4746    0.1744   -0.1083 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0680    1.4044    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4865   -0.9572    0.0333 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4487   -0.8895   -0.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7695   -2.2735    0.0772 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5248   -2.7178    1.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4808   -2.2430   -0.7319 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8158   -3.4502   -0.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152   -0.1392   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583    0.3738   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0643    1.2906   -0.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486    1.7816   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0929    1.2698    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8762    0.0385    1.2762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5170   -0.2318    1.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2723   -1.5689    1.6953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8309   -1.7988    2.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702   -1.0406    3.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620   -2.4035    0.4199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7017   -3.7081    0.8116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6713   -1.9010   -0.3430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3235   -1.3226   -1.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5179   -1.1342    0.5631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9962   -2.0004    1.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0115    1.4925    2.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0032    2.2488    1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2966    3.0742    2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5761    3.5785    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8571    5.2925   -2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103    3.2702   -2.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915    1.8275   -3.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745    0.9413   -3.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730   -1.4787    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2412    0.4280   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6851    2.3489    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8281    1.3180    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1859    1.3963    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0187   -0.7657    1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1005   -0.1964   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4182   -3.0372   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3551   -3.1642    1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7082   -2.2501   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4447   -4.1019    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161   -0.6766    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539    0.2549    0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3244    0.1170    2.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8974   -1.9484    2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1849   -1.8578    1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814   -2.8919    2.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482   -1.2350    3.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747   -2.3714   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -4.3205    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3040   -2.8129   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0475   -1.3058   -2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4904   -0.7898    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6407   -2.6148    1.0968 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
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 15 16  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
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 21 22  1  0
 21 23  1  0
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 25 26  1  0
 15 27  1  0
 27 28  2  0
 11 29  1  0
 29 30  1  0
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 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
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 41 42  1  0
 31  3  1  0
 41 32  1  0
 30  7  1  0
 28 12  1  0
 25 17  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  6 47  1  0
 10 48  1  0
 13 49  1  0
 14 50  1  0
 17 51  1  1
 19 52  1  6
 20 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  1
 22 57  1  0
 23 58  1  6
 24 59  1  0
 25 60  1  6
 26 61  1  0
 27 62  1  0
 28 63  1  0
 32 64  1  1
 34 65  1  1
 35 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  6
 38 70  1  0
 39 71  1  6
 40 72  1  0
 41 73  1  6
 42 74  1  0
M  END


  Mrv0541 02241212232D          

 42 46  0  0  0  0            999 V2000
   -4.2224   -2.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080   -3.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935   -3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935   -2.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790   -1.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790   -3.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3646   -3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3646   -2.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -0.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -1.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -2.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788   -1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788   -1.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080   -4.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9369   -1.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6367   -0.2771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6367    0.5479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9222    0.9604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2078    0.5479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2078   -0.2771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4933   -0.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4933    0.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3512   -0.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3512    0.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222    1.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224   -3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6514   -2.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935   -0.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935    0.1354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5080    0.5479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2225    0.1354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2225   -0.6896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5080   -1.1021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5080   -1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9369   -1.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0791    0.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080    1.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9370    0.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0791    1.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 37  1  1  0  0  0  0
  1 29  2  0  0  0  0
 29  2  1  0  0  0  0
  2  3  2  0  0  0  0
 37  4  2  0  0  0  0
  5  4  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  2  0  0  0  0
 14 24  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
  6 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 22 25  1  6  0  0  0
 19 26  1  6  0  0  0
 20 27  1  1  0  0  0
 21 28  1  6  0  0  0
 16 30  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 35 38  1  6  0  0  0
 32 39  1  1  0  0  0
 33 40  1  6  0  0  0
 34 41  1  1  0  0  0
 39 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301876

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(O)=C2C(=O)C=C(OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O14/c1-10-20(32)22(34)25(37)28(39-10)40-12-5-3-11(4-6-12)15-7-13(30)18-14(31)8-16(38-2)19(26(18)41-15)27-24(36)23(35)21(33)17(9-29)42-27/h3-8,10,17,20-25,27-29,31-37H,9H2,1-2H3/t10-,17+,20-,21+,22+,23-,24+,25+,27-,28-/m0/s1

> <INCHI_KEY>
UBQFTUKECDKZPS-UBCYTGTBSA-N

> <FORMULA>
C28H32O14

> <MOLECULAR_WEIGHT>
592.5453

> <EXACT_MASS>
592.179205732

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
57.804321276542325

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-1.125895841999999

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.049151937813873

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.506505571021236

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979192630016531

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999995

> <JCHEM_REFRACTIVITY>
141.11520000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301876
     RDKit          3D
Isoswertisin 4'-rhamnoside
 74 78  0  0  0  0  0  0  0  0999 V2000
   -7.4256    2.0771    1.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2027    1.4192    1.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3217    1.9254    0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6368    3.0386    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7750    3.5841   -0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1524    4.6951   -1.6136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734    2.9527   -1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7055    3.4690   -2.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9471    4.4689   -2.7469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4777    2.8577   -2.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033    1.7462   -1.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083    1.1009   -1.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    1.2710   -2.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983    0.7648   -2.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7327    0.0505   -1.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -0.4297   -1.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5986   -1.1132   -0.3069 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3019   -0.2008    0.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4746    0.1744   -0.1083 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0680    1.4044    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4865   -0.9572    0.0333 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4487   -0.8895   -0.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7695   -2.2735    0.0772 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5248   -2.7178    1.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4808   -2.2430   -0.7319 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8158   -3.4502   -0.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152   -0.1392   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583    0.3738   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0643    1.2906   -0.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486    1.7816   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0929    1.2698    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8762    0.0385    1.2762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5170   -0.2318    1.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2723   -1.5689    1.6953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8309   -1.7988    2.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702   -1.0406    3.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620   -2.4035    0.4199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7017   -3.7081    0.8116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6713   -1.9010   -0.3430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3235   -1.3226   -1.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5179   -1.1342    0.5631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9962   -2.0004    1.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0115    1.4925    2.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0032    2.2488    1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2966    3.0742    2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5761    3.5785    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8571    5.2925   -2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103    3.2702   -2.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915    1.8275   -3.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745    0.9413   -3.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730   -1.4787    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2412    0.4280   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6851    2.3489    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8281    1.3180    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1859    1.3963    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0187   -0.7657    1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1005   -0.1964   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4182   -3.0372   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3551   -3.1642    1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7082   -2.2501   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4447   -4.1019    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161   -0.6766    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539    0.2549    0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3244    0.1170    2.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8974   -1.9484    2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1849   -1.8578    1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814   -2.8919    2.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482   -1.2350    3.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747   -2.3714   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -4.3205    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3040   -2.8129   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0475   -1.3058   -2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4904   -0.7898    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6407   -2.6148    1.0968 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 15 27  1  0
 27 28  2  0
 11 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 31  3  1  0
 41 32  1  0
 30  7  1  0
 28 12  1  0
 25 17  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  6 47  1  0
 10 48  1  0
 13 49  1  0
 14 50  1  0
 17 51  1  1
 19 52  1  6
 20 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  1
 22 57  1  0
 23 58  1  6
 24 59  1  0
 25 60  1  6
 26 61  1  0
 27 62  1  0
 28 63  1  0
 32 64  1  1
 34 65  1  1
 35 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  6
 38 70  1  0
 39 71  1  6
 40 72  1  0
 41 73  1  6
 42 74  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -7.882  -4.367   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.548  -6.677   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.215  -5.907   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.215  -4.367   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.881  -3.597   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.881  -6.677   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.547  -5.907   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.547  -4.367   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.214  -3.597   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.120  -1.287   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.214  -2.057   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.120  -4.367   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.454  -3.597   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.454  -2.057   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.548  -8.217   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -9.216  -3.597   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.881  -8.217   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.455  -1.287   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.789  -0.517   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.789   1.023   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.455   1.793   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.121   1.023   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.121  -0.517   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.787  -1.287   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.787   1.793   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.122  -1.287   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.122   1.793   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.455   3.333   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.882  -5.907   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.549  -4.367   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.215  -1.287   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.215   0.253   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.548   1.023   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.882   0.253   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.882  -1.287   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.548  -2.057   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.548  -3.597   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -9.216  -2.057   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.881   1.023   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.548   2.563   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -9.216   1.023   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -3.881   2.563   0.000  0.00  0.00           O+0
CONECT    1   37   29   16                                                  
CONECT    2   29    3   15                                                  
CONECT    3    2    4    6                                                  
CONECT    4   37    5    3                                                  
CONECT    5    4    8                                                       
CONECT    6    3    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    5    9                                                  
CONECT    9    8   11   12                                                  
CONECT   10   11   14                                                       
CONECT   11    9   10                                                       
CONECT   12    9   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   10   24                                                  
CONECT   15    2                                                            
CONECT   16    1   30                                                       
CONECT   17    6                                                            
CONECT   18   19   23                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23   25                                                  
CONECT   23   18   22   24                                                  
CONECT   24   14   23                                                       
CONECT   25   22                                                            
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28   21                                                            
CONECT   29    1    2                                                       
CONECT   30   16                                                            
CONECT   31   32   36                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34   40                                                  
CONECT   34   33   35   41                                                  
CONECT   35   34   36   38                                                  
CONECT   36   31   35   37                                                  
CONECT   37    1    4   36                                                  
CONECT   38   35                                                            
CONECT   39   32   42                                                       
CONECT   40   33                                                            
CONECT   41   34                                                            
CONECT   42   39                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0301876
HETATM    1  C1  UNL     1      -7.426   2.077   1.949  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.203   1.419   1.715  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.322   1.925   0.750  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.637   3.039   0.041  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.775   3.584  -0.935  1.00  0.00           C  
HETATM    6  O2  UNL     1      -5.152   4.695  -1.614  1.00  0.00           O  
HETATM    7  C5  UNL     1      -3.573   2.953  -1.154  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.706   3.469  -2.067  1.00  0.00           C  
HETATM    9  O3  UNL     1      -2.947   4.469  -2.747  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.478   2.858  -2.265  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.203   1.746  -1.509  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.108   1.101  -1.652  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.009   1.271  -2.641  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.298   0.765  -2.554  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.733   0.050  -1.432  1.00  0.00           C  
HETATM   16  O4  UNL     1       4.017  -0.430  -1.366  1.00  0.00           O  
HETATM   17  C13 UNL     1       4.599  -1.113  -0.307  1.00  0.00           C  
HETATM   18  O5  UNL     1       5.302  -0.201   0.508  1.00  0.00           O  
HETATM   19  C14 UNL     1       6.475   0.174  -0.108  1.00  0.00           C  
HETATM   20  C15 UNL     1       7.068   1.404   0.583  1.00  0.00           C  
HETATM   21  C16 UNL     1       7.486  -0.957   0.033  1.00  0.00           C  
HETATM   22  O6  UNL     1       8.449  -0.889  -0.987  1.00  0.00           O  
HETATM   23  C17 UNL     1       6.769  -2.274   0.077  1.00  0.00           C  
HETATM   24  O7  UNL     1       6.525  -2.718   1.391  1.00  0.00           O  
HETATM   25  C18 UNL     1       5.481  -2.243  -0.732  1.00  0.00           C  
HETATM   26  O8  UNL     1       4.816  -3.450  -0.417  1.00  0.00           O  
HETATM   27  C19 UNL     1       1.815  -0.139  -0.405  1.00  0.00           C  
HETATM   28  C20 UNL     1       0.558   0.374  -0.532  1.00  0.00           C  
HETATM   29  O9  UNL     1      -2.064   1.291  -0.665  1.00  0.00           O  
HETATM   30  C21 UNL     1      -3.249   1.782  -0.398  1.00  0.00           C  
HETATM   31  C22 UNL     1      -4.093   1.270   0.519  1.00  0.00           C  
HETATM   32  C23 UNL     1      -3.876   0.038   1.276  1.00  0.00           C  
HETATM   33  O10 UNL     1      -2.517  -0.232   1.428  1.00  0.00           O  
HETATM   34  C24 UNL     1      -2.272  -1.569   1.695  1.00  0.00           C  
HETATM   35  C25 UNL     1      -0.831  -1.799   2.070  1.00  0.00           C  
HETATM   36  O11 UNL     1      -0.370  -1.041   3.128  1.00  0.00           O  
HETATM   37  C26 UNL     1      -2.462  -2.404   0.420  1.00  0.00           C  
HETATM   38  O12 UNL     1      -2.702  -3.708   0.812  1.00  0.00           O  
HETATM   39  C27 UNL     1      -3.671  -1.901  -0.343  1.00  0.00           C  
HETATM   40  O13 UNL     1      -3.323  -1.323  -1.554  1.00  0.00           O  
HETATM   41  C28 UNL     1      -4.518  -1.134   0.563  1.00  0.00           C  
HETATM   42  O14 UNL     1      -4.996  -2.000   1.578  1.00  0.00           O  
HETATM   43  H1  UNL     1      -8.011   1.493   2.718  1.00  0.00           H  
HETATM   44  H2  UNL     1      -8.003   2.249   1.026  1.00  0.00           H  
HETATM   45  H3  UNL     1      -7.297   3.074   2.439  1.00  0.00           H  
HETATM   46  H4  UNL     1      -6.576   3.578   0.187  1.00  0.00           H  
HETATM   47  H5  UNL     1      -4.857   5.292  -2.289  1.00  0.00           H  
HETATM   48  H6  UNL     1      -0.810   3.270  -2.984  1.00  0.00           H  
HETATM   49  H7  UNL     1       0.691   1.827  -3.540  1.00  0.00           H  
HETATM   50  H8  UNL     1       2.975   0.941  -3.398  1.00  0.00           H  
HETATM   51  H9  UNL     1       3.773  -1.479   0.372  1.00  0.00           H  
HETATM   52  H10 UNL     1       6.241   0.428  -1.146  1.00  0.00           H  
HETATM   53  H11 UNL     1       6.685   2.349   0.201  1.00  0.00           H  
HETATM   54  H12 UNL     1       6.828   1.318   1.678  1.00  0.00           H  
HETATM   55  H13 UNL     1       8.186   1.396   0.425  1.00  0.00           H  
HETATM   56  H14 UNL     1       8.019  -0.766   1.016  1.00  0.00           H  
HETATM   57  H15 UNL     1       9.101  -0.196  -0.690  1.00  0.00           H  
HETATM   58  H16 UNL     1       7.418  -3.037  -0.443  1.00  0.00           H  
HETATM   59  H17 UNL     1       7.355  -3.164   1.739  1.00  0.00           H  
HETATM   60  H18 UNL     1       5.708  -2.250  -1.793  1.00  0.00           H  
HETATM   61  H19 UNL     1       5.445  -4.102   0.031  1.00  0.00           H  
HETATM   62  H20 UNL     1       2.116  -0.677   0.487  1.00  0.00           H  
HETATM   63  H21 UNL     1      -0.154   0.255   0.248  1.00  0.00           H  
HETATM   64  H22 UNL     1      -4.324   0.117   2.281  1.00  0.00           H  
HETATM   65  H23 UNL     1      -2.897  -1.948   2.518  1.00  0.00           H  
HETATM   66  H24 UNL     1      -0.185  -1.858   1.188  1.00  0.00           H  
HETATM   67  H25 UNL     1      -0.781  -2.892   2.463  1.00  0.00           H  
HETATM   68  H26 UNL     1      -0.848  -1.235   3.961  1.00  0.00           H  
HETATM   69  H27 UNL     1      -1.575  -2.371  -0.210  1.00  0.00           H  
HETATM   70  H28 UNL     1      -2.880  -4.321   0.054  1.00  0.00           H  
HETATM   71  H29 UNL     1      -4.304  -2.813  -0.664  1.00  0.00           H  
HETATM   72  H30 UNL     1      -4.048  -1.306  -2.224  1.00  0.00           H  
HETATM   73  H31 UNL     1      -5.490  -0.790   0.083  1.00  0.00           H  
HETATM   74  H32 UNL     1      -5.641  -2.615   1.097  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3
CONECT    3    4    4   31
CONECT    4    5   46
CONECT    5    6    7    7
CONECT    6   47
CONECT    7    8   30
CONECT    8    9    9   10
CONECT   10   11   11   48
CONECT   11   12   29
CONECT   12   13   13   28
CONECT   13   14   49
CONECT   14   15   15   50
CONECT   15   16   27
CONECT   16   17
CONECT   17   18   25   51
CONECT   18   19
CONECT   19   20   21   52
CONECT   20   53   54   55
CONECT   21   22   23   56
CONECT   22   57
CONECT   23   24   25   58
CONECT   24   59
CONECT   25   26   60
CONECT   26   61
CONECT   27   28   28   62
CONECT   28   63
CONECT   29   30
CONECT   30   31   31
CONECT   31   32
CONECT   32   33   41   64
CONECT   33   34
CONECT   34   35   37   65
CONECT   35   36   66   67
CONECT   36   68
CONECT   37   38   39   69
CONECT   38   70
CONECT   39   40   41   71
CONECT   40   72
CONECT   41   42   73
CONECT   42   74
END

HMDB0301876
     RDKit          3D
Isoswertisin 4'-rhamnoside
 74 78  0  0  0  0  0  0  0  0999 V2000
   -7.4256    2.0771    1.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2027    1.4192    1.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3217    1.9254    0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6368    3.0386    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7750    3.5841   -0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1524    4.6951   -1.6136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734    2.9527   -1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7055    3.4690   -2.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9471    4.4689   -2.7469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4777    2.8577   -2.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033    1.7462   -1.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083    1.1009   -1.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    1.2710   -2.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983    0.7648   -2.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7327    0.0505   -1.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -0.4297   -1.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5986   -1.1132   -0.3069 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3019   -0.2008    0.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4746    0.1744   -0.1083 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0680    1.4044    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4865   -0.9572    0.0333 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4487   -0.8895   -0.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7695   -2.2735    0.0772 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5248   -2.7178    1.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4808   -2.2430   -0.7319 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8158   -3.4502   -0.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152   -0.1392   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583    0.3738   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0643    1.2906   -0.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486    1.7816   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0929    1.2698    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8762    0.0385    1.2762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5170   -0.2318    1.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2723   -1.5689    1.6953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8309   -1.7988    2.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702   -1.0406    3.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620   -2.4035    0.4199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7017   -3.7081    0.8116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6713   -1.9010   -0.3430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3235   -1.3226   -1.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5179   -1.1342    0.5631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9962   -2.0004    1.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0115    1.4925    2.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0032    2.2488    1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2966    3.0742    2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5761    3.5785    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8571    5.2925   -2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103    3.2702   -2.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915    1.8275   -3.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745    0.9413   -3.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730   -1.4787    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2412    0.4280   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6851    2.3489    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8281    1.3180    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1859    1.3963    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0187   -0.7657    1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1005   -0.1964   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4182   -3.0372   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3551   -3.1642    1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7082   -2.2501   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4447   -4.1019    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161   -0.6766    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539    0.2549    0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3244    0.1170    2.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8974   -1.9484    2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1849   -1.8578    1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814   -2.8919    2.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482   -1.2350    3.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747   -2.3714   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -4.3205    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3040   -2.8129   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0475   -1.3058   -2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4904   -0.7898    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6407   -2.6148    1.0968 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 15 27  1  0
 27 28  2  0
 11 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 31  3  1  0
 41 32  1  0
 30  7  1  0
 28 12  1  0
 25 17  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  6 47  1  0
 10 48  1  0
 13 49  1  0
 14 50  1  0
 17 51  1  1
 19 52  1  6
 20 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  1
 22 57  1  0
 23 58  1  6
 24 59  1  0
 25 60  1  6
 26 61  1  0
 27 62  1  0
 28 63  1  0
 32 64  1  1
 34 65  1  1
 35 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  6
 38 70  1  0
 39 71  1  6
 40 72  1  0
 41 73  1  6
 42 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₃₂O₁₄

Average Molecular Weight

592.5453

Monoisotopic Molecular Weight

592.179205732

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C2C(=O)C=C(OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C=C1

InChI Identifier

InChI=1S/C28H32O14/c1-10-20(32)22(34)25(37)28(39-10)40-12-5-3-11(4-6-12)15-7-13(30)18-14(31)8-16(38-2)19(26(18)41-15)27-24(36)23(35)21(33)17(9-29)42-27/h3-8,10,17,20-25,27-29,31-37H,9H2,1-2H3/t10-,17+,20-,21+,22+,23-,24+,25+,27-,28-/m0/s1

InChI Key

UBQFTUKECDKZPS-UBCYTGTBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-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 C-glycosides

Alternative Parents

Substituents

Flavonoid c-glycoside
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Chromone
Methoxyphenol
Benzopyran
1-benzopyran
Phenoxy compound
Methoxybenzene
Anisole
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Benzenoid
Monocyclic benzene moiety
Oxane
Pyran
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Cyclic ketone
1,2-diol
Ketone
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Carbonyl group
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0301876)

Food

Cereal and cereal product

Cereal

Oat (FooDB: FOOD00022)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.12	ALOGPS
logP	-1.1	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	8.51	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	225.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	141.12 m³·mol⁻¹	ChemAxon
Polarizability	57.8 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	235.583	32859911
AllCCS	[M+H-H2O]+	234.126	32859911
AllCCS	[M+Na]+	237.275	32859911
AllCCS	[M+NH4]+	236.902	32859911
AllCCS	[M-H]-	233.512	32859911
AllCCS	[M+Na-2H]-	236.154	32859911
AllCCS	[M+HCOO]-	239.197	32859911
DeepCCS	[M+H]+	222.158	30932474
DeepCCS	[M-H]-	220.328	30932474
DeepCCS	[M-2H]-	254.36	30932474
DeepCCS	[M+Na]+	228.381	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.4988 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.59 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2118.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	203.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	118.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	188.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	85.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	336.3 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	396.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	442.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	735.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	408.2 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	1281.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	272.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	279.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	398.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	336.6 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	151.0 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isoswertisin 4'-rhamnoside,2TMS,isomer #22	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4934.1	Semi standard non polar	33892256
Isoswertisin 4'-rhamnoside,2TMS,isomer #22	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4720.6	Standard non polar	33892256
Isoswertisin 4'-rhamnoside,2TMS,isomer #22	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	6879.5	Standard polar	33892256
Isoswertisin 4'-rhamnoside,3TMS,isomer #21	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4784.2	Semi standard non polar	33892256
Isoswertisin 4'-rhamnoside,3TMS,isomer #21	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4680.0	Standard non polar	33892256
Isoswertisin 4'-rhamnoside,3TMS,isomer #21	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	6427.9	Standard polar	33892256
Isoswertisin 4'-rhamnoside,3TMS,isomer #36	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4769.5	Semi standard non polar	33892256
Isoswertisin 4'-rhamnoside,3TMS,isomer #36	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4754.2	Standard non polar	33892256
Isoswertisin 4'-rhamnoside,3TMS,isomer #36	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	6488.1	Standard polar	33892256
Isoswertisin 4'-rhamnoside,3TMS,isomer #46	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4780.5	Semi standard non polar	33892256
Isoswertisin 4'-rhamnoside,3TMS,isomer #46	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4681.3	Standard non polar	33892256
Isoswertisin 4'-rhamnoside,3TMS,isomer #46	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	6401.5	Standard polar	33892256
Isoswertisin 4'-rhamnoside,3TMS,isomer #49	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4763.5	Semi standard non polar	33892256
Isoswertisin 4'-rhamnoside,3TMS,isomer #49	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4714.1	Standard non polar	33892256
Isoswertisin 4'-rhamnoside,3TMS,isomer #49	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	6364.6	Standard polar	33892256
Isoswertisin 4'-rhamnoside,3TMS,isomer #51	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4735.1	Semi standard non polar	33892256
Isoswertisin 4'-rhamnoside,3TMS,isomer #51	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4706.9	Standard non polar	33892256
Isoswertisin 4'-rhamnoside,3TMS,isomer #51	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	6369.2	Standard polar	33892256
Isoswertisin 4'-rhamnoside,3TMS,isomer #52	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[Si](C)(C)C)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4757.3	Semi standard non polar	33892256
Isoswertisin 4'-rhamnoside,3TMS,isomer #52	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[Si](C)(C)C)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4717.2	Standard non polar	33892256
Isoswertisin 4'-rhamnoside,3TMS,isomer #52	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[Si](C)(C)C)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	6404.7	Standard polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #15	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4672.9	Semi standard non polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #15	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4679.9	Standard non polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #15	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	6030.7	Standard polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #25	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4654.0	Semi standard non polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #25	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4669.7	Standard non polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #25	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	6046.7	Standard polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #31	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[Si](C)(C)C)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4664.4	Semi standard non polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #31	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[Si](C)(C)C)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4683.7	Standard non polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #31	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[Si](C)(C)C)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	6075.7	Standard polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #34	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4679.8	Semi standard non polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #34	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4711.0	Standard non polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #34	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	6136.2	Standard polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #35	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4689.2	Semi standard non polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #35	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4653.6	Standard non polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #35	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	6068.9	Standard polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #45	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4666.9	Semi standard non polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #45	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4735.9	Standard non polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #45	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	6064.3	Standard polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #51	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4640.3	Semi standard non polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #51	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4727.7	Standard non polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #51	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	6079.0	Standard polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #54	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[Si](C)(C)C)C=C3)OC2=C1[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4662.0	Semi standard non polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #54	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[Si](C)(C)C)C=C3)OC2=C1[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4738.9	Standard non polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #54	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[Si](C)(C)C)C=C3)OC2=C1[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	6110.2	Standard polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #55	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4710.6	Semi standard non polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #55	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4710.8	Standard non polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #55	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	6092.3	Standard polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #61	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4669.1	Semi standard non polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #61	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4682.0	Standard non polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #61	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5994.9	Standard polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #64	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4641.4	Semi standard non polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #64	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4672.0	Standard non polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #64	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	6010.8	Standard polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #65	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[Si](C)(C)C)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4666.6	Semi standard non polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #65	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[Si](C)(C)C)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4686.0	Standard non polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #65	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[Si](C)(C)C)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	6041.5	Standard polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #67	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4646.4	Semi standard non polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #67	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4679.7	Standard non polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #67	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5995.4	Standard polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #68	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]4O[Si](C)(C)C)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4659.0	Semi standard non polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #68	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]4O[Si](C)(C)C)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4703.7	Standard non polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #68	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]4O[Si](C)(C)C)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5983.4	Standard polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #69	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4656.0	Semi standard non polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #69	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4672.7	Standard non polar	33892256
Isoswertisin 4'-rhamnoside,4TMS,isomer #69	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	6046.5	Standard polar	33892256
Isoswertisin 4'-rhamnoside,2TBDMS,isomer #22	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	5338.5	Semi standard non polar	33892256
Isoswertisin 4'-rhamnoside,2TBDMS,isomer #22	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	5176.0	Standard non polar	33892256
Isoswertisin 4'-rhamnoside,2TBDMS,isomer #22	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	6782.7	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoswertisin 4'-rhamnoside 10V, Positive-QTOF	splash10-004j-0100960000-08c6de6e6c33d8ea1eef	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoswertisin 4'-rhamnoside 20V, Positive-QTOF	splash10-004j-0200900000-45b73f6c7924d831de6f	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoswertisin 4'-rhamnoside 40V, Positive-QTOF	splash10-03fs-2329600000-07da69034fc22f03296c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoswertisin 4'-rhamnoside 10V, Negative-QTOF	splash10-0006-1100590000-33d621691a2d772fca2d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoswertisin 4'-rhamnoside 20V, Negative-QTOF	splash10-0092-3203930000-9f360399487226326f3e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoswertisin 4'-rhamnoside 40V, Negative-QTOF	splash10-06vj-5115900000-64b9b5c97576302ca02e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoswertisin 4'-rhamnoside 10V, Positive-QTOF	splash10-0006-0000090000-6f7833ca44a45ce3ee8e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoswertisin 4'-rhamnoside 20V, Positive-QTOF	splash10-0006-0000090000-4a4852db8bf6ed0d3aa0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoswertisin 4'-rhamnoside 40V, Positive-QTOF	splash10-0ufr-0205190000-00b1aafc4192a589a80f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoswertisin 4'-rhamnoside 10V, Negative-QTOF	splash10-0006-0000090000-7a8531659d719ef61392	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoswertisin 4'-rhamnoside 20V, Negative-QTOF	splash10-002g-0000090000-8b627afe2f1a73fec36f	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB001560

KNApSAcK ID

Not Available

Chemspider ID

59696202

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Isoswertisin 4'-rhamnoside (HMDB0301876)

MOL for HMDB0301876 (Isoswertisin 4'-rhamnoside)

3D MOL for HMDB0301876 (Isoswertisin 4'-rhamnoside)

3D SDF for HMDB0301876 (Isoswertisin 4'-rhamnoside)

3D-SDF for HMDB0301876 (Isoswertisin 4'-rhamnoside)

PDB for HMDB0301876 (Isoswertisin 4'-rhamnoside)

3D PDB for HMDB0301876 (Isoswertisin 4'-rhamnoside)

SMILES for HMDB0301876 (Isoswertisin 4'-rhamnoside)

INCHI for HMDB0301876 (Isoswertisin 4'-rhamnoside)

Structure for HMDB0301876 (Isoswertisin 4'-rhamnoside)

3D Structure for HMDB0301876 (Isoswertisin 4'-rhamnoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra