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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 23:10:07 UTC

Update Date

2021-09-23 23:10:08 UTC

HMDB ID

HMDB0303081

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isorhamnetin 3-neohesperoside

Description

Isorhamnetin 3-neohesperoside is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Isorhamnetin 3-neohesperoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Isorhamnetin 3-neohesperoside can be found in corn, which makes isorhamnetin 3-neohesperoside a potential biomarker for the consumption of this food product.

Structure

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


  Mrv1533007141517462D          

 54 58  0  0  1  0            999 V2000
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
   -0.7145   -1.2375    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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  1  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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  2  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
    6.4302   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    6.4302   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  1  1  6  0  0  0
 10  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 13  6  1  0  0  0  0
 14  5  1  0  0  0  0
 14 12  2  0  0  0  0
 15  7  2  0  0  0  0
 16  8  1  1  0  0  0
 17 13  2  0  0  0  0
 17 15  1  0  0  0  0
 18  9  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 10  1  0  0  0  0
 25 20  1  0  0  0  0
 25 24  2  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 26  1  0  0  0  0
 29  8  1  0  0  0  0
 30 11  1  0  0  0  0
 31 12  1  0  0  0  0
 32 13  1  0  0  0  0
 18 33  1  1  0  0  0
 19 34  1  6  0  0  0
 35 20  2  0  0  0  0
 21 36  1  1  0  0  0
 22 37  1  6  0  0  0
 23 38  1  6  0  0  0
 39  2  1  0  0  0  0
 39 14  1  0  0  0  0
 40  9  1  0  0  0  0
 40 27  1  0  0  0  0
 41 15  1  0  0  0  0
 41 24  1  0  0  0  0
 42 16  1  0  0  0  0
 42 28  1  0  0  0  0
 43 25  1  0  0  0  0
 28 43  1  1  0  0  0
 26 44  1  6  0  0  0
 27 44  1  1  0  0  0
  9 45  1  1  0  0  0
 16 46  1  6  0  0  0
 18 47  1  6  0  0  0
 19 48  1  1  0  0  0
 21 49  1  1  0  0  0
 22 50  1  6  0  0  0
 23 51  1  1  0  0  0
 26 52  1  1  0  0  0
 27 53  1  6  0  0  0
 28 54  1  6  0  0  0
M  END

HMDB0303081
     RDKit          3D
Isorhamnetin 3-neohesperoside
 76 80  0  0  0  0  0  0  0  0999 V2000
    0.0075    3.8814   -0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    4.3081   -0.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817    3.4443   -0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    2.0732   -0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752    1.1537   -0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166   -0.2886   -0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9825   -1.0287   -1.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729   -2.3279   -1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1068   -3.0365   -1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1129   -4.4022   -1.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2871   -5.0868   -2.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9866   -5.1321   -1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8078   -4.4435   -1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936   -5.1677   -0.9212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8215   -3.0655   -1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199   -2.3254   -0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597   -2.9054   -0.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483   -0.9238   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5582   -0.2591   -0.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -0.0974    1.0827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4453    1.1416    1.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183    1.2723    2.9306 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8468    2.5371    3.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926    3.6736    2.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6170    0.1031    3.5937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2607   -0.4846    4.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680   -0.9459    2.7546 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5579   -1.2568    3.1859 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -0.4669    1.3238 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7409   -1.3276    0.4040 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761   -0.7973   -0.3053 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4619   -0.6118   -1.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329    0.2049   -2.3049 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7326    1.6192   -2.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480    0.2008   -1.8873 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6161   -0.0145   -2.9748 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329   -0.7156   -0.7942 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5828   -0.0357    0.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0289   -1.6458   -0.3407 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2969   -2.2278    0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880    1.6473   -0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6836    2.9860   -0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6709    3.9189   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8702    5.2806   -0.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    3.3105    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614    3.2203   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359    4.7896   -0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560    1.7604   -0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0035   -2.4896   -1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2852   -6.0747   -2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9472   -6.2173   -1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826   -5.0239   -0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8442   -0.8028    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232    1.5151    3.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743    2.5270    2.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233    2.6582    4.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680    4.4622    2.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    0.5053    4.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749    0.0825    5.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075   -1.8643    2.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678   -1.6331    4.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432    0.4800    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001    0.2430    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974   -0.0848   -3.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526    2.0237   -1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2599    2.2589   -3.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888    1.4876   -2.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037    1.2509   -1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347   -0.4565   -2.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9935   -1.3854   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4052    0.4603    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084   -2.4032   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305   -3.0416    0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2001    0.9383   -0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7102    3.3530   -0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7687    5.7253   -0.5123 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
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 32 33  1  0
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 37 39  1  0
 39 40  1  0
  5 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43  3  1  0
 18  6  2  0
 29 20  1  0
 39 31  1  0
 15  8  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  9 49  1  0
 11 50  1  0
 12 51  1  0
 14 52  1  0
 20 53  1  1
 22 54  1  1
 23 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  1
 26 59  1  0
 27 60  1  6
 28 61  1  0
 29 62  1  1
 31 63  1  1
 33 64  1  6
 34 65  1  0
 34 66  1  0
 34 67  1  0
 35 68  1  1
 36 69  1  0
 37 70  1  6
 38 71  1  0
 39 72  1  6
 40 73  1  0
 41 74  1  0
 42 75  1  0
 44 76  1  0
M  END


  Mrv1533007141517462D          

 54 58  0  0  1  0            999 V2000
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
   -0.7145   -1.2375    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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  1  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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  2  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
    6.4302   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    6.4302   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  1  1  6  0  0  0
 10  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 13  6  1  0  0  0  0
 14  5  1  0  0  0  0
 14 12  2  0  0  0  0
 15  7  2  0  0  0  0
 16  8  1  1  0  0  0
 17 13  2  0  0  0  0
 17 15  1  0  0  0  0
 18  9  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 10  1  0  0  0  0
 25 20  1  0  0  0  0
 25 24  2  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 26  1  0  0  0  0
 29  8  1  0  0  0  0
 30 11  1  0  0  0  0
 31 12  1  0  0  0  0
 32 13  1  0  0  0  0
 18 33  1  1  0  0  0
 19 34  1  6  0  0  0
 35 20  2  0  0  0  0
 21 36  1  1  0  0  0
 22 37  1  6  0  0  0
 23 38  1  6  0  0  0
 39  2  1  0  0  0  0
 39 14  1  0  0  0  0
 40  9  1  0  0  0  0
 40 27  1  0  0  0  0
 41 15  1  0  0  0  0
 41 24  1  0  0  0  0
 42 16  1  0  0  0  0
 42 28  1  0  0  0  0
 43 25  1  0  0  0  0
 28 43  1  1  0  0  0
 26 44  1  6  0  0  0
 27 44  1  1  0  0  0
  9 45  1  1  0  0  0
 16 46  1  6  0  0  0
 18 47  1  6  0  0  0
 19 48  1  1  0  0  0
 21 49  1  1  0  0  0
 22 50  1  6  0  0  0
 23 51  1  1  0  0  0
 26 52  1  1  0  0  0
 27 53  1  6  0  0  0
 28 54  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0303081

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(C)O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(OC)=C(O)C=C3)O[C@]([H])(CO)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O16/c1-9-18(33)21(36)23(38)27(40-9)44-26-22(37)19(34)16(8-29)42-28(26)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,26+,27-,28-/m0/s1

> <INCHI_KEY>
QHLKSZBFIJJREC-SPSUIZEHSA-N

> <FORMULA>
C28H32O16

> <MOLECULAR_WEIGHT>
624.548

> <EXACT_MASS>
624.16903495

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
59.296051009770835

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
-0.7228669189999998

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.934079363914521

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3742878219041375

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294490695

> <JCHEM_POLAR_SURFACE_AREA>
254.51999999999992

> <JCHEM_REFRACTIVITY>
144.6274

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.67e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303081
     RDKit          3D
Isorhamnetin 3-neohesperoside
 76 80  0  0  0  0  0  0  0  0999 V2000
    0.0075    3.8814   -0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    4.3081   -0.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817    3.4443   -0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    2.0732   -0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752    1.1537   -0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166   -0.2886   -0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9825   -1.0287   -1.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729   -2.3279   -1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1068   -3.0365   -1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1129   -4.4022   -1.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2871   -5.0868   -2.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9866   -5.1321   -1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8078   -4.4435   -1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936   -5.1677   -0.9212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8215   -3.0655   -1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199   -2.3254   -0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597   -2.9054   -0.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483   -0.9238   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5582   -0.2591   -0.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -0.0974    1.0827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4453    1.1416    1.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183    1.2723    2.9306 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8468    2.5371    3.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926    3.6736    2.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6170    0.1031    3.5937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2607   -0.4846    4.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680   -0.9459    2.7546 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5579   -1.2568    3.1859 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -0.4669    1.3238 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7409   -1.3276    0.4040 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761   -0.7973   -0.3053 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4619   -0.6118   -1.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329    0.2049   -2.3049 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7326    1.6192   -2.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480    0.2008   -1.8873 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6161   -0.0145   -2.9748 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329   -0.7156   -0.7942 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5828   -0.0357    0.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0289   -1.6458   -0.3407 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2969   -2.2278    0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880    1.6473   -0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6836    2.9860   -0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6709    3.9189   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8702    5.2806   -0.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    3.3105    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614    3.2203   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359    4.7896   -0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560    1.7604   -0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0035   -2.4896   -1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2852   -6.0747   -2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9472   -6.2173   -1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826   -5.0239   -0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8442   -0.8028    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232    1.5151    3.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743    2.5270    2.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233    2.6582    4.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680    4.4622    2.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    0.5053    4.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749    0.0825    5.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075   -1.8643    2.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678   -1.6331    4.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432    0.4800    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001    0.2430    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974   -0.0848   -3.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526    2.0237   -1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2599    2.2589   -3.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888    1.4876   -2.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037    1.2509   -1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347   -0.4565   -2.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9935   -1.3854   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4052    0.4603    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084   -2.4032   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305   -3.0416    0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2001    0.9383   -0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7102    3.3530   -0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7687    5.7253   -0.5123 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
  5 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43  3  1  0
 18  6  2  0
 29 20  1  0
 39 31  1  0
 15  8  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  9 49  1  0
 11 50  1  0
 12 51  1  0
 14 52  1  0
 20 53  1  1
 22 54  1  1
 23 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  1
 26 59  1  0
 27 60  1  6
 28 61  1  0
 29 62  1  1
 31 63  1  1
 33 64  1  6
 34 65  1  0
 34 66  1  0
 34 67  1  0
 35 68  1  1
 36 69  1  0
 37 70  1  6
 38 71  1  0
 39 72  1  6
 40 73  1  0
 41 74  1  0
 42 75  1  0
 44 76  1  0
M  END

HEADER    PROTEIN                                 14-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-JUL-15         0                                  
HETATM    1  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   45  H   UNK     0      12.003  -8.470   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.001  -8.470   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      13.337  -6.160   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.668  -8.470   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      10.669  -6.160   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.335  -6.160   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      12.003  -3.850   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       8.002  -6.160   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       9.336  -3.850   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.668  -3.850   0.000  0.00  0.00           H+0
CONECT    1    9                                                            
CONECT    2   39                                                            
CONECT    3    4   10                                                       
CONECT    4    3   12                                                       
CONECT    5   10   14                                                       
CONECT    6   11   13                                                       
CONECT    7   11   15                                                       
CONECT    8   16   29                                                       
CONECT    9    1   18   40   45                                             
CONECT   10    3    5   24                                                  
CONECT   11    6    7   30                                                  
CONECT   12    4   14   31                                                  
CONECT   13    6   17   32                                                  
CONECT   14    5   12   39                                                  
CONECT   15    7   17   41                                                  
CONECT   16    8   19   42   46                                             
CONECT   17   13   15   20                                                  
CONECT   18    9   21   33   47                                             
CONECT   19   16   22   34   48                                             
CONECT   20   17   25   35                                                  
CONECT   21   18   23   36   49                                             
CONECT   22   19   26   37   50                                             
CONECT   23   21   27   38   51                                             
CONECT   24   10   25   41                                                  
CONECT   25   20   24   43                                                  
CONECT   26   22   28   44   52                                             
CONECT   27   23   40   44   53                                             
CONECT   28   26   42   43   54                                             
CONECT   29    8                                                            
CONECT   30   11                                                            
CONECT   31   12                                                            
CONECT   32   13                                                            
CONECT   33   18                                                            
CONECT   34   19                                                            
CONECT   35   20                                                            
CONECT   36   21                                                            
CONECT   37   22                                                            
CONECT   38   23                                                            
CONECT   39    2   14                                                       
CONECT   40    9   27                                                       
CONECT   41   15   24                                                       
CONECT   42   16   28                                                       
CONECT   43   25   28                                                       
CONECT   44   26   27                                                       
CONECT   45    9                                                            
CONECT   46   16                                                            
CONECT   47   18                                                            
CONECT   48   19                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   26                                                            
CONECT   53   27                                                            
CONECT   54   28                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

COMPND    HMDB0303081
HETATM    1  C1  UNL     1       0.007   3.881  -0.821  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.318   4.308  -0.736  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.382   3.444  -0.752  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.095   2.073  -0.853  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.075   1.154  -0.876  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.917  -0.289  -0.926  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.982  -1.029  -1.269  1.00  0.00           O  
HETATM    8  C6  UNL     1      -3.973  -2.328  -1.354  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.107  -3.037  -1.714  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.113  -4.402  -1.809  1.00  0.00           C  
HETATM   11  O3  UNL     1      -6.287  -5.087  -2.180  1.00  0.00           O  
HETATM   12  C9  UNL     1      -3.987  -5.132  -1.550  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.808  -4.443  -1.178  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.694  -5.168  -0.921  1.00  0.00           O  
HETATM   15  C11 UNL     1      -2.821  -3.066  -1.087  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.720  -2.325  -0.732  1.00  0.00           C  
HETATM   17  O5  UNL     1      -0.660  -2.905  -0.481  1.00  0.00           O  
HETATM   18  C13 UNL     1      -1.748  -0.924  -0.644  1.00  0.00           C  
HETATM   19  O6  UNL     1      -0.558  -0.259  -0.253  1.00  0.00           O  
HETATM   20  C14 UNL     1      -0.214  -0.097   1.083  1.00  0.00           C  
HETATM   21  O7  UNL     1      -0.445   1.142   1.646  1.00  0.00           O  
HETATM   22  C15 UNL     1       0.018   1.272   2.931  1.00  0.00           C  
HETATM   23  C16 UNL     1       0.847   2.537   3.052  1.00  0.00           C  
HETATM   24  O8  UNL     1       0.093   3.674   2.749  1.00  0.00           O  
HETATM   25  C17 UNL     1       0.617   0.103   3.594  1.00  0.00           C  
HETATM   26  O9  UNL     1      -0.261  -0.485   4.548  1.00  0.00           O  
HETATM   27  C18 UNL     1       1.268  -0.946   2.755  1.00  0.00           C  
HETATM   28  O10 UNL     1       2.558  -1.257   3.186  1.00  0.00           O  
HETATM   29  C19 UNL     1       1.236  -0.467   1.324  1.00  0.00           C  
HETATM   30  O11 UNL     1       1.741  -1.328   0.404  1.00  0.00           O  
HETATM   31  C20 UNL     1       2.776  -0.797  -0.305  1.00  0.00           C  
HETATM   32  O12 UNL     1       2.462  -0.612  -1.661  1.00  0.00           O  
HETATM   33  C21 UNL     1       3.333   0.205  -2.305  1.00  0.00           C  
HETATM   34  C22 UNL     1       2.733   1.619  -2.296  1.00  0.00           C  
HETATM   35  C23 UNL     1       4.748   0.201  -1.887  1.00  0.00           C  
HETATM   36  O13 UNL     1       5.616  -0.015  -2.975  1.00  0.00           O  
HETATM   37  C24 UNL     1       5.133  -0.716  -0.794  1.00  0.00           C  
HETATM   38  O14 UNL     1       5.583  -0.036   0.345  1.00  0.00           O  
HETATM   39  C25 UNL     1       4.029  -1.646  -0.341  1.00  0.00           C  
HETATM   40  O15 UNL     1       4.297  -2.228   0.864  1.00  0.00           O  
HETATM   41  C26 UNL     1      -4.388   1.647  -0.796  1.00  0.00           C  
HETATM   42  C27 UNL     1      -4.684   2.986  -0.696  1.00  0.00           C  
HETATM   43  C28 UNL     1      -3.671   3.919  -0.672  1.00  0.00           C  
HETATM   44  O16 UNL     1      -3.870   5.281  -0.575  1.00  0.00           O  
HETATM   45  H1  UNL     1       0.373   3.311   0.051  1.00  0.00           H  
HETATM   46  H2  UNL     1       0.161   3.220  -1.704  1.00  0.00           H  
HETATM   47  H3  UNL     1       0.636   4.790  -0.983  1.00  0.00           H  
HETATM   48  H4  UNL     1      -1.056   1.760  -0.935  1.00  0.00           H  
HETATM   49  H5  UNL     1      -6.003  -2.490  -1.923  1.00  0.00           H  
HETATM   50  H6  UNL     1      -6.285  -6.075  -2.248  1.00  0.00           H  
HETATM   51  H7  UNL     1      -3.947  -6.217  -1.613  1.00  0.00           H  
HETATM   52  H8  UNL     1      -0.783  -5.024  -0.657  1.00  0.00           H  
HETATM   53  H9  UNL     1      -0.844  -0.803   1.664  1.00  0.00           H  
HETATM   54  H10 UNL     1      -0.923   1.515   3.529  1.00  0.00           H  
HETATM   55  H11 UNL     1       1.774   2.527   2.477  1.00  0.00           H  
HETATM   56  H12 UNL     1       1.123   2.658   4.141  1.00  0.00           H  
HETATM   57  H13 UNL     1       0.668   4.462   2.661  1.00  0.00           H  
HETATM   58  H14 UNL     1       1.449   0.505   4.260  1.00  0.00           H  
HETATM   59  H15 UNL     1      -0.275   0.082   5.374  1.00  0.00           H  
HETATM   60  H16 UNL     1       0.607  -1.864   2.849  1.00  0.00           H  
HETATM   61  H17 UNL     1       2.468  -1.633   4.095  1.00  0.00           H  
HETATM   62  H18 UNL     1       1.843   0.480   1.251  1.00  0.00           H  
HETATM   63  H19 UNL     1       3.000   0.243   0.062  1.00  0.00           H  
HETATM   64  H20 UNL     1       3.297  -0.085  -3.400  1.00  0.00           H  
HETATM   65  H21 UNL     1       2.653   2.024  -1.287  1.00  0.00           H  
HETATM   66  H22 UNL     1       3.260   2.259  -3.025  1.00  0.00           H  
HETATM   67  H23 UNL     1       1.689   1.488  -2.693  1.00  0.00           H  
HETATM   68  H24 UNL     1       5.004   1.251  -1.549  1.00  0.00           H  
HETATM   69  H25 UNL     1       6.435  -0.457  -2.640  1.00  0.00           H  
HETATM   70  H26 UNL     1       5.994  -1.385  -1.090  1.00  0.00           H  
HETATM   71  H27 UNL     1       6.405   0.460   0.050  1.00  0.00           H  
HETATM   72  H28 UNL     1       3.908  -2.403  -1.171  1.00  0.00           H  
HETATM   73  H29 UNL     1       3.731  -3.042   0.955  1.00  0.00           H  
HETATM   74  H30 UNL     1      -5.200   0.938  -0.812  1.00  0.00           H  
HETATM   75  H31 UNL     1      -5.710   3.353  -0.634  1.00  0.00           H  
HETATM   76  H32 UNL     1      -4.769   5.725  -0.512  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3
CONECT    3    4    4   43
CONECT    4    5   48
CONECT    5    6   41   41
CONECT    6    7   18   18
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   49
CONECT   10   11   12   12
CONECT   11   50
CONECT   12   13   51
CONECT   13   14   15   15
CONECT   14   52
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20
CONECT   20   21   29   53
CONECT   21   22
CONECT   22   23   25   54
CONECT   23   24   55   56
CONECT   24   57
CONECT   25   26   27   58
CONECT   26   59
CONECT   27   28   29   60
CONECT   28   61
CONECT   29   30   62
CONECT   30   31
CONECT   31   32   39   63
CONECT   32   33
CONECT   33   34   35   64
CONECT   34   65   66   67
CONECT   35   36   37   68
CONECT   36   69
CONECT   37   38   39   70
CONECT   38   71
CONECT   39   40   72
CONECT   40   73
CONECT   41   42   74
CONECT   42   43   43   75
CONECT   43   44
CONECT   44   76
END

HMDB0303081
     RDKit          3D
Isorhamnetin 3-neohesperoside
 76 80  0  0  0  0  0  0  0  0999 V2000
    0.0075    3.8814   -0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    4.3081   -0.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817    3.4443   -0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    2.0732   -0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752    1.1537   -0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166   -0.2886   -0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9825   -1.0287   -1.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729   -2.3279   -1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1068   -3.0365   -1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1129   -4.4022   -1.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2871   -5.0868   -2.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9866   -5.1321   -1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8078   -4.4435   -1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936   -5.1677   -0.9212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8215   -3.0655   -1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199   -2.3254   -0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597   -2.9054   -0.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483   -0.9238   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5582   -0.2591   -0.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -0.0974    1.0827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4453    1.1416    1.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183    1.2723    2.9306 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8468    2.5371    3.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926    3.6736    2.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6170    0.1031    3.5937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2607   -0.4846    4.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680   -0.9459    2.7546 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5579   -1.2568    3.1859 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -0.4669    1.3238 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7409   -1.3276    0.4040 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761   -0.7973   -0.3053 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4619   -0.6118   -1.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329    0.2049   -2.3049 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7326    1.6192   -2.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480    0.2008   -1.8873 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6161   -0.0145   -2.9748 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329   -0.7156   -0.7942 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5828   -0.0357    0.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0289   -1.6458   -0.3407 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2969   -2.2278    0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880    1.6473   -0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6836    2.9860   -0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6709    3.9189   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8702    5.2806   -0.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    3.3105    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614    3.2203   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359    4.7896   -0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560    1.7604   -0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0035   -2.4896   -1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2852   -6.0747   -2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9472   -6.2173   -1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826   -5.0239   -0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8442   -0.8028    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232    1.5151    3.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743    2.5270    2.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233    2.6582    4.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680    4.4622    2.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    0.5053    4.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749    0.0825    5.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075   -1.8643    2.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678   -1.6331    4.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432    0.4800    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001    0.2430    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974   -0.0848   -3.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526    2.0237   -1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2599    2.2589   -3.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888    1.4876   -2.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037    1.2509   -1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347   -0.4565   -2.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9935   -1.3854   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4052    0.4603    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084   -2.4032   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305   -3.0416    0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2001    0.9383   -0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7102    3.3530   -0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7687    5.7253   -0.5123 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
  5 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43  3  1  0
 18  6  2  0
 29 20  1  0
 39 31  1  0
 15  8  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  9 49  1  0
 11 50  1  0
 12 51  1  0
 14 52  1  0
 20 53  1  1
 22 54  1  1
 23 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  1
 26 59  1  0
 27 60  1  6
 28 61  1  0
 29 62  1  1
 31 63  1  1
 33 64  1  6
 34 65  1  0
 34 66  1  0
 34 67  1  0
 35 68  1  1
 36 69  1  0
 37 70  1  6
 38 71  1  0
 39 72  1  6
 40 73  1  0
 41 74  1  0
 42 75  1  0
 44 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isorhamnetin 3-O-neohesperidoside	ChEMBL

Chemical Formula

C₂₈H₃₂O₁₆

Average Molecular Weight

624.548

Monoisotopic Molecular Weight

624.16903495

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H][C@@]1(C)O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(OC)=C(O)C=C3)O[C@]([H])(CO)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C28H32O16/c1-9-18(33)21(36)23(38)27(40-9)44-26-22(37)19(34)16(8-29)42-28(26)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,26+,27-,28-/m0/s1

InChI Key

QHLKSZBFIJJREC-SPSUIZEHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Pyranone
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyran
Oxane
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Oxacycle
Ether
Polyol
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)

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	0.15	ALOGPS
logP	-0.72	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	254.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	144.63 m³·mol⁻¹	ChemAxon
Polarizability	59.3 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]+	234.912	32859911
AllCCS	[M+H-H2O]+	233.803	32859911
AllCCS	[M+Na]+	236.18	32859911
AllCCS	[M+NH4]+	235.902	32859911
AllCCS	[M-H]-	232.31	32859911
AllCCS	[M+Na-2H]-	234.638	32859911
AllCCS	[M+HCOO]-	237.33	32859911
DeepCCS	[M+H]+	217.629	30932474
DeepCCS	[M-H]-	215.233	30932474
DeepCCS	[M-2H]-	249.026	30932474
DeepCCS	[M+Na]+	223.562	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isorhamnetin 3-neohesperoside,2TMS,isomer #27	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4962.6	Semi standard non polar	33892256
Isorhamnetin 3-neohesperoside,2TMS,isomer #27	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4650.1	Standard non polar	33892256
Isorhamnetin 3-neohesperoside,2TMS,isomer #27	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	7605.9	Standard polar	33892256
Isorhamnetin 3-neohesperoside,2TMS,isomer #31	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4966.6	Semi standard non polar	33892256
Isorhamnetin 3-neohesperoside,2TMS,isomer #31	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4692.3	Standard non polar	33892256
Isorhamnetin 3-neohesperoside,2TMS,isomer #31	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	7610.0	Standard polar	33892256
Isorhamnetin 3-neohesperoside,3TMS,isomer #14	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4863.7	Semi standard non polar	33892256
Isorhamnetin 3-neohesperoside,3TMS,isomer #14	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4594.6	Standard non polar	33892256
Isorhamnetin 3-neohesperoside,3TMS,isomer #14	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	6979.7	Standard polar	33892256
Isorhamnetin 3-neohesperoside,3TMS,isomer #19	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4864.0	Semi standard non polar	33892256
Isorhamnetin 3-neohesperoside,3TMS,isomer #19	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4629.7	Standard non polar	33892256
Isorhamnetin 3-neohesperoside,3TMS,isomer #19	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	6959.4	Standard polar	33892256
Isorhamnetin 3-neohesperoside,3TMS,isomer #35	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4836.2	Semi standard non polar	33892256
Isorhamnetin 3-neohesperoside,3TMS,isomer #35	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4580.7	Standard non polar	33892256
Isorhamnetin 3-neohesperoside,3TMS,isomer #35	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	7019.4	Standard polar	33892256
Isorhamnetin 3-neohesperoside,3TMS,isomer #40	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4841.5	Semi standard non polar	33892256
Isorhamnetin 3-neohesperoside,3TMS,isomer #40	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4617.7	Standard non polar	33892256
Isorhamnetin 3-neohesperoside,3TMS,isomer #40	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	7001.5	Standard polar	33892256
Isorhamnetin 3-neohesperoside,3TMS,isomer #55	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4888.1	Semi standard non polar	33892256
Isorhamnetin 3-neohesperoside,3TMS,isomer #55	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4576.3	Standard non polar	33892256
Isorhamnetin 3-neohesperoside,3TMS,isomer #55	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	6907.4	Standard polar	33892256
Isorhamnetin 3-neohesperoside,3TMS,isomer #59	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4896.8	Semi standard non polar	33892256
Isorhamnetin 3-neohesperoside,3TMS,isomer #59	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4613.0	Standard non polar	33892256
Isorhamnetin 3-neohesperoside,3TMS,isomer #59	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	6881.2	Standard polar	33892256
Isorhamnetin 3-neohesperoside,3TMS,isomer #65	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4890.1	Semi standard non polar	33892256
Isorhamnetin 3-neohesperoside,3TMS,isomer #65	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4612.7	Standard non polar	33892256
Isorhamnetin 3-neohesperoside,3TMS,isomer #65	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	7058.5	Standard polar	33892256
Isorhamnetin 3-neohesperoside,3TMS,isomer #69	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4865.6	Semi standard non polar	33892256
Isorhamnetin 3-neohesperoside,3TMS,isomer #69	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4649.8	Standard non polar	33892256
Isorhamnetin 3-neohesperoside,3TMS,isomer #69	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	7049.4	Standard polar	33892256
Isorhamnetin 3-neohesperoside,3TMS,isomer #75	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4861.8	Semi standard non polar	33892256
Isorhamnetin 3-neohesperoside,3TMS,isomer #75	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4592.6	Standard non polar	33892256
Isorhamnetin 3-neohesperoside,3TMS,isomer #75	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	6939.4	Standard polar	33892256
Isorhamnetin 3-neohesperoside,3TMS,isomer #76	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4831.8	Semi standard non polar	33892256
Isorhamnetin 3-neohesperoside,3TMS,isomer #76	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4584.7	Standard non polar	33892256
Isorhamnetin 3-neohesperoside,3TMS,isomer #76	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	6916.0	Standard polar	33892256
Isorhamnetin 3-neohesperoside,3TMS,isomer #77	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4849.3	Semi standard non polar	33892256
Isorhamnetin 3-neohesperoside,3TMS,isomer #77	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4578.9	Standard non polar	33892256
Isorhamnetin 3-neohesperoside,3TMS,isomer #77	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	6969.2	Standard polar	33892256
Isorhamnetin 3-neohesperoside,3TMS,isomer #81	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4849.1	Semi standard non polar	33892256
Isorhamnetin 3-neohesperoside,3TMS,isomer #81	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4595.4	Standard non polar	33892256
Isorhamnetin 3-neohesperoside,3TMS,isomer #81	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	6927.5	Standard polar	33892256
Isorhamnetin 3-neohesperoside,3TMS,isomer #82	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4853.0	Semi standard non polar	33892256
Isorhamnetin 3-neohesperoside,3TMS,isomer #82	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4604.0	Standard non polar	33892256
Isorhamnetin 3-neohesperoside,3TMS,isomer #82	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	6915.0	Standard polar	33892256
Isorhamnetin 3-neohesperoside,1TBDMS,isomer #6	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5321.3	Semi standard non polar	33892256
Isorhamnetin 3-neohesperoside,1TBDMS,isomer #6	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4945.2	Standard non polar	33892256
Isorhamnetin 3-neohesperoside,1TBDMS,isomer #6	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	8200.2	Standard polar	33892256
Isorhamnetin 3-neohesperoside,2TBDMS,isomer #11	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	5369.0	Semi standard non polar	33892256
Isorhamnetin 3-neohesperoside,2TBDMS,isomer #11	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	5069.5	Standard non polar	33892256
Isorhamnetin 3-neohesperoside,2TBDMS,isomer #11	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	7362.4	Standard polar	33892256
Isorhamnetin 3-neohesperoside,2TBDMS,isomer #18	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5385.2	Semi standard non polar	33892256
Isorhamnetin 3-neohesperoside,2TBDMS,isomer #18	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5073.1	Standard non polar	33892256
Isorhamnetin 3-neohesperoside,2TBDMS,isomer #18	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	7261.4	Standard polar	33892256
Isorhamnetin 3-neohesperoside,2TBDMS,isomer #23	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5359.3	Semi standard non polar	33892256
Isorhamnetin 3-neohesperoside,2TBDMS,isomer #23	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5099.2	Standard non polar	33892256
Isorhamnetin 3-neohesperoside,2TBDMS,isomer #23	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	7419.9	Standard polar	33892256
Isorhamnetin 3-neohesperoside,2TBDMS,isomer #27	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5351.5	Semi standard non polar	33892256
Isorhamnetin 3-neohesperoside,2TBDMS,isomer #27	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5050.6	Standard non polar	33892256
Isorhamnetin 3-neohesperoside,2TBDMS,isomer #27	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	7320.4	Standard polar	33892256
Isorhamnetin 3-neohesperoside,2TBDMS,isomer #31	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5361.8	Semi standard non polar	33892256
Isorhamnetin 3-neohesperoside,2TBDMS,isomer #31	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5089.0	Standard non polar	33892256
Isorhamnetin 3-neohesperoside,2TBDMS,isomer #31	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	7296.7	Standard polar	33892256
Isorhamnetin 3-neohesperoside,2TBDMS,isomer #32	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5340.7	Semi standard non polar	33892256
Isorhamnetin 3-neohesperoside,2TBDMS,isomer #32	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5076.2	Standard non polar	33892256
Isorhamnetin 3-neohesperoside,2TBDMS,isomer #32	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	7275.6	Standard polar	33892256
Isorhamnetin 3-neohesperoside,2TBDMS,isomer #33	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5352.9	Semi standard non polar	33892256
Isorhamnetin 3-neohesperoside,2TBDMS,isomer #33	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5073.6	Standard non polar	33892256
Isorhamnetin 3-neohesperoside,2TBDMS,isomer #33	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	7324.5	Standard polar	33892256
Isorhamnetin 3-neohesperoside,2TBDMS,isomer #4	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5381.8	Semi standard non polar	33892256
Isorhamnetin 3-neohesperoside,2TBDMS,isomer #4	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5080.1	Standard non polar	33892256
Isorhamnetin 3-neohesperoside,2TBDMS,isomer #4	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	7326.6	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 - Isorhamnetin 3-neohesperoside 10V, Positive-QTOF	splash10-016r-0209805000-9c58b5444149fb911226	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-neohesperoside 20V, Positive-QTOF	splash10-014i-0129400000-15941427716f93d1ddc5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-neohesperoside 40V, Positive-QTOF	splash10-0gb9-1729100000-d49620f30d68c4d51e82	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-neohesperoside 10V, Negative-QTOF	splash10-0600-4419728000-ce7a11b2f82e43638698	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-neohesperoside 20V, Negative-QTOF	splash10-02ta-3849601000-4f13885d907004203314	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-neohesperoside 40V, Negative-QTOF	splash10-014j-9767000000-72a14aab86de685ac69b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-neohesperoside 10V, Positive-QTOF	splash10-014i-0009002000-6a774b7dfd6c69ef8e29	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-neohesperoside 20V, Positive-QTOF	splash10-00or-0009009000-25d09e0d73557eefc90b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-neohesperoside 40V, Positive-QTOF	splash10-014i-0009000000-235a2c69093cac80b556	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-neohesperoside 10V, Negative-QTOF	splash10-00di-0000009000-81355b29d595c6990601	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-neohesperoside 20V, Negative-QTOF	splash10-00di-0005009000-b8d264ba70612fbc0c16	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-neohesperoside 40V, Negative-QTOF	splash10-03di-0019001000-5511b86948301d8679b0	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

FDB007685

KNApSAcK ID

Not Available

Chemspider ID

9839240

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11664505

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 Isorhamnetin 3-neohesperoside (HMDB0303081)

MOL for HMDB0303081 (Isorhamnetin 3-neohesperoside)

3D MOL for HMDB0303081 (Isorhamnetin 3-neohesperoside)

3D SDF for HMDB0303081 (Isorhamnetin 3-neohesperoside)

3D-SDF for HMDB0303081 (Isorhamnetin 3-neohesperoside)

PDB for HMDB0303081 (Isorhamnetin 3-neohesperoside)

3D PDB for HMDB0303081 (Isorhamnetin 3-neohesperoside)

SMILES for HMDB0303081 (Isorhamnetin 3-neohesperoside)

INCHI for HMDB0303081 (Isorhamnetin 3-neohesperoside)

Structure for HMDB0303081 (Isorhamnetin 3-neohesperoside)

3D Structure for HMDB0303081 (Isorhamnetin 3-neohesperoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra