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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:17:13 UTC

Update Date

2022-03-07 02:55:35 UTC

HMDB ID

HMDB0038009

Secondary Accession Numbers

HMDB38009

Metabolite Identification

Common Name

Malvin

Description

Malvin is found in alfalfa. Malvin is a naturally occurring chemical of the Anthocyanin family. It is a diglucoside of malvidin mainly found as a pigment in herbs like Malva (Malva sylvestris), Primula and Rhododendron. It can be found in a variety of common foods, including but not limited to the following:[citation needed].

Structure

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

  Mrv0541 05061310102D          

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

HMDB0038009
     RDKit          3D
Malvin
 81 85  0  0  0  0  0  0  0  0999 V2000
   -0.6533   -6.5782   -3.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718   -6.5772   -2.8172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368   -5.6233   -1.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251   -4.4544   -1.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682   -3.4500   -0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538   -2.3247   -0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8343   -2.5454   -1.0581 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.7711   -1.6564   -1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896   -1.9596   -1.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375   -0.9731   -1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3618   -1.2707   -1.5504 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7252    0.3238   -0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    0.6318   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686    1.8677   -0.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716    2.8941    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468    3.6491   -0.9712 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857    4.6193   -0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2332    4.2603   -1.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2658    5.1928   -1.7123 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6561    4.7556    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7082    3.8260    0.7105 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815    4.6145    1.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3252    5.8622    2.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508    3.8203    1.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096    4.6599    0.9001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388   -0.3721   -0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426   -0.0918   -0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871   -1.0816   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002   -0.7842   -0.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3536   -0.5127    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111   -0.5753    1.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7990    0.3808    2.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081    0.4622    3.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609   -0.7874    3.8776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9260    1.7562    1.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613    2.3051    1.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5751    1.6518    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6388    2.9395   -0.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924    0.7637   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274    1.4928   -0.9758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849   -3.7315    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1302   -4.9176   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407   -5.1584    0.8973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5945   -4.3346    1.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688   -5.8832   -0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5743   -7.0802   -1.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126   -6.1048   -3.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062   -6.0452   -4.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491   -7.6658   -4.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3135   -4.2352   -2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3418   -2.9828   -1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0896   -0.5857   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4722    1.0897   -0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8676    2.4380    0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278    5.6227   -1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648    4.3264   -2.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5627    3.2269   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1101    4.6952   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1311    5.7879    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4285    4.2306    1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940    4.0299    2.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1113    6.2854    2.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609    3.2130    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    4.5718   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607    0.8917    0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0053   -1.3808   -0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6557    0.1795    3.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841    0.5995    2.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993    1.2774    4.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1671   -1.3656    3.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931    2.4061    2.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576    2.9531    2.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6174    1.2823    0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0557    3.0059   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4520    0.4895   -1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1995    0.9668   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972   -3.0150    0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8668   -3.5664    2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5227   -3.8526    1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8284   -5.0231    2.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249   -7.7522   -1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 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  1  0
 43 44  1  0
 42 45  2  0
 45 46  1  0
 45  3  1  0
 28  6  1  0
 39 30  1  0
 26  8  1  0
 24 15  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  9 51  1  0
 11 52  1  0
 12 53  1  0
 15 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 27 65  1  0
 30 66  1  0
 32 67  1  0
 33 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 41 77  1  0
 44 78  1  0
 44 79  1  0
 44 80  1  0
 46 81  1  0
M  CHG  1   7   1
M  END

  Mrv0541 05061310102D          

 46 50  0  0  0  0            999 V2000
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    1.2375    0.0000 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
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    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
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    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
    2.8579   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
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 13 12  1  0  0  0  0
 14  6  2  0  0  0  0
 14 12  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 15  2  0  0  0  0
 20 16  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 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 10  1  0  0  0  0
 27 17  2  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30  8  1  0  0  0  0
 31  9  1  0  0  0  0
 32 11  1  0  0  0  0
 33 20  1  0  0  0  0
 34 21  1  0  0  0  0
 35 22  1  0  0  0  0
 36 23  1  0  0  0  0
 37 24  1  0  0  0  0
 38 25  1  0  0  0  0
 39 26  1  0  0  0  0
 40  1  1  0  0  0  0
 40 15  1  0  0  0  0
 41  2  1  0  0  0  0
 41 16  1  0  0  0  0
 42 13  2  0  0  0  0
 42 27  1  0  0  0  0
 43 14  1  0  0  0  0
 43 28  1  0  0  0  0
 44 17  1  0  0  0  0
 44 29  1  0  0  0  0
 45 18  1  0  0  0  0
 45 28  1  0  0  0  0
 46 19  1  0  0  0  0
 46 29  1  0  0  0  0
M  CHG  1  42   1
M  END
> <DATABASE_ID>
HMDB0038009

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33)/p+1

> <INCHI_KEY>
CILLXFBAACIQNS-UHFFFAOYSA-O

> <FORMULA>
C29H35O17

> <MOLECULAR_WEIGHT>
655.578

> <EXACT_MASS>
655.187424694

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
62.752230420289024

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-2.497300000000001

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.875495921955045

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.642099450990851

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953504161706

> <JCHEM_POLAR_SURFACE_AREA>
270.82

> <JCHEM_REFRACTIVITY>
159.34740000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
malvin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038009
     RDKit          3D
Malvin
 81 85  0  0  0  0  0  0  0  0999 V2000
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 40 76  1  0
 41 77  1  0
 44 78  1  0
 44 79  1  0
 44 80  1  0
 46 81  1  0
M  CHG  1   7   1
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   43  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
CONECT    1   40                                                            
CONECT    2   41                                                            
CONECT    3   10   15                                                       
CONECT    4   10   16                                                       
CONECT    5   11   13                                                       
CONECT    6   11   14                                                       
CONECT    7   12   17                                                       
CONECT    8   18   30                                                       
CONECT    9   19   31                                                       
CONECT   10    3    4   27                                                  
CONECT   11    5    6   32                                                  
CONECT   12    7   13   14                                                  
CONECT   13    5   12   42                                                  
CONECT   14    6   12   43                                                  
CONECT   15    3   20   40                                                  
CONECT   16    4   20   41                                                  
CONECT   17    7   27   44                                                  
CONECT   18    8   21   45                                                  
CONECT   19    9   22   46                                                  
CONECT   20   15   16   33                                                  
CONECT   21   18   23   34                                                  
CONECT   22   19   24   35                                                  
CONECT   23   21   25   36                                                  
CONECT   24   22   26   37                                                  
CONECT   25   23   28   38                                                  
CONECT   26   24   29   39                                                  
CONECT   27   10   17   42                                                  
CONECT   28   25   43   45                                                  
CONECT   29   26   44   46                                                  
CONECT   30    8                                                            
CONECT   31    9                                                            
CONECT   32   11                                                            
CONECT   33   20                                                            
CONECT   34   21                                                            
CONECT   35   22                                                            
CONECT   36   23                                                            
CONECT   37   24                                                            
CONECT   38   25                                                            
CONECT   39   26                                                            
CONECT   40    1   15                                                       
CONECT   41    2   16                                                       
CONECT   42   13   27                                                       
CONECT   43   14   28                                                       
CONECT   44   17   29                                                       
CONECT   45   18   28                                                       
CONECT   46   19   29                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

COMPND    HMDB0038009
HETATM    1  C1  UNL     1      -0.653  -6.578  -3.842  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.572  -6.577  -2.817  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.837  -5.623  -1.869  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.125  -4.454  -1.818  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.368  -3.450  -0.869  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.454  -2.325  -0.757  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.834  -2.545  -1.058  1.00  0.00           O1+
HETATM    8  C6  UNL     1       1.771  -1.656  -1.000  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.090  -1.960  -1.321  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.038  -0.973  -1.231  1.00  0.00           C  
HETATM   11  O3  UNL     1       5.362  -1.271  -1.550  1.00  0.00           O  
HETATM   12  C9  UNL     1       3.725   0.324  -0.830  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.420   0.632  -0.513  1.00  0.00           C  
HETATM   14  O4  UNL     1       1.969   1.868  -0.098  1.00  0.00           O  
HETATM   15  C11 UNL     1       2.872   2.894   0.175  1.00  0.00           C  
HETATM   16  O5  UNL     1       3.147   3.649  -0.971  1.00  0.00           O  
HETATM   17  C12 UNL     1       4.086   4.619  -0.826  1.00  0.00           C  
HETATM   18  C13 UNL     1       5.233   4.260  -1.801  1.00  0.00           C  
HETATM   19  O6  UNL     1       6.266   5.193  -1.712  1.00  0.00           O  
HETATM   20  C14 UNL     1       4.656   4.756   0.540  1.00  0.00           C  
HETATM   21  O7  UNL     1       5.708   3.826   0.710  1.00  0.00           O  
HETATM   22  C15 UNL     1       3.681   4.614   1.654  1.00  0.00           C  
HETATM   23  O8  UNL     1       3.325   5.862   2.196  1.00  0.00           O  
HETATM   24  C16 UNL     1       2.451   3.820   1.297  1.00  0.00           C  
HETATM   25  O9  UNL     1       1.410   4.660   0.900  1.00  0.00           O  
HETATM   26  C17 UNL     1       1.439  -0.372  -0.601  1.00  0.00           C  
HETATM   27  C18 UNL     1       0.143  -0.092  -0.288  1.00  0.00           C  
HETATM   28  C19 UNL     1      -0.887  -1.082  -0.357  1.00  0.00           C  
HETATM   29  O10 UNL     1      -2.100  -0.784  -0.068  1.00  0.00           O  
HETATM   30  C20 UNL     1      -3.354  -0.513   0.220  1.00  0.00           C  
HETATM   31  O11 UNL     1      -3.611  -0.575   1.540  1.00  0.00           O  
HETATM   32  C21 UNL     1      -3.799   0.381   2.405  1.00  0.00           C  
HETATM   33  C22 UNL     1      -2.508   0.462   3.287  1.00  0.00           C  
HETATM   34  O12 UNL     1      -2.361  -0.787   3.878  1.00  0.00           O  
HETATM   35  C23 UNL     1      -3.926   1.756   1.817  1.00  0.00           C  
HETATM   36  O13 UNL     1      -2.661   2.305   1.679  1.00  0.00           O  
HETATM   37  C24 UNL     1      -4.575   1.652   0.470  1.00  0.00           C  
HETATM   38  O14 UNL     1      -4.639   2.940  -0.059  1.00  0.00           O  
HETATM   39  C25 UNL     1      -3.792   0.764  -0.464  1.00  0.00           C  
HETATM   40  O15 UNL     1      -2.727   1.493  -0.976  1.00  0.00           O  
HETATM   41  C26 UNL     1      -2.385  -3.732   0.012  1.00  0.00           C  
HETATM   42  C27 UNL     1      -3.130  -4.918  -0.012  1.00  0.00           C  
HETATM   43  O16 UNL     1      -4.141  -5.158   0.897  1.00  0.00           O  
HETATM   44  C28 UNL     1      -4.594  -4.335   1.923  1.00  0.00           C  
HETATM   45  C29 UNL     1      -2.869  -5.883  -0.952  1.00  0.00           C  
HETATM   46  O17 UNL     1      -3.574  -7.080  -1.022  1.00  0.00           O  
HETATM   47  H1  UNL     1       0.313  -6.105  -3.592  1.00  0.00           H  
HETATM   48  H2  UNL     1      -1.006  -6.045  -4.762  1.00  0.00           H  
HETATM   49  H3  UNL     1      -0.449  -7.666  -4.090  1.00  0.00           H  
HETATM   50  H4  UNL     1      -0.313  -4.235  -2.526  1.00  0.00           H  
HETATM   51  H5  UNL     1       3.342  -2.983  -1.640  1.00  0.00           H  
HETATM   52  H6  UNL     1       6.090  -0.586  -1.495  1.00  0.00           H  
HETATM   53  H7  UNL     1       4.472   1.090  -0.775  1.00  0.00           H  
HETATM   54  H8  UNL     1       3.868   2.438   0.428  1.00  0.00           H  
HETATM   55  H9  UNL     1       3.728   5.623  -1.181  1.00  0.00           H  
HETATM   56  H10 UNL     1       4.865   4.326  -2.841  1.00  0.00           H  
HETATM   57  H11 UNL     1       5.563   3.227  -1.620  1.00  0.00           H  
HETATM   58  H12 UNL     1       7.110   4.695  -1.487  1.00  0.00           H  
HETATM   59  H13 UNL     1       5.131   5.788   0.572  1.00  0.00           H  
HETATM   60  H14 UNL     1       6.429   4.231   1.288  1.00  0.00           H  
HETATM   61  H15 UNL     1       4.194   4.030   2.479  1.00  0.00           H  
HETATM   62  H16 UNL     1       4.111   6.285   2.631  1.00  0.00           H  
HETATM   63  H17 UNL     1       2.161   3.213   2.170  1.00  0.00           H  
HETATM   64  H18 UNL     1       1.200   4.572  -0.072  1.00  0.00           H  
HETATM   65  H19 UNL     1      -0.161   0.892   0.025  1.00  0.00           H  
HETATM   66  H20 UNL     1      -4.005  -1.381  -0.257  1.00  0.00           H  
HETATM   67  H21 UNL     1      -4.656   0.179   3.127  1.00  0.00           H  
HETATM   68  H22 UNL     1      -1.684   0.600   2.566  1.00  0.00           H  
HETATM   69  H23 UNL     1      -2.599   1.277   4.005  1.00  0.00           H  
HETATM   70  H24 UNL     1      -3.167  -1.366   3.797  1.00  0.00           H  
HETATM   71  H25 UNL     1      -4.593   2.406   2.436  1.00  0.00           H  
HETATM   72  H26 UNL     1      -2.458   2.953   2.401  1.00  0.00           H  
HETATM   73  H27 UNL     1      -5.617   1.282   0.551  1.00  0.00           H  
HETATM   74  H28 UNL     1      -4.056   3.006  -0.880  1.00  0.00           H  
HETATM   75  H29 UNL     1      -4.452   0.490  -1.302  1.00  0.00           H  
HETATM   76  H30 UNL     1      -2.200   0.967  -1.604  1.00  0.00           H  
HETATM   77  H31 UNL     1      -2.597  -3.015   0.788  1.00  0.00           H  
HETATM   78  H32 UNL     1      -3.867  -3.566   2.236  1.00  0.00           H  
HETATM   79  H33 UNL     1      -5.523  -3.853   1.639  1.00  0.00           H  
HETATM   80  H34 UNL     1      -4.828  -5.023   2.799  1.00  0.00           H  
HETATM   81  H35 UNL     1      -3.325  -7.752  -1.733  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3
CONECT    3    4    4   45
CONECT    4    5   50
CONECT    5    6   41   41
CONECT    6    7    7   28
CONECT    7    8
CONECT    8    9    9   26
CONECT    9   10   51
CONECT   10   11   12   12
CONECT   11   52
CONECT   12   13   53
CONECT   13   14   26   26
CONECT   14   15
CONECT   15   16   24   54
CONECT   16   17
CONECT   17   18   20   55
CONECT   18   19   56   57
CONECT   19   58
CONECT   20   21   22   59
CONECT   21   60
CONECT   22   23   24   61
CONECT   23   62
CONECT   24   25   63
CONECT   25   64
CONECT   26   27
CONECT   27   28   28   65
CONECT   28   29
CONECT   29   30
CONECT   30   31   39   66
CONECT   31   32
CONECT   32   33   35   67
CONECT   33   34   68   69
CONECT   34   70
CONECT   35   36   37   71
CONECT   36   72
CONECT   37   38   39   73
CONECT   38   74
CONECT   39   40   75
CONECT   40   76
CONECT   41   42   77
CONECT   42   43   45   45
CONECT   43   44
CONECT   44   78   79   80
CONECT   45   46
CONECT   46   81
END

HMDB0038009
     RDKit          3D
Malvin
 81 85  0  0  0  0  0  0  0  0999 V2000
   -0.6533   -6.5782   -3.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718   -6.5772   -2.8172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368   -5.6233   -1.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251   -4.4544   -1.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682   -3.4500   -0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538   -2.3247   -0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8343   -2.5454   -1.0581 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.7711   -1.6564   -1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896   -1.9596   -1.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375   -0.9731   -1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3618   -1.2707   -1.5504 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7252    0.3238   -0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    0.6318   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686    1.8677   -0.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716    2.8941    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468    3.6491   -0.9712 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857    4.6193   -0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2332    4.2603   -1.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2658    5.1928   -1.7123 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6561    4.7556    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7082    3.8260    0.7105 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815    4.6145    1.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3252    5.8622    2.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508    3.8203    1.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096    4.6599    0.9001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388   -0.3721   -0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426   -0.0918   -0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871   -1.0816   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002   -0.7842   -0.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3536   -0.5127    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111   -0.5753    1.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7990    0.3808    2.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081    0.4622    3.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609   -0.7874    3.8776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9260    1.7562    1.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613    2.3051    1.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5751    1.6518    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6388    2.9395   -0.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924    0.7637   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274    1.4928   -0.9758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849   -3.7315    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1302   -4.9176   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407   -5.1584    0.8973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5945   -4.3346    1.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688   -5.8832   -0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5743   -7.0802   -1.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126   -6.1048   -3.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062   -6.0452   -4.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491   -7.6658   -4.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3135   -4.2352   -2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3418   -2.9828   -1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0896   -0.5857   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4722    1.0897   -0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8676    2.4380    0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278    5.6227   -1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648    4.3264   -2.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5627    3.2269   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1101    4.6952   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1311    5.7879    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4285    4.2306    1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940    4.0299    2.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1113    6.2854    2.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609    3.2130    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    4.5718   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607    0.8917    0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0053   -1.3808   -0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6557    0.1795    3.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841    0.5995    2.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993    1.2774    4.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1671   -1.3656    3.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931    2.4061    2.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576    2.9531    2.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6174    1.2823    0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0557    3.0059   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4520    0.4895   -1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1995    0.9668   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972   -3.0150    0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8668   -3.5664    2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5227   -3.8526    1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8284   -5.0231    2.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249   -7.7522   -1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 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  1  0
 43 44  1  0
 42 45  2  0
 45 46  1  0
 45  3  1  0
 28  6  1  0
 39 30  1  0
 26  8  1  0
 24 15  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  9 51  1  0
 11 52  1  0
 12 53  1  0
 15 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 27 65  1  0
 30 66  1  0
 32 67  1  0
 33 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 41 77  1  0
 44 78  1  0
 44 79  1  0
 44 80  1  0
 46 81  1  0
M  CHG  1   7   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Malvidin-3,5-diglucoside	HMDB
Malvoside	HMDB
Malvidin 3,5-diglucoside	MeSH, HMDB
Malvin	MeSH

Chemical Formula

C₂₉H₃₅O₁₇

Average Molecular Weight

655.578

Monoisotopic Molecular Weight

655.187424694

IUPAC Name

7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1λ⁴-chromen-1-ylium

Traditional Name

malvin

CAS Registry Number

16727-30-3

SMILES

COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1

InChI Identifier

InChI=1S/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33)/p+1

InChI Key

CILLXFBAACIQNS-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c19-gibberellin 6-carboxylic acids. These are c19-gibberellins with a carboxyl group at the 6-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

C19-gibberellin 6-carboxylic acids

Alternative Parents

Substituents

20-norgibberellane-6-carboxylic acid
Diterpene lactone
Gamma butyrolactone
Dicarboxylic acid or derivatives
Tetrahydrofuran
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038009)
Cytoplasm (HMDB: HMDB0038009)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038009)

Source

Exogenous

Exogenous (HMDB: HMDB0038009)

Food

Food (HMDB: HMDB0038009)

Herb and spice

Herb

Alfalfa (FooDB: FOOD00286)

Grape (FooDB: FOOD00369)
Highbush blueberry (FooDB: FOOD00191)

Drupe

Nectarine (FooDB: FOOD00229)

Endogenous

Plant

Plant (HMDB: HMDB0038009)
Fabaceae (HMDB: HMDB0038009)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038009)

Industrial application

Manufacturing industry

Material processing agent

Solid material processing agent

Protective agent

Antioxidant (HMDB: HMDB0038009)
Antioxidant (HMDB: HMDB0038009)

Coloring agent

Pigment (HMDB: HMDB0038009)
Pigment (HMDB: HMDB0038009)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	165 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	3001 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.92 g/L	ALOGPS
logP	-0.01	ALOGPS
logP	-2.5	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	6.64	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	270.82 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	159.35 m³·mol⁻¹	ChemAxon
Polarizability	62.75 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
DeepCCS	[M+H]+	231.565	30932474
DeepCCS	[M-H]-	229.17	30932474
DeepCCS	[M-2H]-	262.138	30932474
DeepCCS	[M+Na]+	237.307	30932474
AllCCS	[M+H]+	241.2	32859911
AllCCS	[M+H-H2O]+	240.2	32859911
AllCCS	[M+NH4]+	242.0	32859911
AllCCS	[M+Na]+	242.3	32859911
AllCCS	[M-H]-	237.8	32859911
AllCCS	[M+Na-2H]-	240.6	32859911
AllCCS	[M+HCOO]-	243.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Malvin	COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1	5605.1	Standard polar	33892256
Malvin	COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1	5617.8	Standard non polar	33892256
Malvin	COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1	6013.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Malvin,1TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	5705.4	Semi standard non polar	33892256
Malvin,1TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5797.0	Semi standard non polar	33892256
Malvin,1TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O	5717.8	Semi standard non polar	33892256
Malvin,1TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	5740.2	Semi standard non polar	33892256
Malvin,1TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	5712.5	Semi standard non polar	33892256
Malvin,1TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	5741.2	Semi standard non polar	33892256
Malvin,1TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5714.6	Semi standard non polar	33892256
Malvin,1TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5739.9	Semi standard non polar	33892256
Malvin,1TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5712.4	Semi standard non polar	33892256
Malvin,1TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5737.5	Semi standard non polar	33892256
Malvin,2TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	5531.1	Semi standard non polar	33892256
Malvin,2TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O	5524.5	Semi standard non polar	33892256
Malvin,2TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O	5505.0	Semi standard non polar	33892256
Malvin,2TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O	5507.9	Semi standard non polar	33892256
Malvin,2TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O	5474.2	Semi standard non polar	33892256
Malvin,2TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O	5524.0	Semi standard non polar	33892256
Malvin,2TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	5525.9	Semi standard non polar	33892256
Malvin,2TMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	5491.3	Semi standard non polar	33892256
Malvin,2TMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	5543.0	Semi standard non polar	33892256
Malvin,2TMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	5559.6	Semi standard non polar	33892256
Malvin,2TMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	5509.3	Semi standard non polar	33892256
Malvin,2TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	5509.3	Semi standard non polar	33892256
Malvin,2TMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	5532.4	Semi standard non polar	33892256
Malvin,2TMS,isomer #21	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	5498.0	Semi standard non polar	33892256
Malvin,2TMS,isomer #22	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	5543.2	Semi standard non polar	33892256
Malvin,2TMS,isomer #23	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	5521.7	Semi standard non polar	33892256
Malvin,2TMS,isomer #24	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	5546.1	Semi standard non polar	33892256
Malvin,2TMS,isomer #25	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	5513.8	Semi standard non polar	33892256
Malvin,2TMS,isomer #26	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	5475.4	Semi standard non polar	33892256
Malvin,2TMS,isomer #27	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	5497.6	Semi standard non polar	33892256
Malvin,2TMS,isomer #28	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	5462.1	Semi standard non polar	33892256
Malvin,2TMS,isomer #29	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	5507.1	Semi standard non polar	33892256
Malvin,2TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	5535.5	Semi standard non polar	33892256
Malvin,2TMS,isomer #30	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	5554.5	Semi standard non polar	33892256
Malvin,2TMS,isomer #31	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	5569.1	Semi standard non polar	33892256
Malvin,2TMS,isomer #32	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	5526.3	Semi standard non polar	33892256
Malvin,2TMS,isomer #33	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	5544.5	Semi standard non polar	33892256
Malvin,2TMS,isomer #34	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	5509.9	Semi standard non polar	33892256
Malvin,2TMS,isomer #35	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	5558.0	Semi standard non polar	33892256
Malvin,2TMS,isomer #36	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5522.8	Semi standard non polar	33892256
Malvin,2TMS,isomer #37	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5524.8	Semi standard non polar	33892256
Malvin,2TMS,isomer #38	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5491.9	Semi standard non polar	33892256
Malvin,2TMS,isomer #39	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5542.6	Semi standard non polar	33892256
Malvin,2TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	5496.9	Semi standard non polar	33892256
Malvin,2TMS,isomer #40	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5558.7	Semi standard non polar	33892256
Malvin,2TMS,isomer #41	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5521.7	Semi standard non polar	33892256
Malvin,2TMS,isomer #42	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5543.6	Semi standard non polar	33892256
Malvin,2TMS,isomer #43	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5512.6	Semi standard non polar	33892256
Malvin,2TMS,isomer #44	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5555.5	Semi standard non polar	33892256
Malvin,2TMS,isomer #45	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5564.8	Semi standard non polar	33892256
Malvin,2TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	5546.1	Semi standard non polar	33892256
Malvin,2TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	5508.4	Semi standard non polar	33892256
Malvin,2TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	5536.4	Semi standard non polar	33892256
Malvin,2TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	5496.5	Semi standard non polar	33892256
Malvin,2TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	5548.8	Semi standard non polar	33892256
Malvin,3TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	5268.6	Semi standard non polar	33892256
Malvin,3TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	5283.5	Semi standard non polar	33892256
Malvin,3TMS,isomer #100	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	5373.2	Semi standard non polar	33892256
Malvin,3TMS,isomer #101	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	5316.3	Semi standard non polar	33892256
Malvin,3TMS,isomer #102	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	5354.3	Semi standard non polar	33892256
Malvin,3TMS,isomer #103	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	5303.0	Semi standard non polar	33892256
Malvin,3TMS,isomer #104	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	5357.6	Semi standard non polar	33892256
Malvin,3TMS,isomer #105	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	5357.4	Semi standard non polar	33892256
Malvin,3TMS,isomer #106	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	5321.5	Semi standard non polar	33892256
Malvin,3TMS,isomer #107	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	5374.3	Semi standard non polar	33892256
Malvin,3TMS,isomer #108	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	5330.4	Semi standard non polar	33892256
Malvin,3TMS,isomer #109	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	5360.8	Semi standard non polar	33892256
Malvin,3TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	5344.1	Semi standard non polar	33892256
Malvin,3TMS,isomer #110	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	5375.6	Semi standard non polar	33892256
Malvin,3TMS,isomer #111	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5316.5	Semi standard non polar	33892256
Malvin,3TMS,isomer #112	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5276.7	Semi standard non polar	33892256
Malvin,3TMS,isomer #113	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5335.9	Semi standard non polar	33892256
Malvin,3TMS,isomer #114	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5304.3	Semi standard non polar	33892256
Malvin,3TMS,isomer #115	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5384.8	Semi standard non polar	33892256
Malvin,3TMS,isomer #116	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5349.9	Semi standard non polar	33892256
Malvin,3TMS,isomer #117	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5300.9	Semi standard non polar	33892256
Malvin,3TMS,isomer #118	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5327.1	Semi standard non polar	33892256
Malvin,3TMS,isomer #119	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5388.4	Semi standard non polar	33892256
Malvin,3TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	5263.6	Semi standard non polar	33892256
Malvin,3TMS,isomer #120	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5342.3	Semi standard non polar	33892256
Malvin,3TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	5307.4	Semi standard non polar	33892256
Malvin,3TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	5258.0	Semi standard non polar	33892256
Malvin,3TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	5314.6	Semi standard non polar	33892256
Malvin,3TMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	5309.9	Semi standard non polar	33892256
Malvin,3TMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	5342.6	Semi standard non polar	33892256
Malvin,3TMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	5305.2	Semi standard non polar	33892256
Malvin,3TMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	5358.5	Semi standard non polar	33892256
Malvin,3TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	5315.5	Semi standard non polar	33892256
Malvin,3TMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	5307.1	Semi standard non polar	33892256
Malvin,3TMS,isomer #21	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	5362.9	Semi standard non polar	33892256
Malvin,3TMS,isomer #22	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	5353.0	Semi standard non polar	33892256
Malvin,3TMS,isomer #23	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	5258.5	Semi standard non polar	33892256
Malvin,3TMS,isomer #24	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	5308.5	Semi standard non polar	33892256
Malvin,3TMS,isomer #25	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	5251.0	Semi standard non polar	33892256
Malvin,3TMS,isomer #26	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	5315.7	Semi standard non polar	33892256
Malvin,3TMS,isomer #27	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	5313.8	Semi standard non polar	33892256
Malvin,3TMS,isomer #28	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	5362.3	Semi standard non polar	33892256
Malvin,3TMS,isomer #29	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	5313.3	Semi standard non polar	33892256
Malvin,3TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	5260.0	Semi standard non polar	33892256
Malvin,3TMS,isomer #30	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	5369.7	Semi standard non polar	33892256
Malvin,3TMS,isomer #31	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	5317.5	Semi standard non polar	33892256
Malvin,3TMS,isomer #32	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	5278.7	Semi standard non polar	33892256
Malvin,3TMS,isomer #33	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	5341.9	Semi standard non polar	33892256
Malvin,3TMS,isomer #34	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	5308.2	Semi standard non polar	33892256
Malvin,3TMS,isomer #35	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	5341.8	Semi standard non polar	33892256
Malvin,3TMS,isomer #36	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	5349.3	Semi standard non polar	33892256
Malvin,3TMS,isomer #37	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O	5281.2	Semi standard non polar	33892256
Malvin,3TMS,isomer #38	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O	5312.9	Semi standard non polar	33892256
Malvin,3TMS,isomer #39	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O	5257.0	Semi standard non polar	33892256
Malvin,3TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	5324.9	Semi standard non polar	33892256
Malvin,3TMS,isomer #40	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O	5314.7	Semi standard non polar	33892256
Malvin,3TMS,isomer #41	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	5314.7	Semi standard non polar	33892256
Malvin,3TMS,isomer #42	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	5275.0	Semi standard non polar	33892256
Malvin,3TMS,isomer #43	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	5334.7	Semi standard non polar	33892256
Malvin,3TMS,isomer #44	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O	5322.9	Semi standard non polar	33892256
Malvin,3TMS,isomer #45	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O	5288.1	Semi standard non polar	33892256
Malvin,3TMS,isomer #46	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O	5344.8	Semi standard non polar	33892256
Malvin,3TMS,isomer #47	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	5322.4	Semi standard non polar	33892256
Malvin,3TMS,isomer #48	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	5286.0	Semi standard non polar	33892256
Malvin,3TMS,isomer #49	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	5342.8	Semi standard non polar	33892256
Malvin,3TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	5267.2	Semi standard non polar	33892256
Malvin,3TMS,isomer #50	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O	5296.5	Semi standard non polar	33892256
Malvin,3TMS,isomer #51	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O	5325.0	Semi standard non polar	33892256
Malvin,3TMS,isomer #52	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	5353.0	Semi standard non polar	33892256
Malvin,3TMS,isomer #53	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	5317.6	Semi standard non polar	33892256
Malvin,3TMS,isomer #54	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	5369.3	Semi standard non polar	33892256
Malvin,3TMS,isomer #55	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O	5335.8	Semi standard non polar	33892256
Malvin,3TMS,isomer #56	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	5307.3	Semi standard non polar	33892256
Malvin,3TMS,isomer #57	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	5268.0	Semi standard non polar	33892256
Malvin,3TMS,isomer #58	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	5321.7	Semi standard non polar	33892256
Malvin,3TMS,isomer #59	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	5356.8	Semi standard non polar	33892256
Malvin,3TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	5315.5	Semi standard non polar	33892256
Malvin,3TMS,isomer #60	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	5319.8	Semi standard non polar	33892256
Malvin,3TMS,isomer #61	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	5373.1	Semi standard non polar	33892256
Malvin,3TMS,isomer #62	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	5300.6	Semi standard non polar	33892256
Malvin,3TMS,isomer #63	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	5381.7	Semi standard non polar	33892256
Malvin,3TMS,isomer #64	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	5344.9	Semi standard non polar	33892256
Malvin,3TMS,isomer #65	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	5313.4	Semi standard non polar	33892256
Malvin,3TMS,isomer #66	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	5355.1	Semi standard non polar	33892256
Malvin,3TMS,isomer #67	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	5303.9	Semi standard non polar	33892256
Malvin,3TMS,isomer #68	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	5354.7	Semi standard non polar	33892256
Malvin,3TMS,isomer #69	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	5302.5	Semi standard non polar	33892256
Malvin,3TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	5260.3	Semi standard non polar	33892256
Malvin,3TMS,isomer #70	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	5325.5	Semi standard non polar	33892256
Malvin,3TMS,isomer #71	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	5353.9	Semi standard non polar	33892256
Malvin,3TMS,isomer #72	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	5319.7	Semi standard non polar	33892256
Malvin,3TMS,isomer #73	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	5372.7	Semi standard non polar	33892256
Malvin,3TMS,isomer #74	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	5296.5	Semi standard non polar	33892256
Malvin,3TMS,isomer #75	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	5322.9	Semi standard non polar	33892256
Malvin,3TMS,isomer #76	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	5329.7	Semi standard non polar	33892256
Malvin,3TMS,isomer #77	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	5358.6	Semi standard non polar	33892256
Malvin,3TMS,isomer #78	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	5328.1	Semi standard non polar	33892256
Malvin,3TMS,isomer #79	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	5358.7	Semi standard non polar	33892256
Malvin,3TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	5325.5	Semi standard non polar	33892256
Malvin,3TMS,isomer #80	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	5374.8	Semi standard non polar	33892256
Malvin,3TMS,isomer #81	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	5279.7	Semi standard non polar	33892256
Malvin,3TMS,isomer #82	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	5311.1	Semi standard non polar	33892256
Malvin,3TMS,isomer #83	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	5329.7	Semi standard non polar	33892256
Malvin,3TMS,isomer #84	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	5361.3	Semi standard non polar	33892256
Malvin,3TMS,isomer #85	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	5385.6	Semi standard non polar	33892256
Malvin,3TMS,isomer #86	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	5257.3	Semi standard non polar	33892256
Malvin,3TMS,isomer #87	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	5303.6	Semi standard non polar	33892256
Malvin,3TMS,isomer #88	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	5245.9	Semi standard non polar	33892256
Malvin,3TMS,isomer #89	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	5303.0	Semi standard non polar	33892256
Malvin,3TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	5318.1	Semi standard non polar	33892256
Malvin,3TMS,isomer #90	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	5341.3	Semi standard non polar	33892256
Malvin,3TMS,isomer #91	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	5307.3	Semi standard non polar	33892256
Malvin,3TMS,isomer #92	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	5268.5	Semi standard non polar	33892256
Malvin,3TMS,isomer #93	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	5322.7	Semi standard non polar	33892256
Malvin,3TMS,isomer #94	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	5332.8	Semi standard non polar	33892256
Malvin,3TMS,isomer #95	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	5280.3	Semi standard non polar	33892256
Malvin,3TMS,isomer #96	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	5309.6	Semi standard non polar	33892256
Malvin,3TMS,isomer #97	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	5372.9	Semi standard non polar	33892256
Malvin,3TMS,isomer #98	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	5325.5	Semi standard non polar	33892256
Malvin,3TMS,isomer #99	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	5324.3	Semi standard non polar	33892256
Malvin,1TBDMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5917.1	Semi standard non polar	33892256
Malvin,1TBDMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5987.0	Semi standard non polar	33892256
Malvin,1TBDMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O	5921.1	Semi standard non polar	33892256
Malvin,1TBDMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O	5967.8	Semi standard non polar	33892256
Malvin,1TBDMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	5940.8	Semi standard non polar	33892256
Malvin,1TBDMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	5961.4	Semi standard non polar	33892256
Malvin,1TBDMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5917.4	Semi standard non polar	33892256
Malvin,1TBDMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5967.7	Semi standard non polar	33892256
Malvin,1TBDMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5941.9	Semi standard non polar	33892256
Malvin,1TBDMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5958.5	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5947.1	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O	5923.5	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O	5859.1	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O	5874.3	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O	5843.4	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O	5877.4	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O	5879.6	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	5881.6	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	5901.2	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O	5959.3	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O	5876.4	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5877.7	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O	5893.3	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #21	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O	5863.9	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #22	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O	5893.3	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #23	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	5881.7	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #24	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	5907.0	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #25	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	5927.1	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #26	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	5843.7	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #27	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	5861.9	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #28	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	5831.3	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #29	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	5861.4	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5911.3	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #30	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	5915.7	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #31	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	5952.6	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #32	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	5879.3	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #33	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	5895.6	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #34	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	5863.3	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #35	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	5899.1	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #36	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5922.9	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #37	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5879.1	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #38	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5882.7	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #39	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5901.0	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5886.6	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #40	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5958.8	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #41	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5882.2	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #42	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5905.3	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #43	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5926.4	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #44	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5915.6	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #45	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5950.8	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5908.7	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5877.4	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5911.9	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5886.1	Semi standard non polar	33892256
Malvin,2TBDMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5909.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Malvin GC-MS (Non-derivatized) - 70eV, Positive	splash10-06rl-5200198000-afe143af9ae9c60ab0f8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvin GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvin GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvin 10V, Positive-QTOF	splash10-0a4i-0100009000-aec227f7d12e2bcd670e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvin 20V, Positive-QTOF	splash10-0f79-1200009000-2030b1af6672f5d99bd9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvin 40V, Positive-QTOF	splash10-03dm-6900021000-bb0a26a9a11c4e7fe9e9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvin 10V, Negative-QTOF	splash10-0udi-1200009000-3f53e3441e078a393c67	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvin 20V, Negative-QTOF	splash10-0udi-5500009000-0280f0b8365ee7e3f777	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvin 40V, Negative-QTOF	splash10-0006-9100110000-efd56933b2b74f600083	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvin 10V, Positive-QTOF	splash10-000i-0000209000-4f84cfc31d375d0bd766	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvin 20V, Positive-QTOF	splash10-003b-2102359000-617ea8d7fe368ebb4219	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvin 40V, Positive-QTOF	splash10-00kb-8606891000-e7d0a657de7cfd416140	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017211

KNApSAcK ID

C00002384

Chemspider ID

3056859

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Malvin

METLIN ID

Not Available

PubChem Compound

3830888

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1699761

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Malvin (HMDB0038009)

MOL for HMDB0038009 (Malvin)

3D MOL for HMDB0038009 (Malvin)

3D SDF for HMDB0038009 (Malvin)

3D-SDF for HMDB0038009 (Malvin)

PDB for HMDB0038009 (Malvin)

3D PDB for HMDB0038009 (Malvin)

SMILES for HMDB0038009 (Malvin)

INCHI for HMDB0038009 (Malvin)

Structure for HMDB0038009 (Malvin)

3D Structure for HMDB0038009 (Malvin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra