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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 21:31:04 UTC

Update Date

2021-09-23 21:31:04 UTC

HMDB ID

HMDB0302891

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mesocyanin

Description

Mesocyanin belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Mesocyanin has been detected, but not quantified in, sour cherries (Prunus cerasus). This could make mesocyanin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Mesocyanin.

Structure

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

  Mrv1533007131513472D          

 54 57  0  0  1  0            999 V2000
   -0.6336   -3.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -3.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059   -1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915   -2.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243    2.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    1.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -2.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059   -1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -3.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915   -0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -2.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481   -1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243    1.8446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3481    1.4321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9388    1.4321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6336    1.8446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9388    0.6071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0809    1.4321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2243    0.1946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3481   -1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    0.6071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5098    0.6071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6336    0.1946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9388    3.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    2.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9204   -2.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098   -3.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915    0.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098   -1.8679    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6532    1.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336    2.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    0.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    1.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -0.6304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.2804    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6336   -0.6304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098    1.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481    0.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    0.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6568    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9388    2.2571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481    2.2571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    1.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    2.2571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243    1.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    1.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -0.2179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336    1.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098   -0.2179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -0.2179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  9  1  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  2  0  0  0  0
 12  2  1  0  0  0  0
 13  4  2  0  0  0  0
 13 11  1  0  0  0  0
 14  3  1  0  0  0  0
 14 12  2  0  0  0  0
 15  5  1  0  0  0  0
 15 11  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  6  0  0  0
 18  8  1  6  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24  9  1  0  0  0  0
 24 16  2  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28  7  1  0  0  0  0
 29  8  1  0  0  0  0
 30 10  1  0  0  0  0
 31 12  1  0  0  0  0
 32 13  1  0  0  0  0
 33 14  1  0  0  0  0
 19 34  1  1  0  0  0
 20 35  1  1  0  0  0
 21 36  1  1  0  0  0
 22 37  1  6  0  0  0
 23 38  1  1  0  0  0
 39 15  2  0  0  0  0
 39 24  1  0  0  0  0
 40 16  1  0  0  0  0
 27 40  1  1  0  0  0
 41 17  1  0  0  0  0
 41 26  1  0  0  0  0
 42 18  1  0  0  0  0
 42 27  1  0  0  0  0
 25 43  1  6  0  0  0
 26 43  1  6  0  0  0
 17 45  1  1  0  0  0
 18 46  1  1  0  0  0
 19 47  1  6  0  0  0
 20 48  1  6  0  0  0
 21 49  1  1  0  0  0
 22 50  1  1  0  0  0
 23 51  1  6  0  0  0
 25 52  1  6  0  0  0
 26 53  1  1  0  0  0
 27 54  1  6  0  0  0
M  CHG  2  33  -1  39   1
M  END

HMDB0302891
     RDKit          3D
Mesocyanin
 75 78  0  0  0  0  0  0  0  0999 V2000
    0.6923    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8031   -3.0707   -5.2408 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.8278   -1.9266   -4.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161   -2.0702   -3.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424   -0.9630   -2.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348   -1.1554   -0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948   -2.2473   -0.3609 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.0194   -2.5056    0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132   -3.6703    1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585   -3.9556    2.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6508   -5.1117    2.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5447   -3.1395    3.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8483   -1.9752    3.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196   -1.1370    4.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5954   -1.6743    1.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9184   -0.5543    1.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -0.2693    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020    0.8121   -0.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291    1.9016   -0.3170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1423    3.0395   -0.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190    3.3681    1.0291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5670    4.4823    1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558    4.7097    2.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2651    3.8140    1.7598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6719    4.3348    2.9861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344    2.6158    1.9195 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8609    3.0235    2.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914    1.9901    0.5982 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3436    0.6716    0.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5756    0.4671    0.0587 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3111   -0.4225   -1.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991   -0.8023   -1.6040 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2749   -1.4945   -2.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6162   -0.6272   -3.7750 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1353   -1.7913   -0.6164 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1634   -2.4987   -1.2386 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361   -0.9350    0.5127 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0964   -1.7541    1.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5070   -0.1356    1.0675 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9518    0.8835    1.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752    0.2466   -2.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845    0.4274   -4.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7623   -0.6809   -4.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6715   -0.5334   -6.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727   -3.0617   -2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0385   -4.3086    0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1426   -5.9846    3.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7104   -3.3199    4.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -0.3029    4.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467    0.1517    2.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758    1.8611   -1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680    2.5404    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443    5.3846    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044    4.0564    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281    3.8511    2.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2390    4.6262    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4386    5.2965    3.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822    1.9315    2.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709    3.6111    1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251    2.6290    0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842    1.4152   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2129    0.0436   -1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2259   -1.8687   -3.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6022   -2.3570   -2.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510    0.2731   -3.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361   -2.4557   -0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0120   -3.4762   -1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4703   -0.3191    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4473   -2.5849    1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930   -0.8633    1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988    0.6102    2.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9488    1.1552   -2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271    1.4048   -4.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249    0.3750   -6.8099 H   0  0  0  0  0  0  0  0  0  0  0  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
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  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  2  0
 43 44  1  0
 43  3  1  0
 17  6  1  0
 28 19  1  0
 39 30  1  0
 15  8  1  0
  1 45  1  0
  4 46  1  0
  9 47  1  0
 11 48  1  0
 12 49  1  0
 14 50  1  0
 16 51  1  0
 19 52  1  6
 21 53  1  1
 22 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  6
 25 58  1  0
 26 59  1  1
 27 60  1  0
 28 61  1  6
 30 62  1  6
 32 63  1  6
 33 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  1
 36 68  1  0
 37 69  1  6
 38 70  1  0
 39 71  1  1
 40 72  1  0
 41 73  1  0
 42 74  1  0
 44 75  1  0
M  CHG  2   2  -1   7   1
M  END

  Mrv1533007131513472D          

 54 57  0  0  1  0            999 V2000
   -0.6336   -3.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -3.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059   -1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915   -2.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243    2.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    1.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -2.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059   -1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -3.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915   -0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -2.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481   -1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243    1.8446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3481    1.4321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9388    1.4321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6336    1.8446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9388    0.6071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0809    1.4321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2243    0.1946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3481   -1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    0.6071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5098    0.6071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6336    0.1946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9388    3.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    2.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9204   -2.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098   -3.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915    0.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098   -1.8679    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6532    1.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336    2.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    0.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    1.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -0.6304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.2804    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6336   -0.6304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098    1.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481    0.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    0.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6568    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9388    2.2571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481    2.2571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    1.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    2.2571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243    1.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    1.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -0.2179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336    1.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098   -0.2179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -0.2179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  9  1  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  2  0  0  0  0
 12  2  1  0  0  0  0
 13  4  2  0  0  0  0
 13 11  1  0  0  0  0
 14  3  1  0  0  0  0
 14 12  2  0  0  0  0
 15  5  1  0  0  0  0
 15 11  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  6  0  0  0
 18  8  1  6  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24  9  1  0  0  0  0
 24 16  2  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28  7  1  0  0  0  0
 29  8  1  0  0  0  0
 30 10  1  0  0  0  0
 31 12  1  0  0  0  0
 32 13  1  0  0  0  0
 33 14  1  0  0  0  0
 19 34  1  1  0  0  0
 20 35  1  1  0  0  0
 21 36  1  1  0  0  0
 22 37  1  6  0  0  0
 23 38  1  1  0  0  0
 39 15  2  0  0  0  0
 39 24  1  0  0  0  0
 40 16  1  0  0  0  0
 27 40  1  1  0  0  0
 41 17  1  0  0  0  0
 41 26  1  0  0  0  0
 42 18  1  0  0  0  0
 42 27  1  0  0  0  0
 25 43  1  6  0  0  0
 26 43  1  6  0  0  0
 17 45  1  1  0  0  0
 18 46  1  1  0  0  0
 19 47  1  6  0  0  0
 20 48  1  6  0  0  0
 21 49  1  1  0  0  0
 22 50  1  1  0  0  0
 23 51  1  6  0  0  0
 25 52  1  6  0  0  0
 26 53  1  1  0  0  0
 27 54  1  6  0  0  0
M  CHG  2  33  -1  39   1
M  END
> <DATABASE_ID>
HMDB0302891

> <DATABASE_NAME>
hmdb

> <SMILES>
Cl.[H][C@]1(CO)O[C@]([H])(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC([O-])=C(O)C=C2)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O16.ClH/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9;/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33);1H/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27+;/m1./s1

> <INCHI_KEY>
SGNFWBVNFUISGD-XACLPQKHSA-N

> <FORMULA>
C27H31ClO16

> <MOLECULAR_WEIGHT>
646.98

> <EXACT_MASS>
646.1300626

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
56.74777127820984

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-oxidophenyl)-1λ⁴-chromen-1-ylium hydrochloride

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-1.7297000000000002

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.457956931938197

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.388326655813534

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486922648019497

> <JCHEM_POLAR_SURFACE_AREA>
275.41999999999996

> <JCHEM_REFRACTIVITY>
159.2211

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-oxidophenyl)-1λ⁴-chromen-1-ylium hydrochloride

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302891
     RDKit          3D
Mesocyanin
 75 78  0  0  0  0  0  0  0  0999 V2000
    0.6923    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8031   -3.0707   -5.2408 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.8278   -1.9266   -4.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161   -2.0702   -3.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424   -0.9630   -2.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348   -1.1554   -0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948   -2.2473   -0.3609 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.0194   -2.5056    0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132   -3.6703    1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585   -3.9556    2.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6508   -5.1117    2.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5447   -3.1395    3.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8483   -1.9752    3.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196   -1.1370    4.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5954   -1.6743    1.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9184   -0.5543    1.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -0.2693    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020    0.8121   -0.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291    1.9016   -0.3170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1423    3.0395   -0.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190    3.3681    1.0291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5670    4.4823    1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558    4.7097    2.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2651    3.8140    1.7598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6719    4.3348    2.9861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344    2.6158    1.9195 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8609    3.0235    2.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914    1.9901    0.5982 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3436    0.6716    0.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5756    0.4671    0.0587 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3111   -0.4225   -1.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991   -0.8023   -1.6040 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2749   -1.4945   -2.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6162   -0.6272   -3.7750 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1353   -1.7913   -0.6164 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1634   -2.4987   -1.2386 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361   -0.9350    0.5127 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0964   -1.7541    1.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5070   -0.1356    1.0675 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9518    0.8835    1.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752    0.2466   -2.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845    0.4274   -4.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7623   -0.6809   -4.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6715   -0.5334   -6.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727   -3.0617   -2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0385   -4.3086    0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1426   -5.9846    3.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7104   -3.3199    4.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -0.3029    4.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467    0.1517    2.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758    1.8611   -1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680    2.5404    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443    5.3846    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044    4.0564    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281    3.8511    2.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2390    4.6262    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4386    5.2965    3.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822    1.9315    2.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709    3.6111    1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251    2.6290    0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842    1.4152   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2129    0.0436   -1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2259   -1.8687   -3.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6022   -2.3570   -2.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510    0.2731   -3.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361   -2.4557   -0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0120   -3.4762   -1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4703   -0.3191    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4473   -2.5849    1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930   -0.8633    1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988    0.6102    2.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9488    1.1552   -2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271    1.4048   -4.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249    0.3750   -6.8099 H   0  0  0  0  0  0  0  0  0  0  0  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
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  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  2  0
 43 44  1  0
 43  3  1  0
 17  6  1  0
 28 19  1  0
 39 30  1  0
 15  8  1  0
  1 45  1  0
  4 46  1  0
  9 47  1  0
 11 48  1  0
 12 49  1  0
 14 50  1  0
 16 51  1  0
 19 52  1  6
 21 53  1  1
 22 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  6
 25 58  1  0
 26 59  1  1
 27 60  1  0
 28 61  1  6
 30 62  1  6
 32 63  1  6
 33 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  1
 36 68  1  0
 37 69  1  6
 38 70  1  0
 39 71  1  1
 40 72  1  0
 41 73  1  0
 42 74  1  0
 44 75  1  0
M  CHG  2   2  -1   7   1
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -1.183  -5.797   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.151  -6.567   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.151  -3.487   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.851  -1.947   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.517  -4.257   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.850  -1.177   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.152   4.983   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.850   3.443   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.183  -4.257   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.851  -3.487   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.184  -1.947   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.485  -5.797   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.517  -1.177   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.485  -4.257   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.184  -3.487   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.516  -1.947   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.152   3.443   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.516   2.673   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.486   2.673   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.183   3.443   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.486   1.133   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.151   2.673   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.152   0.363   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.516  -3.487   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.151   1.133   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.818   1.133   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.183   0.363   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.486   5.753   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -3.850   4.983   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -9.185  -4.257   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.818  -6.567   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.517   0.363   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.818  -3.487   0.000  0.00  0.00           O-1
HETATM   34  O   UNK     0       6.819   3.443   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.183   4.983   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.819   0.363   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.485   3.443   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.152  -1.177   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -3.850  -4.257   0.000  0.00  0.00           O+1
HETATM   40  O   UNK     0      -1.183  -1.177   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.818   2.673   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.516   1.133   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.485   0.363   0.000  0.00  0.00           O+0
HETATM   44 Cl   UNK     0      10.559   0.000   0.000  0.00  0.00          Cl+0
HETATM   45  H   UNK     0       5.486   4.213   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.516   4.213   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.819   1.903   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.151   4.213   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.152   1.903   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.485   1.903   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.486  -0.407   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.183   1.903   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.818  -0.407   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.151  -0.407   0.000  0.00  0.00           H+0
CONECT    1    2    9                                                       
CONECT    2    1   12                                                       
CONECT    3    9   14                                                       
CONECT    4   10   13                                                       
CONECT    5   10   15                                                       
CONECT    6   11   16                                                       
CONECT    7   17   28                                                       
CONECT    8   18   29                                                       
CONECT    9    1    3   24                                                  
CONECT   10    4    5   30                                                  
CONECT   11    6   13   15                                                  
CONECT   12    2   14   31                                                  
CONECT   13    4   11   32                                                  
CONECT   14    3   12   33                                                  
CONECT   15    5   11   39                                                  
CONECT   16    6   24   40                                                  
CONECT   17    7   19   41   45                                             
CONECT   18    8   20   42   46                                             
CONECT   19   17   21   34   47                                             
CONECT   20   18   22   35   48                                             
CONECT   21   19   23   36   49                                             
CONECT   22   20   25   37   50                                             
CONECT   23   21   26   38   51                                             
CONECT   24    9   16   39                                                  
CONECT   25   22   27   43   52                                             
CONECT   26   23   41   43   53                                             
CONECT   27   25   40   42   54                                             
CONECT   28    7                                                            
CONECT   29    8                                                            
CONECT   30   10                                                            
CONECT   31   12                                                            
CONECT   32   13                                                            
CONECT   33   14                                                            
CONECT   34   19                                                            
CONECT   35   20                                                            
CONECT   36   21                                                            
CONECT   37   22                                                            
CONECT   38   23                                                            
CONECT   39   15   24                                                       
CONECT   40   16   27                                                       
CONECT   41   17   26                                                       
CONECT   42   18   27                                                       
CONECT   43   25   26                                                       
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   25                                                            
CONECT   53   26                                                            
CONECT   54   27                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  114    0
END

COMPND    HMDB0302891
HETATM    1 CL1  UNL     1       0.692   0.000   0.000  1.00  0.00          CL  
HETATM    2  O1  UNL     1      -1.803  -3.071  -5.241  1.00  0.00           O1-
HETATM    3  C1  UNL     1      -1.828  -1.927  -4.417  1.00  0.00           C  
HETATM    4  C2  UNL     1      -1.916  -2.070  -3.044  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.942  -0.963  -2.182  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.135  -1.155  -0.767  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.795  -2.247  -0.361  1.00  0.00           O1+
HETATM    8  C5  UNL     1      -3.019  -2.506   0.901  1.00  0.00           C  
HETATM    9  C6  UNL     1      -3.713  -3.670   1.241  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.958  -3.956   2.580  1.00  0.00           C  
HETATM   11  O3  UNL     1      -4.651  -5.112   2.919  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.545  -3.139   3.589  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.848  -1.975   3.269  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.420  -1.137   4.263  1.00  0.00           O  
HETATM   15  C10 UNL     1      -2.595  -1.674   1.916  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.918  -0.554   1.557  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.669  -0.269   0.175  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.002   0.812  -0.065  1.00  0.00           O  
HETATM   19  C13 UNL     1      -0.329   1.902  -0.317  1.00  0.00           C  
HETATM   20  O6  UNL     1      -1.142   3.039  -0.246  1.00  0.00           O  
HETATM   21  C14 UNL     1      -1.519   3.368   1.029  1.00  0.00           C  
HETATM   22  C15 UNL     1      -2.567   4.482   1.040  1.00  0.00           C  
HETATM   23  O7  UNL     1      -2.856   4.710   2.404  1.00  0.00           O  
HETATM   24  C16 UNL     1      -0.265   3.814   1.760  1.00  0.00           C  
HETATM   25  O8  UNL     1      -0.672   4.335   2.986  1.00  0.00           O  
HETATM   26  C17 UNL     1       0.634   2.616   1.920  1.00  0.00           C  
HETATM   27  O9  UNL     1       1.861   3.024   2.513  1.00  0.00           O  
HETATM   28  C18 UNL     1       0.891   1.990   0.598  1.00  0.00           C  
HETATM   29  O10 UNL     1       1.344   0.672   0.692  1.00  0.00           O  
HETATM   30  C19 UNL     1       2.576   0.467   0.059  1.00  0.00           C  
HETATM   31  O11 UNL     1       2.311  -0.422  -1.023  1.00  0.00           O  
HETATM   32  C20 UNL     1       3.499  -0.802  -1.604  1.00  0.00           C  
HETATM   33  C21 UNL     1       3.275  -1.494  -2.906  1.00  0.00           C  
HETATM   34  O12 UNL     1       2.616  -0.627  -3.775  1.00  0.00           O  
HETATM   35  C22 UNL     1       4.135  -1.791  -0.616  1.00  0.00           C  
HETATM   36  O13 UNL     1       5.163  -2.499  -1.239  1.00  0.00           O  
HETATM   37  C23 UNL     1       4.636  -0.935   0.513  1.00  0.00           C  
HETATM   38  O14 UNL     1       5.096  -1.754   1.566  1.00  0.00           O  
HETATM   39  C24 UNL     1       3.507  -0.136   1.067  1.00  0.00           C  
HETATM   40  O15 UNL     1       3.952   0.884   1.914  1.00  0.00           O  
HETATM   41  C25 UNL     1      -1.875   0.247  -2.804  1.00  0.00           C  
HETATM   42  C26 UNL     1      -1.785   0.427  -4.184  1.00  0.00           C  
HETATM   43  C27 UNL     1      -1.762  -0.681  -4.988  1.00  0.00           C  
HETATM   44  O16 UNL     1      -1.671  -0.533  -6.366  1.00  0.00           O  
HETATM   45  H1  UNL     1      -0.692   0.000   0.000  1.00  0.00           H  
HETATM   46  H2  UNL     1      -1.973  -3.062  -2.587  1.00  0.00           H  
HETATM   47  H3  UNL     1      -4.039  -4.309   0.448  1.00  0.00           H  
HETATM   48  H4  UNL     1      -4.143  -5.985   3.091  1.00  0.00           H  
HETATM   49  H5  UNL     1      -3.710  -3.320   4.624  1.00  0.00           H  
HETATM   50  H6  UNL     1      -1.926  -0.303   4.086  1.00  0.00           H  
HETATM   51  H7  UNL     1      -1.547   0.152   2.278  1.00  0.00           H  
HETATM   52  H8  UNL     1       0.076   1.861  -1.403  1.00  0.00           H  
HETATM   53  H9  UNL     1      -1.968   2.540   1.610  1.00  0.00           H  
HETATM   54  H10 UNL     1      -2.244   5.385   0.520  1.00  0.00           H  
HETATM   55  H11 UNL     1      -3.504   4.056   0.615  1.00  0.00           H  
HETATM   56  H12 UNL     1      -2.928   3.851   2.897  1.00  0.00           H  
HETATM   57  H13 UNL     1       0.239   4.626   1.172  1.00  0.00           H  
HETATM   58  H14 UNL     1      -0.439   5.296   3.029  1.00  0.00           H  
HETATM   59  H15 UNL     1       0.182   1.931   2.668  1.00  0.00           H  
HETATM   60  H16 UNL     1       2.371   3.611   1.875  1.00  0.00           H  
HETATM   61  H17 UNL     1       1.625   2.629   0.026  1.00  0.00           H  
HETATM   62  H18 UNL     1       2.984   1.415  -0.345  1.00  0.00           H  
HETATM   63  H19 UNL     1       4.213   0.044  -1.732  1.00  0.00           H  
HETATM   64  H20 UNL     1       4.226  -1.869  -3.322  1.00  0.00           H  
HETATM   65  H21 UNL     1       2.602  -2.357  -2.752  1.00  0.00           H  
HETATM   66  H22 UNL     1       3.051   0.273  -3.625  1.00  0.00           H  
HETATM   67  H23 UNL     1       3.336  -2.456  -0.249  1.00  0.00           H  
HETATM   68  H24 UNL     1       5.012  -3.476  -1.053  1.00  0.00           H  
HETATM   69  H25 UNL     1       5.470  -0.319   0.115  1.00  0.00           H  
HETATM   70  H26 UNL     1       5.447  -2.585   1.196  1.00  0.00           H  
HETATM   71  H27 UNL     1       2.893  -0.863   1.689  1.00  0.00           H  
HETATM   72  H28 UNL     1       4.699   0.610   2.480  1.00  0.00           H  
HETATM   73  H29 UNL     1      -1.949   1.155  -2.236  1.00  0.00           H  
HETATM   74  H30 UNL     1      -1.727   1.405  -4.627  1.00  0.00           H  
HETATM   75  H31 UNL     1      -1.625   0.375  -6.810  1.00  0.00           H  
CONECT    1   45
CONECT    2    3
CONECT    3    4    4   43
CONECT    4    5   46
CONECT    5    6   41   41
CONECT    6    7    7   17
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   47
CONECT   10   11   12   12
CONECT   11   48
CONECT   12   13   49
CONECT   13   14   15   15
CONECT   14   50
CONECT   15   16
CONECT   16   17   17   51
CONECT   17   18
CONECT   18   19
CONECT   19   20   28   52
CONECT   20   21
CONECT   21   22   24   53
CONECT   22   23   54   55
CONECT   23   56
CONECT   24   25   26   57
CONECT   25   58
CONECT   26   27   28   59
CONECT   27   60
CONECT   28   29   61
CONECT   29   30
CONECT   30   31   39   62
CONECT   31   32
CONECT   32   33   35   63
CONECT   33   34   64   65
CONECT   34   66
CONECT   35   36   37   67
CONECT   36   68
CONECT   37   38   39   69
CONECT   38   70
CONECT   39   40   71
CONECT   40   72
CONECT   41   42   73
CONECT   42   43   43   74
CONECT   43   44
CONECT   44   75
END

HMDB0302891
     RDKit          3D
Mesocyanin
 75 78  0  0  0  0  0  0  0  0999 V2000
    0.6923    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8031   -3.0707   -5.2408 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.8278   -1.9266   -4.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161   -2.0702   -3.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424   -0.9630   -2.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348   -1.1554   -0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948   -2.2473   -0.3609 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.0194   -2.5056    0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132   -3.6703    1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585   -3.9556    2.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6508   -5.1117    2.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5447   -3.1395    3.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8483   -1.9752    3.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196   -1.1370    4.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5954   -1.6743    1.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9184   -0.5543    1.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -0.2693    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020    0.8121   -0.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291    1.9016   -0.3170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1423    3.0395   -0.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190    3.3681    1.0291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5670    4.4823    1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558    4.7097    2.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2651    3.8140    1.7598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6719    4.3348    2.9861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344    2.6158    1.9195 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8609    3.0235    2.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914    1.9901    0.5982 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3436    0.6716    0.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5756    0.4671    0.0587 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3111   -0.4225   -1.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991   -0.8023   -1.6040 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2749   -1.4945   -2.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6162   -0.6272   -3.7750 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1353   -1.7913   -0.6164 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1634   -2.4987   -1.2386 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361   -0.9350    0.5127 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0964   -1.7541    1.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5070   -0.1356    1.0675 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9518    0.8835    1.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752    0.2466   -2.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845    0.4274   -4.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7623   -0.6809   -4.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6715   -0.5334   -6.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727   -3.0617   -2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0385   -4.3086    0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1426   -5.9846    3.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7104   -3.3199    4.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -0.3029    4.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467    0.1517    2.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758    1.8611   -1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680    2.5404    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443    5.3846    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044    4.0564    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281    3.8511    2.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2390    4.6262    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4386    5.2965    3.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822    1.9315    2.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709    3.6111    1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251    2.6290    0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842    1.4152   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2129    0.0436   -1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2259   -1.8687   -3.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6022   -2.3570   -2.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510    0.2731   -3.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361   -2.4557   -0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0120   -3.4762   -1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4703   -0.3191    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4473   -2.5849    1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930   -0.8633    1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988    0.6102    2.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9488    1.1552   -2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271    1.4048   -4.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249    0.3750   -6.8099 H   0  0  0  0  0  0  0  0  0  0  0  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
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  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  2  0
 43 44  1  0
 43  3  1  0
 17  6  1  0
 28 19  1  0
 39 30  1  0
 15  8  1  0
  1 45  1  0
  4 46  1  0
  9 47  1  0
 11 48  1  0
 12 49  1  0
 14 50  1  0
 16 51  1  0
 19 52  1  6
 21 53  1  1
 22 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  6
 25 58  1  0
 26 59  1  1
 27 60  1  0
 28 61  1  6
 30 62  1  6
 32 63  1  6
 33 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  1
 36 68  1  0
 37 69  1  6
 38 70  1  0
 39 71  1  1
 40 72  1  0
 41 73  1  0
 42 74  1  0
 44 75  1  0
M  CHG  2   2  -1   7   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₁ClO₁₆

Average Molecular Weight

646.98

Monoisotopic Molecular Weight

646.1300626

IUPAC Name

3-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-oxidophenyl)-1λ⁴-chromen-1-ylium hydrochloride

Traditional Name

CAS Registry Number

Not Available

SMILES

Cl.[H][C@]1(CO)O[C@]([H])(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC([O-])=C(O)C=C2)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C27H30O16.ClH/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9;/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33);1H/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27+;/m1./s1

InChI Key

SGNFWBVNFUISGD-XACLPQKHSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-3-O-glycosides

Alternative Parents

Substituents

Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
O-glycosyl compound
Glycosyl compound
Disaccharide
Benzopyran
1-benzopyran
Catechol
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Oxane
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Primary alcohol
Organic zwitterion
Hydrocarbon derivative
Organic salt
Organic oxygen compound
Organic chloride salt
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302891)

Food

Fruit

Drupe

Sour cherry (FooDB: FOOD00146)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.17	ALOGPS
logP	-1.7	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	275.42 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	159.22 m³·mol⁻¹	ChemAxon
Polarizability	56.75 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
AllCCS	[M+H]+	232.74	32859911
AllCCS	[M+H-H2O]+	231.703	32859911
AllCCS	[M+Na]+	233.921	32859911
AllCCS	[M+NH4]+	233.663	32859911
AllCCS	[M-H]-	236.263	32859911
AllCCS	[M+Na-2H]-	238.741	32859911
AllCCS	[M+HCOO]-	241.594	32859911
DeepCCS	[M+H]+	213.777	30932474
DeepCCS	[M-H]-	211.953	30932474
DeepCCS	[M-2H]-	245.973	30932474
DeepCCS	[M+Na]+	219.75	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mesocyanin,2TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	5154.3	Semi standard non polar	33892256
Mesocyanin,2TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	4899.7	Standard non polar	33892256
Mesocyanin,2TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	7518.3	Standard polar	33892256
Mesocyanin,2TMS,isomer #45	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C([O-])=C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[Si](C)(C)C	5146.3	Semi standard non polar	33892256
Mesocyanin,2TMS,isomer #45	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C([O-])=C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[Si](C)(C)C	4868.1	Standard non polar	33892256
Mesocyanin,2TMS,isomer #45	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C([O-])=C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[Si](C)(C)C	7500.2	Standard polar	33892256
Mesocyanin,3TMS,isomer #101	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C([O-])=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4989.9	Semi standard non polar	33892256
Mesocyanin,3TMS,isomer #101	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C([O-])=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4917.8	Standard non polar	33892256
Mesocyanin,3TMS,isomer #101	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C([O-])=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	7009.7	Standard polar	33892256
Mesocyanin,3TMS,isomer #111	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C([O-])=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H]1O	4967.3	Semi standard non polar	33892256
Mesocyanin,3TMS,isomer #111	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C([O-])=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H]1O	4881.3	Standard non polar	33892256
Mesocyanin,3TMS,isomer #111	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C([O-])=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H]1O	6864.1	Standard polar	33892256
Mesocyanin,3TMS,isomer #119	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C([O-])=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@H]1O	4961.1	Semi standard non polar	33892256
Mesocyanin,3TMS,isomer #119	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C([O-])=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@H]1O	4881.6	Standard non polar	33892256
Mesocyanin,3TMS,isomer #119	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C([O-])=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@H]1O	6857.7	Standard polar	33892256
Mesocyanin,3TMS,isomer #38	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	4987.3	Semi standard non polar	33892256
Mesocyanin,3TMS,isomer #38	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	4859.9	Standard non polar	33892256
Mesocyanin,3TMS,isomer #38	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	6966.1	Standard polar	33892256
Mesocyanin,3TMS,isomer #44	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	4979.6	Semi standard non polar	33892256
Mesocyanin,3TMS,isomer #44	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	4852.0	Standard non polar	33892256
Mesocyanin,3TMS,isomer #44	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	6939.6	Standard polar	33892256
Mesocyanin,3TMS,isomer #51	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	4957.9	Semi standard non polar	33892256
Mesocyanin,3TMS,isomer #51	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	4892.1	Standard non polar	33892256
Mesocyanin,3TMS,isomer #51	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	6899.9	Standard polar	33892256
Mesocyanin,3TMS,isomer #52	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	4938.3	Semi standard non polar	33892256
Mesocyanin,3TMS,isomer #52	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	4889.0	Standard non polar	33892256
Mesocyanin,3TMS,isomer #52	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	6893.0	Standard polar	33892256
Mesocyanin,3TMS,isomer #53	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	4960.8	Semi standard non polar	33892256
Mesocyanin,3TMS,isomer #53	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	4889.5	Standard non polar	33892256
Mesocyanin,3TMS,isomer #53	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	6936.9	Standard polar	33892256
Mesocyanin,3TMS,isomer #54	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C([O-])=C3)=[O+]C2=C1	5009.2	Semi standard non polar	33892256
Mesocyanin,3TMS,isomer #54	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C([O-])=C3)=[O+]C2=C1	4865.4	Standard non polar	33892256
Mesocyanin,3TMS,isomer #54	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C([O-])=C3)=[O+]C2=C1	6993.0	Standard polar	33892256
Mesocyanin,3TMS,isomer #71	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C([O-])=C3)=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C12	4975.6	Semi standard non polar	33892256
Mesocyanin,3TMS,isomer #71	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C([O-])=C3)=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C12	4841.2	Standard non polar	33892256
Mesocyanin,3TMS,isomer #71	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C([O-])=C3)=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C12	6949.8	Standard polar	33892256
Mesocyanin,3TMS,isomer #86	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1[O-]	5005.9	Semi standard non polar	33892256
Mesocyanin,3TMS,isomer #86	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1[O-]	4854.0	Standard non polar	33892256
Mesocyanin,3TMS,isomer #86	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1[O-]	6957.0	Standard polar	33892256
Mesocyanin,4TMS,isomer #106	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C([O-])=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4876.0	Semi standard non polar	33892256
Mesocyanin,4TMS,isomer #106	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C([O-])=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4881.9	Standard non polar	33892256
Mesocyanin,4TMS,isomer #106	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C([O-])=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	6605.9	Standard polar	33892256
Mesocyanin,4TMS,isomer #107	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	4859.9	Semi standard non polar	33892256
Mesocyanin,4TMS,isomer #107	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	4858.8	Standard non polar	33892256
Mesocyanin,4TMS,isomer #107	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	6496.3	Standard polar	33892256
Mesocyanin,4TMS,isomer #108	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	4846.4	Semi standard non polar	33892256
Mesocyanin,4TMS,isomer #108	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	4852.3	Standard non polar	33892256
Mesocyanin,4TMS,isomer #108	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	6492.5	Standard polar	33892256
Mesocyanin,4TMS,isomer #109	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	4868.4	Semi standard non polar	33892256
Mesocyanin,4TMS,isomer #109	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	4857.4	Standard non polar	33892256
Mesocyanin,4TMS,isomer #109	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	6526.0	Standard polar	33892256
Mesocyanin,4TMS,isomer #110	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C([O-])=C3)=[O+]C2=C1	4898.3	Semi standard non polar	33892256
Mesocyanin,4TMS,isomer #110	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C([O-])=C3)=[O+]C2=C1	4827.1	Standard non polar	33892256
Mesocyanin,4TMS,isomer #110	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C([O-])=C3)=[O+]C2=C1	6582.6	Standard polar	33892256
Mesocyanin,4TMS,isomer #125	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	4844.5	Semi standard non polar	33892256
Mesocyanin,4TMS,isomer #125	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	4858.1	Standard non polar	33892256
Mesocyanin,4TMS,isomer #125	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	6497.6	Standard polar	33892256
Mesocyanin,4TMS,isomer #126	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	4842.2	Semi standard non polar	33892256
Mesocyanin,4TMS,isomer #126	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	4867.3	Standard non polar	33892256
Mesocyanin,4TMS,isomer #126	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	6482.1	Standard polar	33892256
Mesocyanin,4TMS,isomer #127	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C([O-])=C3)=[O+]C2=C1	4872.9	Semi standard non polar	33892256
Mesocyanin,4TMS,isomer #127	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C([O-])=C3)=[O+]C2=C1	4860.0	Standard non polar	33892256
Mesocyanin,4TMS,isomer #127	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C([O-])=C3)=[O+]C2=C1	6549.3	Standard polar	33892256
Mesocyanin,4TMS,isomer #128	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	4857.4	Semi standard non polar	33892256
Mesocyanin,4TMS,isomer #128	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	4853.8	Standard non polar	33892256
Mesocyanin,4TMS,isomer #128	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	6525.1	Standard polar	33892256
Mesocyanin,4TMS,isomer #129	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C([O-])=C3)=[O+]C2=C1	4859.1	Semi standard non polar	33892256
Mesocyanin,4TMS,isomer #129	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C([O-])=C3)=[O+]C2=C1	4853.9	Standard non polar	33892256
Mesocyanin,4TMS,isomer #129	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C([O-])=C3)=[O+]C2=C1	6546.2	Standard polar	33892256
Mesocyanin,4TMS,isomer #130	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C([O-])=C3)=[O+]C2=C1	4881.0	Semi standard non polar	33892256
Mesocyanin,4TMS,isomer #130	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C([O-])=C3)=[O+]C2=C1	4859.4	Standard non polar	33892256
Mesocyanin,4TMS,isomer #130	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C([O-])=C3)=[O+]C2=C1	6578.5	Standard polar	33892256
Mesocyanin,4TMS,isomer #141	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1[O-]	4887.6	Semi standard non polar	33892256
Mesocyanin,4TMS,isomer #141	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1[O-]	4818.6	Standard non polar	33892256
Mesocyanin,4TMS,isomer #141	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1[O-]	6590.6	Standard polar	33892256
Mesocyanin,4TMS,isomer #156	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C([O-])=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4858.7	Semi standard non polar	33892256
Mesocyanin,4TMS,isomer #156	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C([O-])=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4873.7	Standard non polar	33892256
Mesocyanin,4TMS,isomer #156	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C([O-])=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	6613.9	Standard polar	33892256
Mesocyanin,4TMS,isomer #157	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C([O-])=C3)=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C12	4847.5	Semi standard non polar	33892256
Mesocyanin,4TMS,isomer #157	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C([O-])=C3)=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C12	4849.7	Standard non polar	33892256
Mesocyanin,4TMS,isomer #157	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C([O-])=C3)=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C12	6504.7	Standard polar	33892256
Mesocyanin,4TMS,isomer #158	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C([O-])=C3)=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C=C12	4834.8	Semi standard non polar	33892256
Mesocyanin,4TMS,isomer #158	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C([O-])=C3)=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C=C12	4843.7	Standard non polar	33892256
Mesocyanin,4TMS,isomer #158	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C([O-])=C3)=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C=C12	6501.8	Standard polar	33892256
Mesocyanin,4TMS,isomer #159	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C([O-])=C3)=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C=C12	4854.1	Semi standard non polar	33892256
Mesocyanin,4TMS,isomer #159	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C([O-])=C3)=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C=C12	4848.4	Standard non polar	33892256
Mesocyanin,4TMS,isomer #159	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C([O-])=C3)=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C=C12	6534.3	Standard polar	33892256
Mesocyanin,4TMS,isomer #176	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C([O-])=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4903.9	Semi standard non polar	33892256
Mesocyanin,4TMS,isomer #176	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C([O-])=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4888.7	Standard non polar	33892256
Mesocyanin,4TMS,isomer #176	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C([O-])=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	6618.0	Standard polar	33892256
Mesocyanin,4TMS,isomer #177	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1[O-]	4889.6	Semi standard non polar	33892256
Mesocyanin,4TMS,isomer #177	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1[O-]	4865.0	Standard non polar	33892256
Mesocyanin,4TMS,isomer #177	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1[O-]	6507.5	Standard polar	33892256
Mesocyanin,4TMS,isomer #178	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1[O-]	4875.8	Semi standard non polar	33892256
Mesocyanin,4TMS,isomer #178	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1[O-]	4859.8	Standard non polar	33892256
Mesocyanin,4TMS,isomer #178	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1[O-]	6504.3	Standard polar	33892256
Mesocyanin,4TMS,isomer #179	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1[O-]	4901.5	Semi standard non polar	33892256
Mesocyanin,4TMS,isomer #179	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1[O-]	4863.4	Standard non polar	33892256
Mesocyanin,4TMS,isomer #179	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1[O-]	6537.4	Standard polar	33892256
Mesocyanin,4TMS,isomer #196	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C([O-])=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4878.9	Semi standard non polar	33892256
Mesocyanin,4TMS,isomer #196	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C([O-])=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4915.4	Standard non polar	33892256
Mesocyanin,4TMS,isomer #196	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C([O-])=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	6564.8	Standard polar	33892256
Mesocyanin,4TMS,isomer #197	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C([O-])=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4859.5	Semi standard non polar	33892256
Mesocyanin,4TMS,isomer #197	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C([O-])=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4911.9	Standard non polar	33892256
Mesocyanin,4TMS,isomer #197	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C([O-])=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	6527.8	Standard polar	33892256
Mesocyanin,4TMS,isomer #198	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C([O-])=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4889.0	Semi standard non polar	33892256
Mesocyanin,4TMS,isomer #198	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C([O-])=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4903.2	Standard non polar	33892256
Mesocyanin,4TMS,isomer #198	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C([O-])=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	6533.7	Standard polar	33892256
Mesocyanin,4TMS,isomer #207	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C([O-])=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4861.4	Semi standard non polar	33892256
Mesocyanin,4TMS,isomer #207	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C([O-])=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4862.2	Standard non polar	33892256
Mesocyanin,4TMS,isomer #207	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C([O-])=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	6454.8	Standard polar	33892256
Mesocyanin,4TMS,isomer #65	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C([O-])=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4924.4	Semi standard non polar	33892256
Mesocyanin,4TMS,isomer #65	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C([O-])=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4938.7	Standard non polar	33892256
Mesocyanin,4TMS,isomer #65	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C([O-])=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	6638.5	Standard polar	33892256
Mesocyanin,4TMS,isomer #85	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	4879.7	Semi standard non polar	33892256
Mesocyanin,4TMS,isomer #85	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	4817.8	Standard non polar	33892256
Mesocyanin,4TMS,isomer #85	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	6566.1	Standard polar	33892256
Mesocyanin,4TMS,isomer #92	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	4854.3	Semi standard non polar	33892256
Mesocyanin,4TMS,isomer #92	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	4851.9	Standard non polar	33892256
Mesocyanin,4TMS,isomer #92	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	6533.2	Standard polar	33892256
Mesocyanin,4TMS,isomer #93	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	4844.7	Semi standard non polar	33892256
Mesocyanin,4TMS,isomer #93	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	4844.4	Standard non polar	33892256
Mesocyanin,4TMS,isomer #93	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	6529.7	Standard polar	33892256
Mesocyanin,4TMS,isomer #94	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	4859.2	Semi standard non polar	33892256
Mesocyanin,4TMS,isomer #94	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	4851.4	Standard non polar	33892256
Mesocyanin,4TMS,isomer #94	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	6562.3	Standard polar	33892256
Mesocyanin,4TMS,isomer #95	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C([O-])=C3)=[O+]C2=C1	4880.3	Semi standard non polar	33892256
Mesocyanin,4TMS,isomer #95	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C([O-])=C3)=[O+]C2=C1	4819.3	Standard non polar	33892256
Mesocyanin,4TMS,isomer #95	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C([O-])=C3)=[O+]C2=C1	6617.6	Standard polar	33892256
Mesocyanin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	5497.5	Semi standard non polar	33892256
Mesocyanin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	5331.3	Standard non polar	33892256
Mesocyanin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C([O-])=C3)=[O+]C2=C1	7286.2	Standard polar	33892256
Mesocyanin,2TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[C@@H]2OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C([O-])=C2)[C@H](O)[C@@H](O)[C@@H]1O	5480.2	Semi standard non polar	33892256
Mesocyanin,2TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[C@@H]2OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C([O-])=C2)[C@H](O)[C@@H](O)[C@@H]1O	5399.7	Standard non polar	33892256
Mesocyanin,2TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[C@@H]2OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C([O-])=C2)[C@H](O)[C@@H](O)[C@@H]1O	7364.5	Standard polar	33892256
Mesocyanin,2TBDMS,isomer #45	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C([O-])=C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[Si](C)(C)C(C)(C)C	5487.7	Semi standard non polar	33892256
Mesocyanin,2TBDMS,isomer #45	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C([O-])=C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[Si](C)(C)C(C)(C)C	5336.9	Standard non polar	33892256
Mesocyanin,2TBDMS,isomer #45	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C([O-])=C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[Si](C)(C)C(C)(C)C	7269.9	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mesocyanin 10V, Positive-QTOF	splash10-0002-0000009000-77711cadcd3a0cbfa4a4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mesocyanin 20V, Positive-QTOF	splash10-0002-0000009000-77711cadcd3a0cbfa4a4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mesocyanin 40V, Positive-QTOF	splash10-0002-0000009000-77711cadcd3a0cbfa4a4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mesocyanin 10V, Negative-QTOF	splash10-0002-0000009000-97cde6d73de6e3b1d3bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mesocyanin 20V, Negative-QTOF	splash10-0002-0000009000-97cde6d73de6e3b1d3bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mesocyanin 40V, Negative-QTOF	splash10-0002-0000009000-97cde6d73de6e3b1d3bc	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB006712

KNApSAcK ID

Not Available

Chemspider ID

16736118

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20055084

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Mesocyanin (HMDB0302891)

MOL for HMDB0302891 (Mesocyanin)

3D MOL for HMDB0302891 (Mesocyanin)

3D SDF for HMDB0302891 (Mesocyanin)

3D-SDF for HMDB0302891 (Mesocyanin)

PDB for HMDB0302891 (Mesocyanin)

3D PDB for HMDB0302891 (Mesocyanin)

SMILES for HMDB0302891 (Mesocyanin)

INCHI for HMDB0302891 (Mesocyanin)

Structure for HMDB0302891 (Mesocyanin)

3D Structure for HMDB0302891 (Mesocyanin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra