Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:49:47 UTC

Update Date

2022-03-07 02:53:58 UTC

HMDB ID

HMDB0034052

Secondary Accession Numbers

HMDB34052

Metabolite Identification

Common Name

Safflomin C

Description

Safflomin C belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group. Thus, safflomin C is considered to be a flavonoid. Safflomin C has been detected, but not quantified in, a few different foods, such as fats and oils, herbs and spices, and safflowers (Carthamus tinctorius). This could make safflomin C a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Safflomin C.

Structure

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


  Mrv0541 05061307322D          

 44 47  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670   -9.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425   -9.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054  -10.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809   -9.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -9.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307   -8.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -8.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6927  -10.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437  -10.6936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690   -9.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -8.5659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552   -8.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  3  2  0  0  0  0
 13  1  2  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  2  0  0  0  0
 14  5  1  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  0  0  0  0
 19 12  1  0  0  0  0
 20 11  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  2  0  0  0  0
 25 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27 21  2  0  0  0  0
 28 22  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
 30 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 12  1  0  0  0  0
 32 15  1  0  0  0  0
 33 16  1  0  0  0  0
 34 18  2  0  0  0  0
 35 20  2  0  0  0  0
 36 20  1  0  0  0  0
 37 23  1  0  0  0  0
 38 24  1  0  0  0  0
 39 25  1  0  0  0  0
 40 26  1  0  0  0  0
 41 27  1  0  0  0  0
 42 28  2  0  0  0  0
 43 30  1  0  0  0  0
 44 19  1  0  0  0  0
 44 29  1  0  0  0  0
M  END

HMDB0034052
     RDKit          3D
Safflomin C
 74 77  0  0  0  0  0  0  0  0999 V2000
   -3.3654   -4.5690   -3.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9831   -4.0541   -2.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0573   -4.7164   -1.5422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4809   -2.7103   -1.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216   -2.8820   -1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109   -1.6329   -0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881   -0.5385   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2959   -0.5132   -0.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402    0.6880   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320    1.0280    1.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489    1.8515   -1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3934    2.8108   -0.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232    3.6469    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1329    4.7459    0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3994    5.4222   -0.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697    4.3691    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9287    5.2758   -1.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848    3.2946   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2528    4.0016   -0.9385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449    2.4258   -1.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550    1.5650   -1.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2247    0.3873    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915    1.2578    0.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318   -0.7782   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413   -0.9526   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833   -2.1792   -0.6404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032   -0.2807    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8022    0.8848    0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725    1.3359    1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3177    2.6301    1.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    3.0964    1.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7049    2.3410    1.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9634    2.7907    2.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5699    1.0482    1.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2993    0.5888    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1371   -1.7279   -0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819   -2.8972   -1.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475   -3.9875   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0517   -3.8673    0.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004   -4.9059    1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366   -6.0810    1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899   -7.1192    2.2356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254   -6.2228    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881   -5.1638   -0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7683   -5.2058   -2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6668   -1.9697   -2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835   -2.5549   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533   -3.1750   -2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8516   -0.1124    0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3953    0.3957    1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7193    1.5070   -1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961    3.2358    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500    4.3016    1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2838    5.4738    1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7185    6.3545   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    4.8833    0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6232    6.0101   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4422    2.7486    0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0826    3.5058   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3384    3.1727   -2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2857    1.9536   -2.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811   -0.8872    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    1.5807    0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4472    3.2653    1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7120    4.1062    2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3817    2.6879    3.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4331    0.3981    1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2652   -0.4076    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261   -2.8940   -2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820   -2.9838    1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455   -4.8236    2.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155   -7.8104    2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4819   -7.1555   -0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9289   -5.3069   -1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 24 36  2  0
 36 37  1  0
  5 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 36  6  1  0
 44 38  1  0
 20 11  1  0
 35 29  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  8 49  1  0
 10 50  1  0
 11 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 27 62  1  0
 28 63  1  0
 30 64  1  0
 31 65  1  0
 33 66  1  0
 34 67  1  0
 35 68  1  0
 37 69  1  0
 39 70  1  0
 40 71  1  0
 42 72  1  0
 43 73  1  0
 44 74  1  0
M  END


  Mrv0541 05061307322D          

 44 47  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670   -9.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425   -9.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054  -10.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809   -9.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -9.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307   -8.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -8.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6927  -10.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437  -10.6936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690   -9.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -8.5659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552   -8.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  3  2  0  0  0  0
 13  1  2  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  2  0  0  0  0
 14  5  1  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  0  0  0  0
 19 12  1  0  0  0  0
 20 11  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  2  0  0  0  0
 25 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27 21  2  0  0  0  0
 28 22  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
 30 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 12  1  0  0  0  0
 32 15  1  0  0  0  0
 33 16  1  0  0  0  0
 34 18  2  0  0  0  0
 35 20  2  0  0  0  0
 36 20  1  0  0  0  0
 37 23  1  0  0  0  0
 38 24  1  0  0  0  0
 39 25  1  0  0  0  0
 40 26  1  0  0  0  0
 41 27  1  0  0  0  0
 42 28  2  0  0  0  0
 43 30  1  0  0  0  0
 44 19  1  0  0  0  0
 44 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034052

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(C(O)C(O)C1O)C1(O)C(O)=C(C(CC(O)=O)C2=CC=C(O)C=C2)C(O)=C(C(=O)\C=C\C2=CC=C(O)C=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H30O14/c31-12-19-23(37)25(39)26(40)29(44-19)30(43)27(41)21(17(11-20(35)36)14-4-8-16(33)9-5-14)24(38)22(28(30)42)18(34)10-3-13-1-6-15(32)7-2-13/h1-10,17,19,23,25-26,29,31-33,37-41,43H,11-12H2,(H,35,36)/b10-3+

> <INCHI_KEY>
CCEKPTFNQKNHKZ-XCVCLJGOSA-N

> <FORMULA>
C30H30O14

> <MOLECULAR_WEIGHT>
614.5508

> <EXACT_MASS>
614.163555668

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
59.72622967618837

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4-hydroxyphenyl)-3-{2,3,6-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}propanoic acid

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-0.6346215316666663

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.7904706410841813

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.213206546904593

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6467944379096418

> <JCHEM_POLAR_SURFACE_AREA>
262.73999999999995

> <JCHEM_REFRACTIVITY>
151.9359000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
safflomin C

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034052
     RDKit          3D
Safflomin C
 74 77  0  0  0  0  0  0  0  0999 V2000
   -3.3654   -4.5690   -3.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9831   -4.0541   -2.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0573   -4.7164   -1.5422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4809   -2.7103   -1.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216   -2.8820   -1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109   -1.6329   -0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881   -0.5385   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2959   -0.5132   -0.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402    0.6880   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320    1.0280    1.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489    1.8515   -1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3934    2.8108   -0.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232    3.6469    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1329    4.7459    0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3994    5.4222   -0.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697    4.3691    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9287    5.2758   -1.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848    3.2946   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2528    4.0016   -0.9385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449    2.4258   -1.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550    1.5650   -1.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2247    0.3873    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915    1.2578    0.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318   -0.7782   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413   -0.9526   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833   -2.1792   -0.6404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032   -0.2807    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8022    0.8848    0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725    1.3359    1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3177    2.6301    1.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    3.0964    1.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7049    2.3410    1.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9634    2.7907    2.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5699    1.0482    1.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2993    0.5888    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1371   -1.7279   -0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819   -2.8972   -1.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475   -3.9875   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0517   -3.8673    0.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004   -4.9059    1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366   -6.0810    1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899   -7.1192    2.2356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254   -6.2228    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881   -5.1638   -0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7683   -5.2058   -2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6668   -1.9697   -2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835   -2.5549   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533   -3.1750   -2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8516   -0.1124    0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3953    0.3957    1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7193    1.5070   -1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961    3.2358    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500    4.3016    1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2838    5.4738    1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7185    6.3545   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    4.8833    0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6232    6.0101   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4422    2.7486    0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0826    3.5058   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3384    3.1727   -2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2857    1.9536   -2.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811   -0.8872    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    1.5807    0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4472    3.2653    1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7120    4.1062    2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3817    2.6879    3.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4331    0.3981    1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2652   -0.4076    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261   -2.8940   -2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820   -2.9838    1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455   -4.8236    2.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155   -7.8104    2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4819   -7.1555   -0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9289   -5.3069   -1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 24 36  2  0
 36 37  1  0
  5 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 36  6  1  0
 44 38  1  0
 20 11  1  0
 35 29  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  8 49  1  0
 10 50  1  0
 11 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 27 62  1  0
 28 63  1  0
 30 64  1  0
 31 65  1  0
 33 66  1  0
 34 67  1  0
 35 68  1  0
 37 69  1  0
 39 70  1  0
 40 71  1  0
 42 72  1  0
 43 73  1  0
 44 74  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.525 -17.457   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.986 -17.403   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.170 -18.709   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.631 -18.655   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.908 -17.296   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.724 -15.990   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.341 -16.151   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.893 -20.069   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.815 -19.961   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.369 -17.242   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.278 -15.990   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       6.263 -16.043   0.000  0.00  0.00           O+0
CONECT    1    6   13                                                       
CONECT    2    7   13                                                       
CONECT    3   10   13                                                       
CONECT    4    8   14                                                       
CONECT    5    9   14                                                       
CONECT    6    1   15                                                       
CONECT    7    2   15                                                       
CONECT    8    4   16                                                       
CONECT    9    5   16                                                       
CONECT   10    3   18                                                       
CONECT   11   17   20                                                       
CONECT   12   19   31                                                       
CONECT   13    1    2    3                                                  
CONECT   14    4    5   17                                                  
CONECT   15    6    7   32                                                  
CONECT   16    8    9   33                                                  
CONECT   17   11   14   21                                                  
CONECT   18   10   22   34                                                  
CONECT   19   12   23   44                                                  
CONECT   20   11   35   36                                                  
CONECT   21   17   24   27                                                  
CONECT   22   18   24   28                                                  
CONECT   23   19   25   37                                                  
CONECT   24   21   22   38                                                  
CONECT   25   23   26   39                                                  
CONECT   26   25   29   40                                                  
CONECT   27   21   30   41                                                  
CONECT   28   22   30   42                                                  
CONECT   29   26   30   44                                                  
CONECT   30   27   28   29   43                                             
CONECT   31   12                                                            
CONECT   32   15                                                            
CONECT   33   16                                                            
CONECT   34   18                                                            
CONECT   35   20                                                            
CONECT   36   20                                                            
CONECT   37   23                                                            
CONECT   38   24                                                            
CONECT   39   25                                                            
CONECT   40   26                                                            
CONECT   41   27                                                            
CONECT   42   28                                                            
CONECT   43   30                                                            
CONECT   44   19   29                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

COMPND    HMDB0034052
HETATM    1  O1  UNL     1      -3.365  -4.569  -3.052  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.983  -4.054  -2.096  1.00  0.00           C  
HETATM    3  O2  UNL     1      -5.057  -4.716  -1.542  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.481  -2.710  -1.611  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.022  -2.882  -1.388  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.311  -1.633  -0.926  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.888  -0.538  -0.538  1.00  0.00           C  
HETATM    8  O3  UNL     1      -3.296  -0.513  -0.533  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.240   0.688  -0.113  1.00  0.00           C  
HETATM   10  O4  UNL     1      -1.732   1.028   1.175  1.00  0.00           O  
HETATM   11  C7  UNL     1      -1.249   1.851  -1.048  1.00  0.00           C  
HETATM   12  O5  UNL     1      -0.393   2.811  -0.490  1.00  0.00           O  
HETATM   13  C8  UNL     1      -0.923   3.647   0.429  1.00  0.00           C  
HETATM   14  C9  UNL     1       0.133   4.746   0.670  1.00  0.00           C  
HETATM   15  O6  UNL     1       0.399   5.422  -0.496  1.00  0.00           O  
HETATM   16  C10 UNL     1      -2.170   4.369   0.039  1.00  0.00           C  
HETATM   17  O7  UNL     1      -1.929   5.276  -1.002  1.00  0.00           O  
HETATM   18  C11 UNL     1      -3.185   3.295  -0.390  1.00  0.00           C  
HETATM   19  O8  UNL     1      -4.253   4.002  -0.938  1.00  0.00           O  
HETATM   20  C12 UNL     1      -2.545   2.426  -1.453  1.00  0.00           C  
HETATM   21  O9  UNL     1      -3.455   1.565  -1.965  1.00  0.00           O  
HETATM   22  C13 UNL     1       0.225   0.387   0.192  1.00  0.00           C  
HETATM   23  O10 UNL     1       0.792   1.258   0.903  1.00  0.00           O  
HETATM   24  C14 UNL     1       0.932  -0.778  -0.266  1.00  0.00           C  
HETATM   25  C15 UNL     1       2.341  -0.953  -0.178  1.00  0.00           C  
HETATM   26  O11 UNL     1       2.683  -2.179  -0.640  1.00  0.00           O  
HETATM   27  C16 UNL     1       3.503  -0.281   0.223  1.00  0.00           C  
HETATM   28  C17 UNL     1       3.802   0.885   0.709  1.00  0.00           C  
HETATM   29  C18 UNL     1       5.172   1.336   1.057  1.00  0.00           C  
HETATM   30  C19 UNL     1       5.318   2.630   1.567  1.00  0.00           C  
HETATM   31  C20 UNL     1       6.564   3.096   1.914  1.00  0.00           C  
HETATM   32  C21 UNL     1       7.705   2.341   1.784  1.00  0.00           C  
HETATM   33  O12 UNL     1       8.963   2.791   2.127  1.00  0.00           O  
HETATM   34  C22 UNL     1       7.570   1.048   1.275  1.00  0.00           C  
HETATM   35  C23 UNL     1       6.299   0.589   0.927  1.00  0.00           C  
HETATM   36  C24 UNL     1       0.137  -1.728  -0.788  1.00  0.00           C  
HETATM   37  O13 UNL     1       0.782  -2.897  -1.228  1.00  0.00           O  
HETATM   38  C25 UNL     1      -1.748  -3.987  -0.411  1.00  0.00           C  
HETATM   39  C26 UNL     1      -2.052  -3.867   0.919  1.00  0.00           C  
HETATM   40  C27 UNL     1      -1.800  -4.906   1.794  1.00  0.00           C  
HETATM   41  C28 UNL     1      -1.237  -6.081   1.336  1.00  0.00           C  
HETATM   42  O14 UNL     1      -0.990  -7.119   2.236  1.00  0.00           O  
HETATM   43  C29 UNL     1      -0.925  -6.223   0.015  1.00  0.00           C  
HETATM   44  C30 UNL     1      -1.188  -5.164  -0.848  1.00  0.00           C  
HETATM   45  H1  UNL     1      -5.768  -5.206  -2.022  1.00  0.00           H  
HETATM   46  H2  UNL     1      -3.667  -1.970  -2.381  1.00  0.00           H  
HETATM   47  H3  UNL     1      -4.083  -2.555  -0.689  1.00  0.00           H  
HETATM   48  H4  UNL     1      -1.553  -3.175  -2.341  1.00  0.00           H  
HETATM   49  H5  UNL     1      -3.852  -0.112   0.183  1.00  0.00           H  
HETATM   50  H6  UNL     1      -2.395   0.396   1.507  1.00  0.00           H  
HETATM   51  H7  UNL     1      -0.719   1.507  -1.971  1.00  0.00           H  
HETATM   52  H8  UNL     1      -1.096   3.236   1.443  1.00  0.00           H  
HETATM   53  H9  UNL     1       1.050   4.302   1.154  1.00  0.00           H  
HETATM   54  H10 UNL     1      -0.284   5.474   1.405  1.00  0.00           H  
HETATM   55  H11 UNL     1       0.719   6.354  -0.343  1.00  0.00           H  
HETATM   56  H12 UNL     1      -2.584   4.883   0.924  1.00  0.00           H  
HETATM   57  H13 UNL     1      -2.623   6.010  -0.958  1.00  0.00           H  
HETATM   58  H14 UNL     1      -3.442   2.749   0.529  1.00  0.00           H  
HETATM   59  H15 UNL     1      -5.083   3.506  -0.960  1.00  0.00           H  
HETATM   60  H16 UNL     1      -2.338   3.173  -2.292  1.00  0.00           H  
HETATM   61  H17 UNL     1      -4.286   1.954  -2.273  1.00  0.00           H  
HETATM   62  H18 UNL     1       4.481  -0.887   0.097  1.00  0.00           H  
HETATM   63  H19 UNL     1       3.008   1.581   0.851  1.00  0.00           H  
HETATM   64  H20 UNL     1       4.447   3.265   1.687  1.00  0.00           H  
HETATM   65  H21 UNL     1       6.712   4.106   2.311  1.00  0.00           H  
HETATM   66  H22 UNL     1       9.382   2.688   3.035  1.00  0.00           H  
HETATM   67  H23 UNL     1       8.433   0.398   1.145  1.00  0.00           H  
HETATM   68  H24 UNL     1       6.265  -0.408   0.535  1.00  0.00           H  
HETATM   69  H25 UNL     1       1.026  -2.894  -2.233  1.00  0.00           H  
HETATM   70  H26 UNL     1      -2.482  -2.984   1.301  1.00  0.00           H  
HETATM   71  H27 UNL     1      -2.045  -4.824   2.864  1.00  0.00           H  
HETATM   72  H28 UNL     1      -1.716  -7.810   2.389  1.00  0.00           H  
HETATM   73  H29 UNL     1      -0.482  -7.155  -0.361  1.00  0.00           H  
HETATM   74  H30 UNL     1      -0.929  -5.307  -1.888  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   45
CONECT    4    5   46   47
CONECT    5    6   38   48
CONECT    6    7    7   36
CONECT    7    8    9
CONECT    8   49
CONECT    9   10   11   22
CONECT   10   50
CONECT   11   12   20   51
CONECT   12   13
CONECT   13   14   16   52
CONECT   14   15   53   54
CONECT   15   55
CONECT   16   17   18   56
CONECT   17   57
CONECT   18   19   20   58
CONECT   19   59
CONECT   20   21   60
CONECT   21   61
CONECT   22   23   23   24
CONECT   24   25   36   36
CONECT   25   26   26   27
CONECT   27   28   28   62
CONECT   28   29   63
CONECT   29   30   30   35
CONECT   30   31   64
CONECT   31   32   32   65
CONECT   32   33   34
CONECT   33   66
CONECT   34   35   35   67
CONECT   35   68
CONECT   36   37
CONECT   37   69
CONECT   38   39   39   44
CONECT   39   40   70
CONECT   40   41   41   71
CONECT   41   42   43
CONECT   42   72
CONECT   43   44   44   73
CONECT   44   74
END

HMDB0034052
     RDKit          3D
Safflomin C
 74 77  0  0  0  0  0  0  0  0999 V2000
   -3.3654   -4.5690   -3.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9831   -4.0541   -2.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0573   -4.7164   -1.5422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4809   -2.7103   -1.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216   -2.8820   -1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109   -1.6329   -0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881   -0.5385   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2959   -0.5132   -0.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402    0.6880   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320    1.0280    1.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489    1.8515   -1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3934    2.8108   -0.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232    3.6469    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1329    4.7459    0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3994    5.4222   -0.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697    4.3691    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9287    5.2758   -1.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848    3.2946   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2528    4.0016   -0.9385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449    2.4258   -1.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550    1.5650   -1.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2247    0.3873    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915    1.2578    0.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318   -0.7782   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413   -0.9526   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833   -2.1792   -0.6404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032   -0.2807    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8022    0.8848    0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725    1.3359    1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3177    2.6301    1.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    3.0964    1.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7049    2.3410    1.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9634    2.7907    2.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5699    1.0482    1.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2993    0.5888    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1371   -1.7279   -0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819   -2.8972   -1.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475   -3.9875   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0517   -3.8673    0.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004   -4.9059    1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366   -6.0810    1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899   -7.1192    2.2356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254   -6.2228    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881   -5.1638   -0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7683   -5.2058   -2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6668   -1.9697   -2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835   -2.5549   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533   -3.1750   -2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8516   -0.1124    0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3953    0.3957    1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7193    1.5070   -1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961    3.2358    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500    4.3016    1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2838    5.4738    1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7185    6.3545   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    4.8833    0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6232    6.0101   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4422    2.7486    0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0826    3.5058   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3384    3.1727   -2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2857    1.9536   -2.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811   -0.8872    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    1.5807    0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4472    3.2653    1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7120    4.1062    2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3817    2.6879    3.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4331    0.3981    1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2652   -0.4076    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261   -2.8940   -2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820   -2.9838    1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455   -4.8236    2.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155   -7.8104    2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4819   -7.1555   -0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9289   -5.3069   -1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 24 36  2  0
 36 37  1  0
  5 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 36  6  1  0
 44 38  1  0
 20 11  1  0
 35 29  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  8 49  1  0
 10 50  1  0
 11 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 27 62  1  0
 28 63  1  0
 30 64  1  0
 31 65  1  0
 33 66  1  0
 34 67  1  0
 35 68  1  0
 37 69  1  0
 39 70  1  0
 40 71  1  0
 42 72  1  0
 43 73  1  0
 44 74  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₃₀O₁₄

Average Molecular Weight

614.5508

Monoisotopic Molecular Weight

614.163555668

IUPAC Name

3-(4-hydroxyphenyl)-3-{2,3,6-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}propanoic acid

Traditional Name

safflomin C

CAS Registry Number

126093-98-9

SMILES

OCC1OC(C(O)C(O)C1O)C1(O)C(O)=C(C(CC(O)=O)C2=CC=C(O)C=C2)C(O)=C(C(=O)\C=C\C2=CC=C(O)C=C2)C1=O

InChI Identifier

InChI=1S/C30H30O14/c31-12-19-23(37)25(39)26(40)29(44-19)30(43)27(41)21(17(11-20(35)36)14-4-8-16(33)9-5-14)24(38)22(28(30)42)18(34)10-3-13-1-6-15(32)7-2-13/h1-10,17,19,23,25-26,29,31-33,37-41,43H,11-12H2,(H,35,36)/b10-3+

InChI Key

CCEKPTFNQKNHKZ-XCVCLJGOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Curcuminoids

Alternative Parents

Substituents

Bis-desmethoxycurcumin
Terpene glycoside
Hexose monosaccharide
Hydroxycinnamic acid or derivatives
C-glycosyl compound
Glycosyl compound
3-phenylpropanoic-acid
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Styrene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Acyloin
Monocyclic benzene moiety
Oxane
Benzenoid
Monosaccharide
Acryloyl-group
Tertiary alcohol
Alpha,beta-unsaturated ketone
Enone
Vinylogous acid
Secondary alcohol
Cyclic ketone
Ketone
Polyol
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Enol
Monocarboxylic acid or derivatives
Ether
Oxacycle
Organoheterocyclic compound
Alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120408 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034052)

Source

Endogenous

Endogenous (HMDB: HMDB0034052)

Plant

Plant (HMDB: HMDB0034052)

Exogenous

Food

Food (HMDB: HMDB0034052)

Herb and spice

Oilseed crop

Safflower (FooDB: FOOD00042)

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0034052)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034052)

Nutrient

Nutrient (HMDB: HMDB0034052)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034052)

Emulsifier (HMDB: HMDB0034052)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	300 °C	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
Water Solubility	0.37 g/L	ALOGPS
logP	-0.01	ALOGPS
logP	-0.63	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	2.21	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	262.74 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	151.94 m³·mol⁻¹	ChemAxon
Polarizability	59.73 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	227.207	30932474
DeepCCS	[M-H]-	225.382	30932474
DeepCCS	[M-2H]-	258.624	30932474
DeepCCS	[M+Na]+	232.813	30932474
AllCCS	[M+H]+	240.1	32859911
AllCCS	[M+H-H2O]+	238.7	32859911
AllCCS	[M+NH4]+	241.3	32859911
AllCCS	[M+Na]+	241.6	32859911
AllCCS	[M-H]-	238.2	32859911
AllCCS	[M+Na-2H]-	240.8	32859911
AllCCS	[M+HCOO]-	243.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Safflomin C	OCC1OC(C(O)C(O)C1O)C1(O)C(O)=C(C(CC(O)=O)C2=CC=C(O)C=C2)C(O)=C(C(=O)\C=C\C2=CC=C(O)C=C2)C1=O	7085.8	Standard polar	33892256
Safflomin C	OCC1OC(C(O)C(O)C1O)C1(O)C(O)=C(C(CC(O)=O)C2=CC=C(O)C=C2)C(O)=C(C(=O)\C=C\C2=CC=C(O)C=C2)C1=O	3923.9	Standard non polar	33892256
Safflomin C	OCC1OC(C(O)C(O)C1O)C1(O)C(O)=C(C(CC(O)=O)C2=CC=C(O)C=C2)C(O)=C(C(=O)\C=C\C2=CC=C(O)C=C2)C1=O	5620.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Safflomin C,1TMS,isomer #1	C[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C(O)C(O)C1O	5351.0	Semi standard non polar	33892256
Safflomin C,1TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C2=O)C=C1	5436.1	Semi standard non polar	33892256
Safflomin C,1TMS,isomer #2	C[Si](C)(C)OC1C(O)C(O)C(CO)OC1C1(O)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C(O)C(C(CC(=O)O)C2=CC=C(O)C=C2)=C1O	5375.5	Semi standard non polar	33892256
Safflomin C,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CO)OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C1O	5363.3	Semi standard non polar	33892256
Safflomin C,1TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C(O)C1O	5366.3	Semi standard non polar	33892256
Safflomin C,1TMS,isomer #5	C[Si](C)(C)OC1(C2OC(CO)C(O)C(O)C2O)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C(O)C(C(CC(=O)O)C2=CC=C(O)C=C2)=C1O	5384.1	Semi standard non polar	33892256
Safflomin C,1TMS,isomer #6	C[Si](C)(C)OC1=C(C(CC(=O)O)C2=CC=C(O)C=C2)C(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C1(O)C1OC(CO)C(O)C(O)C1O	5327.1	Semi standard non polar	33892256
Safflomin C,1TMS,isomer #7	C[Si](C)(C)OC(=O)CC(C1=C(O)C(O)(C2OC(CO)C(O)C(O)C2O)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O)C1=CC=C(O)C=C1	5322.6	Semi standard non polar	33892256
Safflomin C,1TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C(CC(=O)O)C2=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C2O)C=C1	5375.5	Semi standard non polar	33892256
Safflomin C,1TMS,isomer #9	C[Si](C)(C)OC1=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C(O)(C2OC(CO)C(O)C(O)C2O)C(O)=C1C(CC(=O)O)C1=CC=C(O)C=C1	5330.4	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #1	C[Si](C)(C)OCC1OC(C2(O[Si](C)(C)C)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C(O)C(O)C1O	5234.8	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #10	C[Si](C)(C)OC1C(O)C(CO)OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C1O[Si](C)(C)C	5272.9	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #11	C[Si](C)(C)OC1C(CO)OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C(O[Si](C)(C)C)C1O	5272.9	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #12	C[Si](C)(C)OC1C(O)C(O)C(CO)OC1C1(O[Si](C)(C)C)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C(O)C(C(CC(=O)O)C2=CC=C(O)C=C2)=C1O	5277.5	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #13	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C(O)C(O)(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=O)C=C1	5301.9	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #14	C[Si](C)(C)OC1=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C(O)(C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)=C1C(CC(=O)O)C1=CC=C(O)C=C1	5195.2	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #15	C[Si](C)(C)OC(=O)CC(C1=C(O)C(O)(C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O)C1=CC=C(O)C=C1	5189.9	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C(CC(=O)O)C2=C(O)C(O)(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C2O)C=C1	5261.5	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #17	C[Si](C)(C)OC1=C(C(CC(=O)O)C2=CC=C(O)C=C2)C(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C1(O)C1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5193.4	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #18	C[Si](C)(C)OC1C(CO)OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C(O)C1O[Si](C)(C)C	5275.6	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #19	C[Si](C)(C)OC1C(O)C(CO)OC(C2(O[Si](C)(C)C)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C1O	5253.4	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #2	C[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C(O)C(O)C1O	5276.1	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #20	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C(O)C(O)(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=O)C=C1	5281.5	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #21	C[Si](C)(C)OC1=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C(O)(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)=C1C(CC(=O)O)C1=CC=C(O)C=C1	5166.8	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #22	C[Si](C)(C)OC(=O)CC(C1=C(O)C(O)(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O)C1=CC=C(O)C=C1	5172.4	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #23	C[Si](C)(C)OC1=CC=C(C(CC(=O)O)C2=C(O)C(O)(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C2O)C=C1	5243.2	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #24	C[Si](C)(C)OC1=C(C(CC(=O)O)C2=CC=C(O)C=C2)C(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C1(O)C1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5180.2	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #25	C[Si](C)(C)OC1C(CO)OC(C2(O[Si](C)(C)C)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C(O)C1O	5260.6	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #26	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C(O)C(O)(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=O)C=C1	5289.8	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #27	C[Si](C)(C)OC1=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C(O)(C2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)=C1C(CC(=O)O)C1=CC=C(O)C=C1	5181.0	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #28	C[Si](C)(C)OC(=O)CC(C1=C(O)C(O)(C2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O)C1=CC=C(O)C=C1	5183.8	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #29	C[Si](C)(C)OC1=CC=C(C(CC(=O)O)C2=C(O)C(O)(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C2O)C=C1	5247.8	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #3	C[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O[Si](C)(C)C)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C(O)C(O)C1O	5163.7	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #30	C[Si](C)(C)OC1=C(C(CC(=O)O)C2=CC=C(O)C=C2)C(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C1(O)C1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5185.5	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #31	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C(O)C(O[Si](C)(C)C)(C3OC(CO)C(O)C(O)C3O)C2=O)C=C1	5318.9	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #32	C[Si](C)(C)OC1=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C(O[Si](C)(C)C)(C2OC(CO)C(O)C(O)C2O)C(O)=C1C(CC(=O)O)C1=CC=C(O)C=C1	5228.2	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #33	C[Si](C)(C)OC(=O)CC(C1=C(O)C(O[Si](C)(C)C)(C2OC(CO)C(O)C(O)C2O)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O)C1=CC=C(O)C=C1	5199.0	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #34	C[Si](C)(C)OC1=CC=C(C(CC(=O)O)C2=C(O)C(O[Si](C)(C)C)(C3OC(CO)C(O)C(O)C3O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C2O)C=C1	5282.5	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #35	C[Si](C)(C)OC1=C(C(CC(=O)O)C2=CC=C(O)C=C2)C(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C1(O[Si](C)(C)C)C1OC(CO)C(O)C(O)C1O	5239.8	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #36	C[Si](C)(C)OC(=O)CC(C1=C(O[Si](C)(C)C)C(O)(C2OC(CO)C(O)C(O)C2O)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O)C1=CC=C(O)C=C1	5165.5	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #37	C[Si](C)(C)OC1=C(C(CC(=O)O)C2=CC=C(O[Si](C)(C)C)C=C2)C(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C1(O)C1OC(CO)C(O)C(O)C1O	5248.8	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #38	C[Si](C)(C)OC1=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C(O)(C2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)=C1C(CC(=O)O)C1=CC=C(O)C=C1	5179.3	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #39	C[Si](C)(C)OC1=C(C(CC(=O)O)C2=CC=C(O)C=C2)C(O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(=O)C1(O)C1OC(CO)C(O)C(O)C1O	5278.4	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #4	C[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O[Si](C)(C)C)C3=CC=C(O)C=C3)=C2O)C(O)C(O)C1O	5166.3	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #40	C[Si](C)(C)OC(=O)CC(C1=C(O)C(O)(C2OC(CO)C(O)C(O)C2O)C(=O)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)=C1O)C1=CC=C(O)C=C1	5263.4	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #41	C[Si](C)(C)OC(=O)CC(C1=C(O)C(O)(C2OC(CO)C(O)C(O)C2O)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O[Si](C)(C)C)C1=CC=C(O)C=C1	5149.3	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #42	C[Si](C)(C)OC(=O)CC(C1=C(O)C(O)(C2OC(CO)C(O)C(O)C2O)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O)C1=CC=C(O[Si](C)(C)C)C=C1	5233.0	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #43	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=C(O)C(C(CC(=O)O)C3=CC=C(O[Si](C)(C)C)C=C3)=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C2=O)C=C1	5348.3	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #44	C[Si](C)(C)OC1=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C(O)(C2OC(CO)C(O)C(O)C2O)C(O)=C1C(CC(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1	5223.9	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #45	C[Si](C)(C)OC1=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(=O)C(O)(C2OC(CO)C(O)C(O)C2O)C(O)=C1C(CC(=O)O)C1=CC=C(O)C=C1	5255.2	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #5	C[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O[Si](C)(C)C)C=C3)=C2O)C(O)C(O)C1O	5252.4	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #6	C[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O[Si](C)(C)C)C(O)C(O)C1O	5172.2	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #7	C[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C(O[Si](C)(C)C)C(O)C1O	5243.2	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #8	C[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C(O)C(O[Si](C)(C)C)C1O	5244.0	Semi standard non polar	33892256
Safflomin C,2TMS,isomer #9	C[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C(O)C(O)C1O[Si](C)(C)C	5252.2	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #1	C[Si](C)(C)OCC1OC(C2(O[Si](C)(C)C)C(=O)C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C(O)C(O)C1O	5150.4	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #10	C[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)=C(O)C(C(CC(=O)O[Si](C)(C)C)C3=CC=C(O)C=C3)=C2O)C(O)C(O)C1O	5077.2	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #100	C[Si](C)(C)OC1=C(C(CC(=O)O)C2=CC=C(O[Si](C)(C)C)C=C2)C(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C1(O)C1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5114.1	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #101	C[Si](C)(C)OC1=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(=O)C(O[Si](C)(C)C)(C2OC(CO)C(O)C(O)C2O)C(O)=C1C(CC(=O)O)C1=CC=C(O)C=C1	5162.9	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #102	C[Si](C)(C)OC(=O)CC(C1=C(O)C(O[Si](C)(C)C)(C2OC(CO)C(O)C(O)C2O)C(=O)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)=C1O)C1=CC=C(O)C=C1	5132.4	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #103	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=C(O)C(C(CC(=O)O)C3=CC=C(O[Si](C)(C)C)C=C3)=C(O)C(O[Si](C)(C)C)(C3OC(CO)C(O)C(O)C3O)C2=O)C=C1	5252.8	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #104	C[Si](C)(C)OC1=C(C(CC(=O)O)C2=CC=C(O)C=C2)C(O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(=O)C1(O[Si](C)(C)C)C1OC(CO)C(O)C(O)C1O	5190.6	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #105	C[Si](C)(C)OC1=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C(O[Si](C)(C)C)(C2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)=C1C(CC(=O)O)C1=CC=C(O)C=C1	5106.2	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #106	C[Si](C)(C)OC(=O)CC(C1=C(O)C(O[Si](C)(C)C)(C2OC(CO)C(O)C(O)C2O)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O[Si](C)(C)C)C1=CC=C(O)C=C1	5062.9	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #107	C[Si](C)(C)OC1=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C(O[Si](C)(C)C)(C2OC(CO)C(O)C(O)C2O)C(O)=C1C(CC(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1	5145.9	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #108	C[Si](C)(C)OC(=O)CC(C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C2OC(CO)C(O)C(O)C2O)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O)C1=CC=C(O)C=C1	5074.6	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #109	C[Si](C)(C)OC(=O)CC(C1=C(O)C(O[Si](C)(C)C)(C2OC(CO)C(O)C(O)C2O)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O)C1=CC=C(O[Si](C)(C)C)C=C1	5116.8	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #11	C[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O[Si](C)(C)C)C=C3)=C2O)C(O)C(O)C1O	5204.1	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #110	C[Si](C)(C)OC1=C(C(CC(=O)O)C2=CC=C(O[Si](C)(C)C)C=C2)C(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C1(O[Si](C)(C)C)C1OC(CO)C(O)C(O)C1O	5173.7	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #111	C[Si](C)(C)OC(=O)CC(C1=C(O[Si](C)(C)C)C(O)(C2OC(CO)C(O)C(O)C2O)C(=O)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)=C1O)C1=CC=C(O)C=C1	5120.0	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #112	C[Si](C)(C)OC(=O)CC(C1=C(O[Si](C)(C)C)C(O)(C2OC(CO)C(O)C(O)C2O)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O[Si](C)(C)C)C1=CC=C(O)C=C1	5045.1	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #113	C[Si](C)(C)OC(=O)CC(C1=C(O[Si](C)(C)C)C(O)(C2OC(CO)C(O)C(O)C2O)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O)C1=CC=C(O[Si](C)(C)C)C=C1	5104.5	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #114	C[Si](C)(C)OC1=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C(O)(C2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)=C1C(CC(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1	5112.4	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #115	C[Si](C)(C)OC1=C(C(CC(=O)O)C2=CC=C(O[Si](C)(C)C)C=C2)C(O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(=O)C1(O)C1OC(CO)C(O)C(O)C1O	5217.5	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #116	C[Si](C)(C)OC1=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(=O)C(O)(C2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)=C1C(CC(=O)O)C1=CC=C(O)C=C1	5124.3	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #117	C[Si](C)(C)OC(=O)CC(C1=C(O)C(O)(C2OC(CO)C(O)C(O)C2O)C(=O)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)=C1O[Si](C)(C)C)C1=CC=C(O)C=C1	5077.9	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #118	C[Si](C)(C)OC(=O)CC(C1=C(O)C(O)(C2OC(CO)C(O)C(O)C2O)C(=O)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)=C1O)C1=CC=C(O[Si](C)(C)C)C=C1	5177.5	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #119	C[Si](C)(C)OC(=O)CC(C1=C(O)C(O)(C2OC(CO)C(O)C(O)C2O)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	5063.9	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #12	C[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O[Si](C)(C)C)C(O)C(O)C1O	5114.8	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #120	C[Si](C)(C)OC1=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(=O)C(O)(C2OC(CO)C(O)C(O)C2O)C(O)=C1C(CC(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1	5183.9	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #13	C[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C(O[Si](C)(C)C)C(O)C1O	5161.1	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #14	C[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C(O)C(O[Si](C)(C)C)C1O	5162.8	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #15	C[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C(O)C(O)C1O[Si](C)(C)C	5166.3	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #16	C[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O[Si](C)(C)C)C(C(CC(=O)O[Si](C)(C)C)C3=CC=C(O)C=C3)=C2O)C(O)C(O)C1O	5001.3	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #17	C[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O[Si](C)(C)C)C(C(CC(=O)O)C3=CC=C(O[Si](C)(C)C)C=C3)=C2O)C(O)C(O)C1O	5074.9	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #18	C[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O[Si](C)(C)C)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O[Si](C)(C)C)C(O)C(O)C1O	5031.3	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #19	C[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O[Si](C)(C)C)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C(O[Si](C)(C)C)C(O)C1O	5048.3	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #2	C[Si](C)(C)OCC1OC(C2(O[Si](C)(C)C)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O[Si](C)(C)C)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C(O)C(O)C1O	5067.6	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #20	C[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O[Si](C)(C)C)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C(O)C(O[Si](C)(C)C)C1O	5043.6	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #21	C[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O[Si](C)(C)C)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C(O)C(O)C1O[Si](C)(C)C	5054.9	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #22	C[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O[Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C3)=C2O)C(O)C(O)C1O	5069.4	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #23	C[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O[Si](C)(C)C)C3=CC=C(O)C=C3)=C2O[Si](C)(C)C)C(O)C(O)C1O	5006.9	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #24	C[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O[Si](C)(C)C)C3=CC=C(O)C=C3)=C2O)C(O[Si](C)(C)C)C(O)C1O	5030.6	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #25	C[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O[Si](C)(C)C)C3=CC=C(O)C=C3)=C2O)C(O)C(O[Si](C)(C)C)C1O	5040.4	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #26	C[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O[Si](C)(C)C)C3=CC=C(O)C=C3)=C2O)C(O)C(O)C1O[Si](C)(C)C	5040.5	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #27	C[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O[Si](C)(C)C)C=C3)=C2O[Si](C)(C)C)C(O)C(O)C1O	5101.4	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #28	C[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O[Si](C)(C)C)C=C3)=C2O)C(O[Si](C)(C)C)C(O)C1O	5141.1	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #29	C[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O[Si](C)(C)C)C=C3)=C2O)C(O)C(O[Si](C)(C)C)C1O	5148.2	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #3	C[Si](C)(C)OCC1OC(C2(O[Si](C)(C)C)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O[Si](C)(C)C)C3=CC=C(O)C=C3)=C2O)C(O)C(O)C1O	5033.5	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #30	C[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O[Si](C)(C)C)C=C3)=C2O)C(O)C(O)C1O[Si](C)(C)C	5148.9	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #31	C[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5057.6	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #32	C[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5073.3	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #33	C[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5074.3	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #34	C[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5144.8	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #35	C[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5161.1	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #36	C[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5165.4	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #37	C[Si](C)(C)OC1C(CO)OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5205.0	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #38	C[Si](C)(C)OC1C(O)C(CO)OC(C2(O[Si](C)(C)C)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C1O[Si](C)(C)C	5163.0	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #39	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C(O)C(O)(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=O)C=C1	5199.6	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #4	C[Si](C)(C)OCC1OC(C2(O[Si](C)(C)C)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O[Si](C)(C)C)C=C3)=C2O)C(O)C(O)C1O	5136.5	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #40	C[Si](C)(C)OC1=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C(O)(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1C(CC(=O)O)C1=CC=C(O)C=C1	5053.6	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #41	C[Si](C)(C)OC(=O)CC(C1=C(O)C(O)(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O)C1=CC=C(O)C=C1	5048.3	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #42	C[Si](C)(C)OC1=CC=C(C(CC(=O)O)C2=C(O)C(O)(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C2O)C=C1	5167.4	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #43	C[Si](C)(C)OC1=C(C(CC(=O)O)C2=CC=C(O)C=C2)C(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C1(O)C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5071.1	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #44	C[Si](C)(C)OC1C(CO)OC(C2(O[Si](C)(C)C)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C(O[Si](C)(C)C)C1O	5171.8	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #45	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C(O)C(O)(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=O)C=C1	5199.3	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #46	C[Si](C)(C)OC1=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C(O)(C2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)=C1C(CC(=O)O)C1=CC=C(O)C=C1	5072.0	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #47	C[Si](C)(C)OC(=O)CC(C1=C(O)C(O)(C2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O)C1=CC=C(O)C=C1	5064.5	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #48	C[Si](C)(C)OC1=CC=C(C(CC(=O)O)C2=C(O)C(O)(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C2O)C=C1	5165.8	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #49	C[Si](C)(C)OC1=C(C(CC(=O)O)C2=CC=C(O)C=C2)C(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C1(O)C1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5083.2	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #5	C[Si](C)(C)OCC1OC(C2(O[Si](C)(C)C)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O[Si](C)(C)C)C(O)C(O)C1O	5074.5	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #50	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C(O)C(O[Si](C)(C)C)(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=O)C=C1	5205.3	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #51	C[Si](C)(C)OC1=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C(O[Si](C)(C)C)(C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)=C1C(CC(=O)O)C1=CC=C(O)C=C1	5102.0	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #52	C[Si](C)(C)OC(=O)CC(C1=C(O)C(O[Si](C)(C)C)(C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O)C1=CC=C(O)C=C1	5066.6	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #53	C[Si](C)(C)OC1=CC=C(C(CC(=O)O)C2=C(O)C(O[Si](C)(C)C)(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C2O)C=C1	5174.4	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #54	C[Si](C)(C)OC1=C(C(CC(=O)O)C2=CC=C(O)C=C2)C(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C1(O[Si](C)(C)C)C1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5116.3	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #55	C[Si](C)(C)OC1=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(=O)C(O)(C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)=C1C(CC(=O)O)C1=CC=C(O)C=C1	5116.4	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #56	C[Si](C)(C)OC(=O)CC(C1=C(O)C(O)(C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(=O)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)=C1O)C1=CC=C(O)C=C1	5103.9	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #57	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=C(O)C(C(CC(=O)O)C3=CC=C(O[Si](C)(C)C)C=C3)=C(O)C(O)(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=O)C=C1	5239.4	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #58	C[Si](C)(C)OC1=C(C(CC(=O)O)C2=CC=C(O)C=C2)C(O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(=O)C1(O)C1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5137.3	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #59	C[Si](C)(C)OC1=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C(O)(C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C(CC(=O)O)C1=CC=C(O)C=C1	5033.9	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #6	C[Si](C)(C)OCC1OC(C2(O[Si](C)(C)C)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C(O[Si](C)(C)C)C(O)C1O	5124.5	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #60	C[Si](C)(C)OC(=O)CC(C1=C(O)C(O)(C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O[Si](C)(C)C)C1=CC=C(O)C=C1	4999.5	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #61	C[Si](C)(C)OC1=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C(O)(C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)=C1C(CC(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1	5098.8	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #62	C[Si](C)(C)OC(=O)CC(C1=C(O[Si](C)(C)C)C(O)(C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O)C1=CC=C(O)C=C1	5015.6	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #63	C[Si](C)(C)OC(=O)CC(C1=C(O)C(O)(C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O)C1=CC=C(O[Si](C)(C)C)C=C1	5088.9	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #64	C[Si](C)(C)OC1=C(C(CC(=O)O)C2=CC=C(O[Si](C)(C)C)C=C2)C(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C1(O)C1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5115.5	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #65	C[Si](C)(C)OC1C(CO)OC(C2(O[Si](C)(C)C)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C(O)C1O[Si](C)(C)C	5160.2	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #66	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C(O)C(O)(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=O)C=C1	5199.9	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #67	C[Si](C)(C)OC1=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C(O)(C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)=C1C(CC(=O)O)C1=CC=C(O)C=C1	5060.7	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #68	C[Si](C)(C)OC(=O)CC(C1=C(O)C(O)(C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O)C1=CC=C(O)C=C1	5051.8	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #69	C[Si](C)(C)OC1=CC=C(C(CC(=O)O)C2=C(O)C(O)(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C2O)C=C1	5167.2	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #7	C[Si](C)(C)OCC1OC(C2(O[Si](C)(C)C)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C(O)C(O[Si](C)(C)C)C1O	5123.7	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #70	C[Si](C)(C)OC1=C(C(CC(=O)O)C2=CC=C(O)C=C2)C(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C1(O)C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5087.3	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #71	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C(O)C(O[Si](C)(C)C)(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=O)C=C1	5169.4	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #72	C[Si](C)(C)OC1=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C(O[Si](C)(C)C)(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)=C1C(CC(=O)O)C1=CC=C(O)C=C1	5067.9	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #73	C[Si](C)(C)OC(=O)CC(C1=C(O)C(O[Si](C)(C)C)(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O)C1=CC=C(O)C=C1	5037.9	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #74	C[Si](C)(C)OC1=CC=C(C(CC(=O)O)C2=C(O)C(O[Si](C)(C)C)(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C2O)C=C1	5138.5	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #75	C[Si](C)(C)OC1=C(C(CC(=O)O)C2=CC=C(O)C=C2)C(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C1(O[Si](C)(C)C)C1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5091.6	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #76	C[Si](C)(C)OC1=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(=O)C(O)(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)=C1C(CC(=O)O)C1=CC=C(O)C=C1	5086.8	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #77	C[Si](C)(C)OC(=O)CC(C1=C(O)C(O)(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(=O)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)=C1O)C1=CC=C(O)C=C1	5078.0	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #78	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=C(O)C(C(CC(=O)O)C3=CC=C(O[Si](C)(C)C)C=C3)=C(O)C(O)(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=O)C=C1	5220.4	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #79	C[Si](C)(C)OC1=C(C(CC(=O)O)C2=CC=C(O)C=C2)C(O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(=O)C1(O)C1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5124.2	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #8	C[Si](C)(C)OCC1OC(C2(O[Si](C)(C)C)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C(O)C(O)C1O[Si](C)(C)C	5122.9	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #80	C[Si](C)(C)OC1=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C(O)(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1C(CC(=O)O)C1=CC=C(O)C=C1	5017.8	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #81	C[Si](C)(C)OC(=O)CC(C1=C(O)C(O)(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O[Si](C)(C)C)C1=CC=C(O)C=C1	4979.2	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #82	C[Si](C)(C)OC1=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C(O)(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)=C1C(CC(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1	5076.3	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #83	C[Si](C)(C)OC(=O)CC(C1=C(O[Si](C)(C)C)C(O)(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O)C1=CC=C(O)C=C1	5012.1	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #84	C[Si](C)(C)OC(=O)CC(C1=C(O)C(O)(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O)C1=CC=C(O[Si](C)(C)C)C=C1	5068.7	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #85	C[Si](C)(C)OC1=C(C(CC(=O)O)C2=CC=C(O[Si](C)(C)C)C=C2)C(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C1(O)C1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5108.8	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #86	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C(O)C(O[Si](C)(C)C)(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=O)C=C1	5185.7	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #87	C[Si](C)(C)OC1=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C(O[Si](C)(C)C)(C2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)=C1C(CC(=O)O)C1=CC=C(O)C=C1	5079.4	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #88	C[Si](C)(C)OC(=O)CC(C1=C(O)C(O[Si](C)(C)C)(C2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O)C1=CC=C(O)C=C1	5046.1	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #89	C[Si](C)(C)OC1=CC=C(C(CC(=O)O)C2=C(O)C(O[Si](C)(C)C)(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C2O)C=C1	5153.4	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #9	C[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)=C(O[Si](C)(C)C)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C(O)C(O)C1O	5087.3	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #90	C[Si](C)(C)OC1=C(C(CC(=O)O)C2=CC=C(O)C=C2)C(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C1(O[Si](C)(C)C)C1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5101.8	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #91	C[Si](C)(C)OC1=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(=O)C(O)(C2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)=C1C(CC(=O)O)C1=CC=C(O)C=C1	5101.0	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #92	C[Si](C)(C)OC(=O)CC(C1=C(O)C(O)(C2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(=O)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)=C1O)C1=CC=C(O)C=C1	5090.7	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #93	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=C(O)C(C(CC(=O)O)C3=CC=C(O[Si](C)(C)C)C=C3)=C(O)C(O)(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=O)C=C1	5222.6	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #94	C[Si](C)(C)OC1=C(C(CC(=O)O)C2=CC=C(O)C=C2)C(O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(=O)C1(O)C1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5133.6	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #95	C[Si](C)(C)OC1=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C(O)(C2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)=C1C(CC(=O)O)C1=CC=C(O)C=C1	5029.4	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #96	C[Si](C)(C)OC(=O)CC(C1=C(O)C(O)(C2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O[Si](C)(C)C)C1=CC=C(O)C=C1	4985.3	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #97	C[Si](C)(C)OC1=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C(O)(C2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)=C1C(CC(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1	5085.2	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #98	C[Si](C)(C)OC(=O)CC(C1=C(O[Si](C)(C)C)C(O)(C2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O)C1=CC=C(O)C=C1	5012.8	Semi standard non polar	33892256
Safflomin C,3TMS,isomer #99	C[Si](C)(C)OC(=O)CC(C1=C(O)C(O)(C2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O)C1=CC=C(O[Si](C)(C)C)C=C1	5075.6	Semi standard non polar	33892256
Safflomin C,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C(O)C(O)C1O	5532.9	Semi standard non polar	33892256
Safflomin C,1TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C2=O)C=C1	5614.1	Semi standard non polar	33892256
Safflomin C,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(CO)OC1C1(O)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C(O)C(C(CC(=O)O)C2=CC=C(O)C=C2)=C1O	5585.4	Semi standard non polar	33892256
Safflomin C,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C1O	5583.3	Semi standard non polar	33892256
Safflomin C,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C(O)C1O	5580.3	Semi standard non polar	33892256
Safflomin C,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1(C2OC(CO)C(O)C(O)C2O)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C(O)C(C(CC(=O)O)C2=CC=C(O)C=C2)=C1O	5572.2	Semi standard non polar	33892256
Safflomin C,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(C(CC(=O)O)C2=CC=C(O)C=C2)C(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C1(O)C1OC(CO)C(O)C(O)C1O	5566.5	Semi standard non polar	33892256
Safflomin C,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC(C1=C(O)C(O)(C2OC(CO)C(O)C(O)C2O)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O)C1=CC=C(O)C=C1	5565.7	Semi standard non polar	33892256
Safflomin C,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C(CC(=O)O)C2=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C2O)C=C1	5562.2	Semi standard non polar	33892256
Safflomin C,1TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C(O)(C2OC(CO)C(O)C(O)C2O)C(O)=C1C(CC(=O)O)C1=CC=C(O)C=C1	5611.3	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(C2(O[Si](C)(C)C(C)(C)C)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C(O)C(O)C1O	5575.0	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C1O[Si](C)(C)C(C)(C)C	5625.2	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C(O[Si](C)(C)C(C)(C)C)C1O	5628.6	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(CO)OC1C1(O[Si](C)(C)C(C)(C)C)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C(O)C(C(CC(=O)O)C2=CC=C(O)C=C2)=C1O	5628.3	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C(O)C(O)(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=O)C=C1	5662.2	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C(O)(C2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)=C1C(CC(=O)O)C1=CC=C(O)C=C1	5640.6	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)CC(C1=C(O)C(O)(C2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O)C1=CC=C(O)C=C1	5591.0	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C(CC(=O)O)C2=C(O)C(O)(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C2O)C=C1	5630.3	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=C(C(CC(=O)O)C2=CC=C(O)C=C2)C(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C1(O)C1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5604.8	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C(O)C1O[Si](C)(C)C(C)(C)C	5630.6	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(C2(O[Si](C)(C)C(C)(C)C)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C1O	5614.9	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C(O)C(O)C1O	5619.9	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C(O)C(O)(C3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=O)C=C1	5660.0	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C(O)(C2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)=C1C(CC(=O)O)C1=CC=C(O)C=C1	5630.6	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)CC(C1=C(O)C(O)(C2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O)C1=CC=C(O)C=C1	5588.6	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC=C(C(CC(=O)O)C2=C(O)C(O)(C3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C2O)C=C1	5630.0	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=C(C(CC(=O)O)C2=CC=C(O)C=C2)C(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C1(O)C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5611.9	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2(O[Si](C)(C)C(C)(C)C)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C(O)C1O	5607.2	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C(O)C(O)(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=O)C=C1	5646.7	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C(O)(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)=C1C(CC(=O)O)C1=CC=C(O)C=C1	5627.6	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)CC(C1=C(O)C(O)(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O)C1=CC=C(O)C=C1	5576.0	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC=C(C(CC(=O)O)C2=C(O)C(O)(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C2O)C=C1	5611.3	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O[Si](C)(C)C(C)(C)C)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C(O)C(O)C1O	5601.9	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=C(C(CC(=O)O)C2=CC=C(O)C=C2)C(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C1(O)C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5601.5	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C(O)C(O[Si](C)(C)C(C)(C)C)(C3OC(CO)C(O)C(O)C3O)C2=O)C=C1	5682.6	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C(O[Si](C)(C)C(C)(C)C)(C2OC(CO)C(O)C(O)C2O)C(O)=C1C(CC(=O)O)C1=CC=C(O)C=C1	5683.2	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC(=O)CC(C1=C(O)C(O[Si](C)(C)C(C)(C)C)(C2OC(CO)C(O)C(O)C2O)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O)C1=CC=C(O)C=C1	5619.1	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC=C(C(CC(=O)O)C2=C(O)C(O[Si](C)(C)C(C)(C)C)(C3OC(CO)C(O)C(O)C3O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C2O)C=C1	5654.4	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=C(C(CC(=O)O)C2=CC=C(O)C=C2)C(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C1(O[Si](C)(C)C(C)(C)C)C1OC(CO)C(O)C(O)C1O	5652.9	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC(=O)CC(C1=C(O[Si](C)(C)C(C)(C)C)C(O)(C2OC(CO)C(O)C(O)C2O)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O)C1=CC=C(O)C=C1	5637.1	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC1=C(C(CC(=O)O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C1(O)C1OC(CO)C(O)C(O)C1O	5671.6	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC1=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C(O)(C2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)=C1C(CC(=O)O)C1=CC=C(O)C=C1	5671.9	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC1=C(C(CC(=O)O)C2=CC=C(O)C=C2)C(O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(=O)C1(O)C1OC(CO)C(O)C(O)C1O	5692.2	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O[Si](C)(C)C(C)(C)C)C3=CC=C(O)C=C3)=C2O)C(O)C(O)C1O	5569.9	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC(=O)CC(C1=C(O)C(O)(C2OC(CO)C(O)C(O)C2O)C(=O)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=C1O)C1=CC=C(O)C=C1	5669.5	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC(=O)CC(C1=C(O)C(O)(C2OC(CO)C(O)C(O)C2O)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1	5644.2	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC(=O)CC(C1=C(O)C(O)(C2OC(CO)C(O)C(O)C2O)C(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	5652.1	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=C(O)C(C(CC(=O)O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C2=O)C=C1	5729.7	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(=O)C(O)(C2OC(CO)C(O)C(O)C2O)C(O)=C1C(CC(=O)O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	5680.6	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC1=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(=O)C(O)(C2OC(CO)C(O)C(O)C2O)C(O)=C1C(CC(=O)O)C1=CC=C(O)C=C1	5708.5	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C2O)C(O)C(O)C1O	5602.3	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5574.0	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5586.0	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5606.2	Semi standard non polar	33892256
Safflomin C,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(C2(O)C(=O)C(C(=O)/C=C/C3=CC=C(O)C=C3)=C(O)C(C(CC(=O)O)C3=CC=C(O)C=C3)=C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5592.2	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 - Safflomin C GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ul4-5902180000-bfdc1c32fa60dc6493af	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin C GC-MS (1 TMS) - 70eV, Positive	splash10-05w3-3931115000-ff05696a2970f6f144f9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin C GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin C GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin C GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin C GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin C GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin C GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin C GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin C GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin C GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin C GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin C GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin C GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin C GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin C GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin C GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin C GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin C GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin C GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin C GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin C GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin C GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin C GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin C GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	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 - Safflomin C 10V, Positive-QTOF	splash10-00kb-0200393000-d3b7c5ba19c564b67b62	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Safflomin C 20V, Positive-QTOF	splash10-0002-0500290000-7ce82ef309f24cd53b14	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Safflomin C 40V, Positive-QTOF	splash10-0o90-4903540000-c32e8472cc6688e4870d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Safflomin C 10V, Negative-QTOF	splash10-114i-0101922000-5349b8ea57894392b8ae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Safflomin C 20V, Negative-QTOF	splash10-03ka-5901210000-d56f8bae7bb1885e0318	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Safflomin C 40V, Negative-QTOF	splash10-008c-8900000000-d04787ea23cd536c1401	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Safflomin C 10V, Negative-QTOF	splash10-0udi-0010791000-5aebbf8c5e419643fada	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Safflomin C 20V, Negative-QTOF	splash10-0ldi-1900880000-f4201138dbf939a98ad3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Safflomin C 40V, Negative-QTOF	splash10-014i-3922400000-175273336c16d91ba83e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Safflomin C 10V, Positive-QTOF	splash10-014j-0100295000-16ed8b12b79426d3e164	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Safflomin C 20V, Positive-QTOF	splash10-052b-3901882000-4dd158c8ff38b8b20695	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Safflomin C 40V, Positive-QTOF	splash10-07vs-9312530000-ff3ceb924d7a87df255f	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

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

FDB012298

KNApSAcK ID

C00006418

Chemspider ID

24846050

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Safflomin C (HMDB0034052)

MOL for HMDB0034052 (Safflomin C)

3D MOL for HMDB0034052 (Safflomin C)

3D SDF for HMDB0034052 (Safflomin C)

3D-SDF for HMDB0034052 (Safflomin C)

PDB for HMDB0034052 (Safflomin C)

3D PDB for HMDB0034052 (Safflomin C)

SMILES for HMDB0034052 (Safflomin C)

INCHI for HMDB0034052 (Safflomin C)

Structure for HMDB0034052 (Safflomin C)

3D Structure for HMDB0034052 (Safflomin C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra