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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:37 UTC

Update Date

2022-03-07 02:52:36 UTC

HMDB ID

HMDB0030558

Secondary Accession Numbers

HMDB30558

Metabolite Identification

Common Name

Safflomin A

Description

Safflomin A, also known as SY-1, belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. Based on a literature review a significant number of articles have been published on Safflomin A.

Structure

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


  Mrv0541 05061305202D          

 43 46  0  0  0  0            999 V2000
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    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
   -2.5777   -6.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -5.3625    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
   -2.1434   -1.2375    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
   -8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022   -6.8482    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
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8394   -7.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6639   -7.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0512   -6.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    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
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6140   -6.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405   -6.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    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
   -9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520   -8.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1010   -8.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8757   -6.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3886   -6.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7895   -6.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 14 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21 16  1  0  0  0  0
 22 20  1  0  0  0  0
 23 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 14  2  0  0  0  0
 25 15  2  0  0  0  0
 26 22  1  0  0  0  0
 27 24  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28  7  1  0  0  0  0
 29 10  1  0  0  0  0
 30 11  2  0  0  0  0
 31 12  1  0  0  0  0
 32 16  1  0  0  0  0
 33 17  1  0  0  0  0
 34 18  2  0  0  0  0
 35 19  1  0  0  0  0
 36 20  1  0  0  0  0
 37 21  1  0  0  0  0
 38 22  1  0  0  0  0
 39 24  1  0  0  0  0
 40 25  1  0  0  0  0
 41 27  1  0  0  0  0
 42  8  1  0  0  0  0
 42 23  1  0  0  0  0
 43 13  1  0  0  0  0
 43 26  1  0  0  0  0
M  END

HMDB0030558
     RDKit          3D
Safflomin A
 75 78  0  0  0  0  0  0  0  0999 V2000
   -2.4760   -2.1732    1.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2159   -2.2626    1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298   -3.5536    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2855   -4.6708    0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876   -4.8683    0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687   -5.9912    1.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5438   -6.3965    1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3810   -5.7197    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6977   -6.1153    0.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8610   -4.6252   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5325   -4.2090   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4867   -0.9827    1.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858    0.1344    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998   -0.0129    1.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123    1.4655    1.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    2.0165    2.6596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976    2.4386    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848    2.1256   -0.8881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300    3.2010   -1.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036    4.1999   -1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339    5.2815   -2.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279    3.9189   -1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9642    3.4167   -2.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7062    3.9661   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2125    4.9290    0.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983    2.5870    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9912    1.6544   -0.6260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    1.4131    1.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384    2.6495    1.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239    0.3522    1.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696    0.4683    1.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790   -0.1967    2.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032    0.0473    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746   -1.3038    0.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8743   -1.7985   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323   -0.8552   -1.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4842   -0.1557   -1.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1970    0.0693   -1.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5297    0.8513   -3.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3722    2.0299   -0.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6644   -2.0017    1.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6451   -5.6010    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375   -6.5461    2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9857   -7.2664    1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4645   -4.0582   -1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1800    0.0647    2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0008    2.9916    2.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7825    4.1622   -0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865    4.6860    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9703    1.7748   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
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  8 10  1  0
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  2 12  1  0
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 33 34  1  0
 34 35  1  0
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 36 38  1  0
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 30 42  1  0
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 11  5  1  0
 42 12  1  0
 26 17  1  0
 40 33  1  0
  3 44  1  0
  4 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
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 11 50  1  0
 14 51  1  0
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 19 54  1  0
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 27 63  1  0
 29 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  0
 35 68  1  0
 35 69  1  0
 36 70  1  0
 37 71  1  0
 38 72  1  0
 39 73  1  0
 40 74  1  0
 41 75  1  0
M  END


  Mrv0541 05061305202D          

 43 46  0  0  0  0            999 V2000
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5777   -6.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -5.3625    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
   -2.1434   -1.2375    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
   -8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520   -8.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1010   -8.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8757   -6.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3886   -6.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7895   -6.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 14 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21 16  1  0  0  0  0
 22 20  1  0  0  0  0
 23 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 14  2  0  0  0  0
 25 15  2  0  0  0  0
 26 22  1  0  0  0  0
 27 24  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28  7  1  0  0  0  0
 29 10  1  0  0  0  0
 30 11  2  0  0  0  0
 31 12  1  0  0  0  0
 32 16  1  0  0  0  0
 33 17  1  0  0  0  0
 34 18  2  0  0  0  0
 35 19  1  0  0  0  0
 36 20  1  0  0  0  0
 37 21  1  0  0  0  0
 38 22  1  0  0  0  0
 39 24  1  0  0  0  0
 40 25  1  0  0  0  0
 41 27  1  0  0  0  0
 42  8  1  0  0  0  0
 42 23  1  0  0  0  0
 43 13  1  0  0  0  0
 43 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030558

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(C(O)C(O)C1O)C1(O)C(O)=C(C(O)C2OCC(O)C(O)C2O)C(=O)C(C(=O)\C=C/C2=CC=C(O)C=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O16/c28-7-13-17(33)20(36)22(38)26(43-13)27(41)24(39)14(11(30)6-3-9-1-4-10(29)5-2-9)18(34)15(25(27)40)19(35)23-21(37)16(32)12(31)8-42-23/h1-6,12-13,16-17,19-23,26,28-29,31-33,35-41H,7-8H2/b6-3-

> <INCHI_KEY>
NNXHCBKOBDDJFM-UTCJRWHESA-N

> <FORMULA>
C27H32O16

> <MOLECULAR_WEIGHT>
612.5334

> <EXACT_MASS>
612.169034976

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
57.95183130728109

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-2-[hydroxy(3,4,5-trihydroxyoxan-2-yl)methyl]-6-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-dien-1-one

> <ALOGPS_LOGP>
-1.47

> <JCHEM_LOGP>
-4.591517138333332

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.369119505611903

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.211635457017036

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6442797125488546

> <JCHEM_POLAR_SURFACE_AREA>
295.36

> <JCHEM_REFRACTIVITY>
142.5211

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-2-[hydroxy(3,4,5-trihydroxyoxan-2-yl)methyl]-6-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-dien-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030558
     RDKit          3D
Safflomin A
 75 78  0  0  0  0  0  0  0  0999 V2000
   -2.4760   -2.1732    1.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2159   -2.2626    1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298   -3.5536    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2855   -4.6708    0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876   -4.8683    0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687   -5.9912    1.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5438   -6.3965    1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3810   -5.7197    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6977   -6.1153    0.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8610   -4.6252   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5325   -4.2090   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4867   -0.9827    1.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858    0.1344    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998   -0.0129    1.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123    1.4655    1.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    2.0165    2.6596 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5848    2.1256   -0.8881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300    3.2010   -1.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036    4.1999   -1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339    5.2815   -2.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279    3.9189   -1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9642    3.4167   -2.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7062    3.9661   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2125    4.9290    0.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983    2.5870    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9912    1.6544   -0.6260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    1.4131    1.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384    2.6495    1.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239    0.3522    1.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696    0.4683    1.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790   -0.1967    2.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032    0.0473    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746   -1.3038    0.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8743   -1.7985   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323   -0.8552   -1.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4842   -0.1557   -1.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1970    0.0693   -1.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5297    0.8513   -3.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6620    0.8363   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3722    2.0299   -0.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608   -0.9552    1.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644   -2.0017    1.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4639   -3.6754    1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451   -5.6010    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375   -6.5461    2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9857   -7.2664    1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9169   -6.7831   -0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4645   -4.0582   -1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484   -3.3886   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800    0.0647    2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0008    2.9916    2.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124    3.4481    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6211    2.7918   -2.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108    4.5734   -0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    3.7452   -1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059    5.0146   -3.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8544    4.9821   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986    3.5843   -2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825    4.1622   -0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865    4.6860    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0150    2.5144    1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9703    1.7748   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585    3.3740    2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255    1.5497    1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695    0.3706    3.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9716    0.2844    0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6945   -2.1482    0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4671   -2.7085   -1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5843   -1.4356   -2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9699   -0.6302   -0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3594   -0.6072   -2.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7584    0.2492   -3.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    1.1109   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625    2.3719   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
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 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
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 15 28  1  0
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 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 30 42  1  0
 42 43  2  0
 11  5  1  0
 42 12  1  0
 26 17  1  0
 40 33  1  0
  3 44  1  0
  4 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
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 36 70  1  0
 37 71  1  0
 38 72  1  0
 39 73  1  0
 40 74  1  0
 41 75  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      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.812 -12.837   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -14.671 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.351 -12.783   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.167 -14.089   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.706 -14.035   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -14.671  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.429 -12.676   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.613 -11.370   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.996 -11.531   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -17.338 -10.010   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -17.338  -6.930   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -6.444 -15.449   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0     -12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -9.522 -15.341   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -14.671  -5.390   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -10.968 -12.622   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -10.059 -11.370   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -7.074 -11.423   0.000  0.00  0.00           O+0
CONECT    1    4    9                                                       
CONECT    2    5    9                                                       
CONECT    3    6    9                                                       
CONECT    4    1   10                                                       
CONECT    5    2   10                                                       
CONECT    6    3   11                                                       
CONECT    7   13   28                                                       
CONECT    8   12   42                                                       
CONECT    9    1    2    3                                                  
CONECT   10    4    5   29                                                  
CONECT   11    6   14   30                                                  
CONECT   12    8   16   31                                                  
CONECT   13    7   17   43                                                  
CONECT   14   11   18   24                                                  
CONECT   15   18   19   25                                                  
CONECT   16   12   21   32                                                  
CONECT   17   13   20   33                                                  
CONECT   18   14   15   34                                                  
CONECT   19   15   23   35                                                  
CONECT   20   17   22   36                                                  
CONECT   21   16   23   37                                                  
CONECT   22   20   26   38                                                  
CONECT   23   19   21   42                                                  
CONECT   24   14   27   39                                                  
CONECT   25   15   27   40                                                  
CONECT   26   22   27   43                                                  
CONECT   27   24   25   26   41                                             
CONECT   28    7                                                            
CONECT   29   10                                                            
CONECT   30   11                                                            
CONECT   31   12                                                            
CONECT   32   16                                                            
CONECT   33   17                                                            
CONECT   34   18                                                            
CONECT   35   19                                                            
CONECT   36   20                                                            
CONECT   37   21                                                            
CONECT   38   22                                                            
CONECT   39   24                                                            
CONECT   40   25                                                            
CONECT   41   27                                                            
CONECT   42    8   23                                                       
CONECT   43   13   26                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

COMPND    HMDB0030558
HETATM    1  O1  UNL     1      -2.476  -2.173   1.128  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.216  -2.263   1.190  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.630  -3.554   1.141  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.286  -4.671   0.947  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.688  -4.868   0.722  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.269  -5.991   1.358  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.544  -6.397   1.165  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.381  -5.720   0.309  1.00  0.00           C  
HETATM    9  O2  UNL     1      -6.698  -6.115   0.094  1.00  0.00           O  
HETATM   10  C8  UNL     1      -4.861  -4.625  -0.332  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.532  -4.209  -0.127  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.487  -0.983   1.308  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.186   0.134   1.345  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.600  -0.013   1.268  1.00  0.00           O  
HETATM   15  C12 UNL     1      -0.612   1.466   1.457  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.149   2.016   2.660  1.00  0.00           O  
HETATM   17  C13 UNL     1      -0.998   2.439   0.379  1.00  0.00           C  
HETATM   18  O5  UNL     1      -0.585   2.126  -0.888  1.00  0.00           O  
HETATM   19  C14 UNL     1      -0.730   3.201  -1.726  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.404   4.200  -1.587  1.00  0.00           C  
HETATM   21  O6  UNL     1       0.234   5.282  -2.448  1.00  0.00           O  
HETATM   22  C16 UNL     1      -2.028   3.919  -1.689  1.00  0.00           C  
HETATM   23  O7  UNL     1      -2.964   3.417  -2.595  1.00  0.00           O  
HETATM   24  C17 UNL     1      -2.706   3.966  -0.339  1.00  0.00           C  
HETATM   25  O8  UNL     1      -2.213   4.929   0.505  1.00  0.00           O  
HETATM   26  C18 UNL     1      -2.498   2.587   0.322  1.00  0.00           C  
HETATM   27  O9  UNL     1      -2.991   1.654  -0.626  1.00  0.00           O  
HETATM   28  C19 UNL     1       0.861   1.413   1.546  1.00  0.00           C  
HETATM   29  O10 UNL     1       1.538   2.649   1.678  1.00  0.00           O  
HETATM   30  C20 UNL     1       1.624   0.352   1.518  1.00  0.00           C  
HETATM   31  C21 UNL     1       3.070   0.468   1.616  1.00  0.00           C  
HETATM   32  O11 UNL     1       3.579  -0.197   2.763  1.00  0.00           O  
HETATM   33  C22 UNL     1       3.903   0.047   0.474  1.00  0.00           C  
HETATM   34  O12 UNL     1       3.875  -1.304   0.288  1.00  0.00           O  
HETATM   35  C23 UNL     1       4.874  -1.798  -0.532  1.00  0.00           C  
HETATM   36  C24 UNL     1       5.332  -0.855  -1.589  1.00  0.00           C  
HETATM   37  O13 UNL     1       6.484  -0.156  -1.241  1.00  0.00           O  
HETATM   38  C25 UNL     1       4.197   0.069  -1.962  1.00  0.00           C  
HETATM   39  O14 UNL     1       4.530   0.851  -3.044  1.00  0.00           O  
HETATM   40  C26 UNL     1       3.662   0.836  -0.791  1.00  0.00           C  
HETATM   41  O15 UNL     1       4.372   2.030  -0.690  1.00  0.00           O  
HETATM   42  C27 UNL     1       0.961  -0.955   1.392  1.00  0.00           C  
HETATM   43  O16 UNL     1       1.664  -2.002   1.361  1.00  0.00           O  
HETATM   44  H1  UNL     1       0.464  -3.675   1.278  1.00  0.00           H  
HETATM   45  H2  UNL     1      -0.645  -5.601   0.961  1.00  0.00           H  
HETATM   46  H3  UNL     1      -2.638  -6.546   2.038  1.00  0.00           H  
HETATM   47  H4  UNL     1      -4.986  -7.266   1.662  1.00  0.00           H  
HETATM   48  H5  UNL     1      -6.917  -6.783  -0.660  1.00  0.00           H  
HETATM   49  H6  UNL     1      -5.465  -4.058  -1.010  1.00  0.00           H  
HETATM   50  H7  UNL     1      -3.148  -3.389  -0.714  1.00  0.00           H  
HETATM   51  H8  UNL     1      -3.180   0.065   2.079  1.00  0.00           H  
HETATM   52  H9  UNL     1      -1.001   2.992   2.681  1.00  0.00           H  
HETATM   53  H10 UNL     1      -0.612   3.448   0.714  1.00  0.00           H  
HETATM   54  H11 UNL     1      -0.621   2.792  -2.775  1.00  0.00           H  
HETATM   55  H12 UNL     1       0.511   4.573  -0.557  1.00  0.00           H  
HETATM   56  H13 UNL     1       1.392   3.745  -1.853  1.00  0.00           H  
HETATM   57  H14 UNL     1      -0.206   5.015  -3.295  1.00  0.00           H  
HETATM   58  H15 UNL     1      -1.854   4.982  -1.989  1.00  0.00           H  
HETATM   59  H16 UNL     1      -3.899   3.584  -2.269  1.00  0.00           H  
HETATM   60  H17 UNL     1      -3.783   4.162  -0.507  1.00  0.00           H  
HETATM   61  H18 UNL     1      -2.187   4.686   1.449  1.00  0.00           H  
HETATM   62  H19 UNL     1      -3.015   2.514   1.270  1.00  0.00           H  
HETATM   63  H20 UNL     1      -3.970   1.775  -0.609  1.00  0.00           H  
HETATM   64  H21 UNL     1       1.158   3.374   2.299  1.00  0.00           H  
HETATM   65  H22 UNL     1       3.326   1.550   1.834  1.00  0.00           H  
HETATM   66  H23 UNL     1       3.469   0.371   3.568  1.00  0.00           H  
HETATM   67  H24 UNL     1       4.972   0.284   0.770  1.00  0.00           H  
HETATM   68  H25 UNL     1       5.694  -2.148   0.142  1.00  0.00           H  
HETATM   69  H26 UNL     1       4.467  -2.708  -1.020  1.00  0.00           H  
HETATM   70  H27 UNL     1       5.584  -1.436  -2.501  1.00  0.00           H  
HETATM   71  H28 UNL     1       6.970  -0.630  -0.524  1.00  0.00           H  
HETATM   72  H29 UNL     1       3.359  -0.607  -2.306  1.00  0.00           H  
HETATM   73  H30 UNL     1       4.758   0.249  -3.791  1.00  0.00           H  
HETATM   74  H31 UNL     1       2.599   1.111  -0.924  1.00  0.00           H  
HETATM   75  H32 UNL     1       4.562   2.372  -1.609  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   44
CONECT    4    5   45
CONECT    5    6    6   11
CONECT    6    7   46
CONECT    7    8    8   47
CONECT    8    9   10
CONECT    9   48
CONECT   10   11   11   49
CONECT   11   50
CONECT   12   13   13   42
CONECT   13   14   15
CONECT   14   51
CONECT   15   16   17   28
CONECT   16   52
CONECT   17   18   26   53
CONECT   18   19
CONECT   19   20   22   54
CONECT   20   21   55   56
CONECT   21   57
CONECT   22   23   24   58
CONECT   23   59
CONECT   24   25   26   60
CONECT   25   61
CONECT   26   27   62
CONECT   27   63
CONECT   28   29   30   30
CONECT   29   64
CONECT   30   31   42
CONECT   31   32   33   65
CONECT   32   66
CONECT   33   34   40   67
CONECT   34   35
CONECT   35   36   68   69
CONECT   36   37   38   70
CONECT   37   71
CONECT   38   39   40   72
CONECT   39   73
CONECT   40   41   74
CONECT   41   75
CONECT   42   43   43
END

HMDB0030558
     RDKit          3D
Safflomin A
 75 78  0  0  0  0  0  0  0  0999 V2000
   -2.4760   -2.1732    1.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2159   -2.2626    1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298   -3.5536    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2855   -4.6708    0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876   -4.8683    0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687   -5.9912    1.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5438   -6.3965    1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3810   -5.7197    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6977   -6.1153    0.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8610   -4.6252   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5325   -4.2090   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4867   -0.9827    1.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858    0.1344    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998   -0.0129    1.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123    1.4655    1.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    2.0165    2.6596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976    2.4386    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848    2.1256   -0.8881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300    3.2010   -1.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036    4.1999   -1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339    5.2815   -2.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279    3.9189   -1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9642    3.4167   -2.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7062    3.9661   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2125    4.9290    0.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983    2.5870    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9912    1.6544   -0.6260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    1.4131    1.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384    2.6495    1.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239    0.3522    1.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696    0.4683    1.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790   -0.1967    2.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032    0.0473    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746   -1.3038    0.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8743   -1.7985   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323   -0.8552   -1.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4842   -0.1557   -1.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1970    0.0693   -1.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5297    0.8513   -3.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6620    0.8363   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3722    2.0299   -0.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608   -0.9552    1.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644   -2.0017    1.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4639   -3.6754    1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451   -5.6010    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375   -6.5461    2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9857   -7.2664    1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9169   -6.7831   -0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4645   -4.0582   -1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484   -3.3886   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800    0.0647    2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0008    2.9916    2.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124    3.4481    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6211    2.7918   -2.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108    4.5734   -0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    3.7452   -1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059    5.0146   -3.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8544    4.9821   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986    3.5843   -2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825    4.1622   -0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865    4.6860    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0150    2.5144    1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9703    1.7748   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585    3.3740    2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255    1.5497    1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695    0.3706    3.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9716    0.2844    0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6945   -2.1482    0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4671   -2.7085   -1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5843   -1.4356   -2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9699   -0.6302   -0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3594   -0.6072   -2.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7584    0.2492   -3.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    1.1109   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625    2.3719   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 30 42  1  0
 42 43  2  0
 11  5  1  0
 42 12  1  0
 26 17  1  0
 40 33  1  0
  3 44  1  0
  4 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 14 51  1  0
 16 52  1  0
 17 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 29 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  0
 35 68  1  0
 35 69  1  0
 36 70  1  0
 37 71  1  0
 38 72  1  0
 39 73  1  0
 40 74  1  0
 41 75  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Hydroxysafflor yellow a	HMDB
SY-1	HMDB

Chemical Formula

C₂₇H₃₂O₁₆

Average Molecular Weight

612.5334

Monoisotopic Molecular Weight

612.169034976

IUPAC Name

3,4,5-trihydroxy-2-[hydroxy(3,4,5-trihydroxyoxan-2-yl)methyl]-6-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-dien-1-one

Traditional Name

3,4,5-trihydroxy-2-[hydroxy(3,4,5-trihydroxyoxan-2-yl)methyl]-6-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-dien-1-one

CAS Registry Number

78281-02-4

SMILES

OCC1OC(C(O)C(O)C1O)C1(O)C(O)=C(C(O)C2OCC(O)C(O)C2O)C(=O)C(C(=O)\C=C/C2=CC=C(O)C=C2)=C1O

InChI Identifier

InChI=1S/C27H32O16/c28-7-13-17(33)20(36)22(38)26(43-13)27(41)24(39)14(11(30)6-3-9-1-4-10(29)5-2-9)18(34)15(25(27)40)19(35)23-21(37)16(32)12(31)8-42-23/h1-6,12-13,16-17,19-23,26,28-29,31-33,35-41H,7-8H2/b6-3-

InChI Key

NNXHCBKOBDDJFM-UTCJRWHESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030558)
Cytoplasm (HMDB: HMDB0030558)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030558)

Source

Endogenous

Endogenous (HMDB: HMDB0030558)

Plant

Plant (HMDB: HMDB0030558)

Exogenous

Food

Food (HMDB: HMDB0030558)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	300 °C	Not Available
Boiling Point	925.00 to 927.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	135500 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.688 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.25 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-4.6	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-0.21	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	295.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	142.52 m³·mol⁻¹	ChemAxon
Polarizability	57.95 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]+	226.019	30932474
DeepCCS	[M-H]-	224.124	30932474
DeepCCS	[M-2H]-	257.364	30932474
DeepCCS	[M+Na]+	231.651	30932474
AllCCS	[M+H]+	238.8	32859911
AllCCS	[M+H-H2O]+	237.5	32859911
AllCCS	[M+NH4]+	240.0	32859911
AllCCS	[M+Na]+	240.3	32859911
AllCCS	[M-H]-	237.1	32859911
AllCCS	[M+Na-2H]-	239.3	32859911
AllCCS	[M+HCOO]-	241.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Safflomin A	OCC1OC(C(O)C(O)C1O)C1(O)C(O)=C(C(O)C2OCC(O)C(O)C2O)C(=O)C(C(=O)\C=C/C2=CC=C(O)C=C2)=C1O	5439.7	Standard polar	33892256
Safflomin A	OCC1OC(C(O)C(O)C1O)C1(O)C(O)=C(C(O)C2OCC(O)C(O)C2O)C(=O)C(C(=O)\C=C/C2=CC=C(O)C=C2)=C1O	3832.7	Standard non polar	33892256
Safflomin A	OCC1OC(C(O)C(O)C1O)C1(O)C(O)=C(C(O)C2OCC(O)C(O)C2O)C(=O)C(C(=O)\C=C/C2=CC=C(O)C=C2)=C1O	5452.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Safflomin A,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(O)C3OCC(O)C(O)C3O)=C2O)C(O)C(O)C1O	5273.5	Semi standard non polar	33892256
Safflomin A,1TMS,isomer #10	C[Si](C)(C)OC1C(O)C(O)COC1C(O)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)C1=O	5308.6	Semi standard non polar	33892256
Safflomin A,1TMS,isomer #11	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)C2=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C(O)=C(C(O)C3OCC(O)C(O)C3O)C2=O)C=C1	5377.2	Semi standard non polar	33892256
Safflomin A,1TMS,isomer #12	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O)C(O)C2O)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O	5269.4	Semi standard non polar	33892256
Safflomin A,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(O)C2OCC(O)C(O)C2O)=C1O	5300.6	Semi standard non polar	33892256
Safflomin A,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(O)C3OCC(O)C(O)C3O)=C2O)C1O	5291.1	Semi standard non polar	33892256
Safflomin A,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(O)C3OCC(O)C(O)C3O)=C2O)C(O)C1O	5305.9	Semi standard non polar	33892256
Safflomin A,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(O)C2OCC(O)C(O)C2O)=C1O	5299.2	Semi standard non polar	33892256
Safflomin A,1TMS,isomer #6	C[Si](C)(C)OC1=C(C(O)C2OCC(O)C(O)C2O)C(=O)C(C(=O)/C=C\C2=CC=C(O)C=C2)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O	5243.0	Semi standard non polar	33892256
Safflomin A,1TMS,isomer #7	C[Si](C)(C)OC(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)C1=O)C1OCC(O)C(O)C1O	5305.7	Semi standard non polar	33892256
Safflomin A,1TMS,isomer #8	C[Si](C)(C)OC1COC(C(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)C2=O)C(O)C1O	5327.9	Semi standard non polar	33892256
Safflomin A,1TMS,isomer #9	C[Si](C)(C)OC1C(O)COC(C(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)C2=O)C1O	5307.5	Semi standard non polar	33892256
Safflomin A,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(O)C3OCC(O)C(O)C3O)=C2O)C(O)C(O)C1O	5169.2	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #10	C[Si](C)(C)OCC1OC(C2(O)C(O)=C(C(=O)/C=C\C3=CC=C(O)C=C3)C(=O)C(C(O)C3OCC(O)C(O)C3O)=C2O)C(O)C(O[Si](C)(C)C)C1O	5174.6	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #11	C[Si](C)(C)OCC1OC(C2(O)C(O)=C(C(=O)/C=C\C3=CC=C(O)C=C3)C(=O)C(C(O)C3OCC(O)C(O)C3O)=C2O)C(O)C(O)C1O[Si](C)(C)C	5187.6	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #12	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(O)C3OCC(O)C(O)C3O)=C2O)C1O[Si](C)(C)C	5219.5	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #13	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(O)C3OCC(O)C(O)C3O)=C2O)C(O[Si](C)(C)C)C1O	5217.6	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #14	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(O)C2OCC(O)C(O)C2O)=C1O	5216.4	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #15	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O)C(O)C2O)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5189.6	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #16	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)C2=C(O)C(O)(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)=C(C(O)C3OCC(O)C(O)C3O)C2=O)C=C1	5269.2	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #17	C[Si](C)(C)OC(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)C1=O)C1OCC(O)C(O)C1O	5192.1	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #18	C[Si](C)(C)OC1COC(C(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)C2=O)C(O)C1O	5221.2	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #19	C[Si](C)(C)OC1C(O)COC(C(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)C2=O)C1O	5193.3	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #2	C[Si](C)(C)OCC1OC(C2(O)C(O)=C(C(O)C3OCC(O)C(O)C3O)C(=O)C(C(=O)/C=C\C3=CC=C(O)C=C3)=C2O[Si](C)(C)C)C(O)C(O)C1O	5154.4	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #20	C[Si](C)(C)OC1C(O)C(O)COC1C(O)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)C1=O	5203.8	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #21	C[Si](C)(C)OC1=C(C(O)C2OCC(O)C(O)C2O)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	5159.8	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #22	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(O)C3OCC(O)C(O)C3O)=C2O)C(O)C1O[Si](C)(C)C	5217.4	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #23	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(O)C3OCC(O)C(O)C3O)=C2O)C1O	5201.0	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #24	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O)C(O)C2O)=C(O)C1(O)C1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5176.7	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #25	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)C2=C(O)C(O)(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)=C(C(O)C3OCC(O)C(O)C3O)C2=O)C=C1	5257.5	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #26	C[Si](C)(C)OC(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)C1=O)C1OCC(O)C(O)C1O	5186.7	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #27	C[Si](C)(C)OC1COC(C(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)C2=O)C(O)C1O	5211.5	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #28	C[Si](C)(C)OC1C(O)COC(C(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)C2=O)C1O	5189.1	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #29	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(O)C3OCC(O)C(O)C3O[Si](C)(C)C)=C2O)C1O	5205.8	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #3	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(O)C3OCC(O)C(O)C3O)=C2O)C(O)C(O)C1O	5244.7	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #30	C[Si](C)(C)OC1=C(C(O)C2OCC(O)C(O)C2O)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	5146.7	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #31	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(O)C3OCC(O)C(O)C3O)=C2O)C(O)C1O	5210.6	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #32	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O)C(O)C2O)=C(O)C1(O)C1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5185.1	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #33	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)C2=C(O)C(O)(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)=C(C(O)C3OCC(O)C(O)C3O)C2=O)C=C1	5273.6	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #34	C[Si](C)(C)OC(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)C1=O)C1OCC(O)C(O)C1O	5196.7	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #35	C[Si](C)(C)OC1COC(C(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)C2=O)C(O)C1O	5225.4	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #36	C[Si](C)(C)OC1C(O)COC(C(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)C2=O)C1O	5198.3	Semi standard non polar	33892256
Safflomin A,2TMS,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(O)C3OCC(O)C(O)C3O[Si](C)(C)C)=C2O)C(O)C1O	5222.3	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #38	C[Si](C)(C)OC1=C(C(O)C2OCC(O)C(O)C2O)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	5154.8	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #39	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O)C(O)C2O)=C(O)C1(O[Si](C)(C)C)C1OC(CO)C(O)C(O)C1O	5210.5	Semi standard non polar	33892256
Safflomin A,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(O[Si](C)(C)C)C3OCC(O)C(O)C3O)=C2O)C(O)C(O)C1O	5164.3	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #40	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)C2=C(O)C(O[Si](C)(C)C)(C3OC(CO)C(O)C(O)C3O)C(O)=C(C(O)C3OCC(O)C(O)C3O)C2=O)C=C1	5277.1	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #41	C[Si](C)(C)OC(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)C1=O)C1OCC(O)C(O)C1O	5197.2	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #42	C[Si](C)(C)OC1COC(C(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)C2=O)C(O)C1O	5235.4	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #43	C[Si](C)(C)OC1C(O)COC(C(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)C2=O)C1O	5208.1	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #44	C[Si](C)(C)OC1C(O)C(O)COC1C(O)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)C1=O	5219.9	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #45	C[Si](C)(C)OC1=C(C(O)C2OCC(O)C(O)C2O)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	5182.1	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #46	C[Si](C)(C)OC1=C(C(O[Si](C)(C)C)C2OCC(O)C(O)C2O)C(=O)C(C(=O)/C=C\C2=CC=C(O)C=C2)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O	5160.8	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #47	C[Si](C)(C)OC1=C(C(O)C2OCC(O[Si](C)(C)C)C(O)C2O)C(=O)C(C(=O)/C=C\C2=CC=C(O)C=C2)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O	5189.8	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #48	C[Si](C)(C)OC1=C(C(O)C2OCC(O)C(O[Si](C)(C)C)C2O)C(=O)C(C(=O)/C=C\C2=CC=C(O)C=C2)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O	5156.4	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #49	C[Si](C)(C)OC1=C(C(O)C2OCC(O)C(O)C2O[Si](C)(C)C)C(=O)C(C(=O)/C=C\C2=CC=C(O)C=C2)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O	5169.1	Semi standard non polar	33892256
Safflomin A,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(O)C3OCC(O[Si](C)(C)C)C(O)C3O)=C2O)C(O)C(O)C1O	5198.5	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #50	C[Si](C)(C)OC1=C(C(O)C2OCC(O)C(O)C2O)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	5230.5	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #51	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O)C(O)C2O)=C(O[Si](C)(C)C)C1(O)C1OC(CO)C(O)C(O)C1O	5177.0	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #52	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O[Si](C)(C)C)C2OCC(O)C(O)C2O)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O	5180.7	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #53	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)C2=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C(O)=C(C(O[Si](C)(C)C)C3OCC(O)C(O)C3O)C2=O)C=C1	5270.1	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #54	C[Si](C)(C)OC1COC(C(O[Si](C)(C)C)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)C2=O)C(O)C1O	5223.1	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #55	C[Si](C)(C)OC(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)C1=O)C1OCC(O)C(O[Si](C)(C)C)C1O	5212.7	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #56	C[Si](C)(C)OC(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)C1=O)C1OCC(O)C(O)C1O[Si](C)(C)C	5209.5	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #57	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O[Si](C)(C)C)C(O)C2O)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O	5219.9	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #58	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)C2=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C(O)=C(C(O)C3OCC(O[Si](C)(C)C)C(O)C3O)C2=O)C=C1	5303.0	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #59	C[Si](C)(C)OC1COC(C(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)C2=O)C(O[Si](C)(C)C)C1O	5239.9	Semi standard non polar	33892256
Safflomin A,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(O)C3OCC(O)C(O[Si](C)(C)C)C3O)=C2O)C(O)C(O)C1O	5173.9	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #60	C[Si](C)(C)OC1COC(C(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)C2=O)C(O)C1O[Si](C)(C)C	5244.3	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #61	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O)C(O[Si](C)(C)C)C2O)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O	5185.5	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #62	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)C2=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C(O)=C(C(O)C3OCC(O)C(O[Si](C)(C)C)C3O)C2=O)C=C1	5268.5	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #63	C[Si](C)(C)OC1C(O)COC(C(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)C2=O)C1O[Si](C)(C)C	5229.7	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #64	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O)C(O)C2O[Si](C)(C)C)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O	5199.7	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #65	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)C2=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C(O)=C(C(O)C3OCC(O)C(O)C3O[Si](C)(C)C)C2=O)C=C1	5285.9	Semi standard non polar	33892256
Safflomin A,2TMS,isomer #66	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C=C2)C(=O)C(C(O)C2OCC(O)C(O)C2O)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O	5258.4	Semi standard non polar	33892256
Safflomin A,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(O)C3OCC(O)C(O)C3O[Si](C)(C)C)=C2O)C(O)C(O)C1O	5184.0	Semi standard non polar	33892256
Safflomin A,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(O)C3OCC(O)C(O)C3O)=C2O[Si](C)(C)C)C(O)C(O)C1O	5136.4	Semi standard non polar	33892256
Safflomin A,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(O)C3OCC(O)C(O)C3O)=C2O)C(O[Si](C)(C)C)C(O)C1O	5183.7	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #1	C[Si](C)(C)OCC1OC(C2(O[Si](C)(C)C)C(O)=C(C(O)C3OCC(O)C(O)C3O)C(=O)C(C(=O)/C=C\C3=CC=C(O)C=C3)=C2O[Si](C)(C)C)C(O)C(O)C1O	5049.1	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #10	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(O)C3OCC(O)C(O)C3O)=C2O)C(O)C(O)C1O[Si](C)(C)C	5104.8	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #100	C[Si](C)(C)OC1=C(C(O)C2OCC(O)C(O)C2O[Si](C)(C)C)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	5076.6	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #101	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(O)C3OCC(O)C(O)C3O)=C2O)C(O)C1O[Si](C)(C)C	5148.7	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #102	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O)C(O)C2O)=C(O)C1(O)C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5114.1	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #103	C[Si](C)(C)OC1=CC=C(/C=C\C(=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)C3OCC(O)C(O)C3O)C2=O)C=C1	5203.6	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #104	C[Si](C)(C)OC(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)C1=O)C1OCC(O)C(O)C1O	5138.1	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #105	C[Si](C)(C)OC1COC(C(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)C2=O)C(O)C1O	5153.9	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #106	C[Si](C)(C)OC1C(O)COC(C(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)C2=O)C1O	5129.8	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #107	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(O)C3OCC(O)C(O)C3O[Si](C)(C)C)=C2O)C(O)C1O[Si](C)(C)C	5156.8	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #108	C[Si](C)(C)OC1=C(C(O)C2OCC(O)C(O)C2O)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	5078.4	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #109	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O)C(O)C2O)=C(O)C1(O[Si](C)(C)C)C1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5092.3	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #11	C[Si](C)(C)OCC1OC(C2(O)C(O[Si](C)(C)C)=C(C(=O)/C=C\C3=CC=C(O)C=C3)C(=O)C(C(O)C3OCC(O)C(O)C3O)=C2O[Si](C)(C)C)C(O)C(O)C1O	5038.7	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #110	C[Si](C)(C)OC1=CC=C(/C=C\C(=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)C3OCC(O)C(O)C3O)C2=O)C=C1	5186.4	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #111	C[Si](C)(C)OC(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)C1=O)C1OCC(O)C(O)C1O	5124.5	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #112	C[Si](C)(C)OC1COC(C(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)C2=O)C(O)C1O	5146.1	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #113	C[Si](C)(C)OC1C(O)COC(C(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)C2=O)C1O	5110.8	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #114	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(O)C3OCC(O)C(O)C3O[Si](C)(C)C)=C2O)C1O	5144.1	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #115	C[Si](C)(C)OC1=C(C(O)C2OCC(O)C(O)C2O)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	5058.3	Semi standard non polar	33892256
Safflomin A,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(C(O)C2OCC(O)C(O)C2O)=C(O)C1(O)C1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5154.0	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #117	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O[Si](C)(C)C)C2OCC(O)C(O)C2O)=C(O)C1(O)C1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5089.7	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #118	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O[Si](C)(C)C)C(O)C2O)=C(O)C1(O)C1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5107.3	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #119	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O)C(O[Si](C)(C)C)C2O)=C(O)C1(O)C1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5076.0	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #12	C[Si](C)(C)OCC1OC(C2(O)C(O)=C(C(O[Si](C)(C)C)C3OCC(O)C(O)C3O)C(=O)C(C(=O)/C=C\C3=CC=C(O)C=C3)=C2O[Si](C)(C)C)C(O)C(O)C1O	5052.1	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #120	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O)C(O)C2O[Si](C)(C)C)=C(O)C1(O)C1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5096.8	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #121	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O)C(O)C2O)=C(O[Si](C)(C)C)C1(O)C1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5042.2	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #122	C[Si](C)(C)OC1=C(C(O)C2OCC(O)C(O)C2O)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	5126.4	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #123	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)C2=C(O)C(O)(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)=C(C(O[Si](C)(C)C)C3OCC(O)C(O)C3O)C2=O)C=C1	5196.3	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #124	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)C2=C(O)C(O)(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)=C(C(O)C3OCC(O[Si](C)(C)C)C(O)C3O)C2=O)C=C1	5199.7	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #125	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)C2=C(O)C(O)(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)=C(C(O)C3OCC(O)C(O[Si](C)(C)C)C3O)C2=O)C=C1	5172.5	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #126	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)C2=C(O)C(O)(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)=C(C(O)C3OCC(O)C(O)C3O[Si](C)(C)C)C2=O)C=C1	5190.1	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #127	C[Si](C)(C)OC1=C(C(O[Si](C)(C)C)C2OCC(O)C(O)C2O)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	5063.1	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #128	C[Si](C)(C)OC1COC(C(O[Si](C)(C)C)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)C2=O)C(O)C1O	5143.1	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #129	C[Si](C)(C)OC(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)C1=O)C1OCC(O)C(O[Si](C)(C)C)C1O	5139.9	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #13	C[Si](C)(C)OCC1OC(C2(O)C(O)=C(C(O)C3OCC(O[Si](C)(C)C)C(O)C3O)C(=O)C(C(=O)/C=C\C3=CC=C(O)C=C3)=C2O[Si](C)(C)C)C(O)C(O)C1O	5083.1	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #130	C[Si](C)(C)OC(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)C1=O)C1OCC(O)C(O)C1O[Si](C)(C)C	5132.8	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #131	C[Si](C)(C)OC1=C(C(O)C2OCC(O[Si](C)(C)C)C(O)C2O)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	5070.6	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #132	C[Si](C)(C)OC1COC(C(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)C2=O)C(O[Si](C)(C)C)C1O	5152.0	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #133	C[Si](C)(C)OC1COC(C(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)C2=O)C(O)C1O[Si](C)(C)C	5151.2	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #134	C[Si](C)(C)OC1=C(C(O)C2OCC(O)C(O[Si](C)(C)C)C2O)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	5040.8	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #135	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(O)C3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O)C1O	5150.0	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #136	C[Si](C)(C)OC1=C(C(O)C2OCC(O)C(O)C2O[Si](C)(C)C)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	5059.5	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #137	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O)C(O)C2O)=C(O)C1(O[Si](C)(C)C)C1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5098.9	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #138	C[Si](C)(C)OC1=CC=C(/C=C\C(=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)C3OCC(O)C(O)C3O)C2=O)C=C1	5192.7	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #139	C[Si](C)(C)OC(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)C1=O)C1OCC(O)C(O)C1O	5126.5	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #14	C[Si](C)(C)OCC1OC(C2(O)C(O)=C(C(O)C3OCC(O)C(O[Si](C)(C)C)C3O)C(=O)C(C(=O)/C=C\C3=CC=C(O)C=C3)=C2O[Si](C)(C)C)C(O)C(O)C1O	5054.7	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #140	C[Si](C)(C)OC1COC(C(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)C2=O)C(O)C1O	5153.1	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #141	C[Si](C)(C)OC1C(O)COC(C(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)C2=O)C1O	5125.8	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #142	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(O)C3OCC(O)C(O)C3O[Si](C)(C)C)=C2O)C(O)C1O	5152.8	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #143	C[Si](C)(C)OC1=C(C(O)C2OCC(O)C(O)C2O)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	5064.6	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #144	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C=C2)C(=O)C(C(O)C2OCC(O)C(O)C2O)=C(O)C1(O)C1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5163.9	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #145	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O[Si](C)(C)C)C2OCC(O)C(O)C2O)=C(O)C1(O)C1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5095.2	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #146	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O[Si](C)(C)C)C(O)C2O)=C(O)C1(O)C1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5118.2	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #147	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O)C(O[Si](C)(C)C)C2O)=C(O)C1(O)C1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5086.6	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #148	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O)C(O)C2O[Si](C)(C)C)=C(O)C1(O)C1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5109.1	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #149	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O)C(O)C2O)=C(O[Si](C)(C)C)C1(O)C1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5051.3	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #15	C[Si](C)(C)OCC1OC(C2(O)C(O)=C(C(O)C3OCC(O)C(O)C3O[Si](C)(C)C)C(=O)C(C(=O)/C=C\C3=CC=C(O)C=C3)=C2O[Si](C)(C)C)C(O)C(O)C1O	5073.1	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #150	C[Si](C)(C)OC1=C(C(O)C2OCC(O)C(O)C2O)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	5132.6	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #151	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)C2=C(O)C(O)(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)=C(C(O[Si](C)(C)C)C3OCC(O)C(O)C3O)C2=O)C=C1	5198.0	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #152	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)C2=C(O)C(O)(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)=C(C(O)C3OCC(O[Si](C)(C)C)C(O)C3O)C2=O)C=C1	5209.0	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #153	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)C2=C(O)C(O)(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)=C(C(O)C3OCC(O)C(O[Si](C)(C)C)C3O)C2=O)C=C1	5180.7	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #154	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)C2=C(O)C(O)(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)=C(C(O)C3OCC(O)C(O)C3O[Si](C)(C)C)C2=O)C=C1	5202.9	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #155	C[Si](C)(C)OC1=C(C(O[Si](C)(C)C)C2OCC(O)C(O)C2O)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	5066.8	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #156	C[Si](C)(C)OC1COC(C(O[Si](C)(C)C)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)C2=O)C(O)C1O	5150.0	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #157	C[Si](C)(C)OC(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)C1=O)C1OCC(O)C(O[Si](C)(C)C)C1O	5144.3	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #158	C[Si](C)(C)OC(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)C1=O)C1OCC(O)C(O)C1O[Si](C)(C)C	5137.9	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #159	C[Si](C)(C)OC1=C(C(O)C2OCC(O[Si](C)(C)C)C(O)C2O)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	5083.5	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #16	C[Si](C)(C)OCC1OC(C2(O)C(O)=C(C(O)C3OCC(O)C(O)C3O)C(=O)C(C(=O)/C=C\C3=CC=C(O[Si](C)(C)C)C=C3)=C2O[Si](C)(C)C)C(O)C(O)C1O	5135.0	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #160	C[Si](C)(C)OC1COC(C(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)C2=O)C(O[Si](C)(C)C)C1O	5158.2	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #161	C[Si](C)(C)OC1COC(C(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)C2=O)C(O)C1O[Si](C)(C)C	5162.0	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #162	C[Si](C)(C)OC1=C(C(O)C2OCC(O)C(O[Si](C)(C)C)C2O)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	5053.0	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #163	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(O)C3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O)C(O)C1O	5161.1	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #164	C[Si](C)(C)OC1=C(C(O)C2OCC(O)C(O)C2O[Si](C)(C)C)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	5072.4	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #165	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C=C2)C(=O)C(C(O)C2OCC(O)C(O)C2O)=C(O)C1(O[Si](C)(C)C)C1OC(CO)C(O)C(O)C1O	5187.8	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #166	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O[Si](C)(C)C)C2OCC(O)C(O)C2O)=C(O)C1(O[Si](C)(C)C)C1OC(CO)C(O)C(O)C1O	5101.5	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #167	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O[Si](C)(C)C)C(O)C2O)=C(O)C1(O[Si](C)(C)C)C1OC(CO)C(O)C(O)C1O	5137.7	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #168	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O)C(O[Si](C)(C)C)C2O)=C(O)C1(O[Si](C)(C)C)C1OC(CO)C(O)C(O)C1O	5107.2	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #169	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O)C(O)C2O[Si](C)(C)C)=C(O)C1(O[Si](C)(C)C)C1OC(CO)C(O)C(O)C1O	5127.1	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #17	C[Si](C)(C)OCC1OC(C2(O)C(O)=C(C(O)C3OCC(O)C(O)C3O)C(=O)C(C(=O)/C=C\C3=CC=C(O)C=C3)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5073.8	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #170	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O)C(O)C2O)=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)C1OC(CO)C(O)C(O)C1O	5098.3	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #171	C[Si](C)(C)OC1=C(C(O)C2OCC(O)C(O)C2O)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	5156.9	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #172	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)C2=C(O)C(O[Si](C)(C)C)(C3OC(CO)C(O)C(O)C3O)C(O)=C(C(O[Si](C)(C)C)C3OCC(O)C(O)C3O)C2=O)C=C1	5204.0	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #173	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)C2=C(O)C(O[Si](C)(C)C)(C3OC(CO)C(O)C(O)C3O)C(O)=C(C(O)C3OCC(O[Si](C)(C)C)C(O)C3O)C2=O)C=C1	5230.0	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #174	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)C2=C(O)C(O[Si](C)(C)C)(C3OC(CO)C(O)C(O)C3O)C(O)=C(C(O)C3OCC(O)C(O[Si](C)(C)C)C3O)C2=O)C=C1	5199.3	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #175	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)C2=C(O)C(O[Si](C)(C)C)(C3OC(CO)C(O)C(O)C3O)C(O)=C(C(O)C3OCC(O)C(O)C3O[Si](C)(C)C)C2=O)C=C1	5223.9	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #176	C[Si](C)(C)OC1=C(C(O[Si](C)(C)C)C2OCC(O)C(O)C2O)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	5076.3	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #177	C[Si](C)(C)OC1COC(C(O[Si](C)(C)C)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)C2=O)C(O)C1O	5152.5	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #178	C[Si](C)(C)OC(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)C1=O)C1OCC(O)C(O[Si](C)(C)C)C1O	5146.3	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #179	C[Si](C)(C)OC(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)C1=O)C1OCC(O)C(O)C1O[Si](C)(C)C	5142.7	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #18	C[Si](C)(C)OCC1OC(C2(O)C(O)=C(C(O)C3OCC(O)C(O)C3O)C(=O)C(C(=O)/C=C\C3=CC=C(O)C=C3)=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5073.9	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #180	C[Si](C)(C)OC1=C(C(O)C2OCC(O[Si](C)(C)C)C(O)C2O)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	5103.4	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #181	C[Si](C)(C)OC1COC(C(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)C2=O)C(O[Si](C)(C)C)C1O	5172.2	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #182	C[Si](C)(C)OC1COC(C(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)C2=O)C(O)C1O[Si](C)(C)C	5179.0	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #183	C[Si](C)(C)OC1=C(C(O)C2OCC(O)C(O[Si](C)(C)C)C2O)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	5072.2	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #184	C[Si](C)(C)OC1C(O)COC(C(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)C2=O)C1O[Si](C)(C)C	5162.8	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #185	C[Si](C)(C)OC1=C(C(O)C2OCC(O)C(O)C2O[Si](C)(C)C)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	5092.6	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #186	C[Si](C)(C)OC1=C(C(O[Si](C)(C)C)C2OCC(O[Si](C)(C)C)C(O)C2O)C(=O)C(C(=O)/C=C\C2=CC=C(O)C=C2)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O	5096.9	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #187	C[Si](C)(C)OC1=C(C(O[Si](C)(C)C)C2OCC(O)C(O[Si](C)(C)C)C2O)C(=O)C(C(=O)/C=C\C2=CC=C(O)C=C2)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O	5086.0	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #188	C[Si](C)(C)OC1=C(C(O[Si](C)(C)C)C2OCC(O)C(O)C2O[Si](C)(C)C)C(=O)C(C(=O)/C=C\C2=CC=C(O)C=C2)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O	5082.9	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #189	C[Si](C)(C)OC1=C(C(O[Si](C)(C)C)C2OCC(O)C(O)C2O)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	5156.5	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #19	C[Si](C)(C)OCC1OC(C2(O)C(O)=C(C(O)C3OCC(O)C(O)C3O)C(=O)C(C(=O)/C=C\C3=CC=C(O)C=C3)=C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5077.5	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #190	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O[Si](C)(C)C)C2OCC(O)C(O)C2O)=C(O[Si](C)(C)C)C1(O)C1OC(CO)C(O)C(O)C1O	5080.2	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #191	C[Si](C)(C)OC1=C(C(O)C2OCC(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)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O	5118.2	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #192	C[Si](C)(C)OC1=C(C(O)C2OCC(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)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O	5100.6	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #193	C[Si](C)(C)OC1=C(C(O)C2OCC(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)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O	5163.4	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #194	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O[Si](C)(C)C)C(O)C2O)=C(O[Si](C)(C)C)C1(O)C1OC(CO)C(O)C(O)C1O	5089.5	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #195	C[Si](C)(C)OC1=C(C(O)C2OCC(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)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O	5092.7	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #196	C[Si](C)(C)OC1=C(C(O)C2OCC(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)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O	5134.2	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #197	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O)C(O[Si](C)(C)C)C2O)=C(O[Si](C)(C)C)C1(O)C1OC(CO)C(O)C(O)C1O	5057.2	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #198	C[Si](C)(C)OC1=C(C(O)C2OCC(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)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O	5154.3	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #199	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O)C(O)C2O[Si](C)(C)C)=C(O[Si](C)(C)C)C1(O)C1OC(CO)C(O)C(O)C1O	5077.6	Semi standard non polar	33892256
Safflomin A,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[Si](C)(C)C)C=C3)C(=O)C(C(O)C3OCC(O)C(O)C3O)=C2O)C(O)C(O)C1O	5156.9	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #20	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(O[Si](C)(C)C)C3OCC(O)C(O)C3O)=C2O)C(O)C(O)C1O	5163.7	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #200	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C=C2)C(=O)C(C(O)C2OCC(O)C(O)C2O)=C(O[Si](C)(C)C)C1(O)C1OC(CO)C(O)C(O)C1O	5159.9	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #201	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C=C2)C(=O)C(C(O[Si](C)(C)C)C2OCC(O)C(O)C2O)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O	5174.8	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #202	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O[Si](C)(C)C)C2OCC(O[Si](C)(C)C)C(O)C2O)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O	5123.6	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #203	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O[Si](C)(C)C)C2OCC(O)C(O[Si](C)(C)C)C2O)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O	5112.5	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #204	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O[Si](C)(C)C)C2OCC(O)C(O)C2O[Si](C)(C)C)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O	5112.0	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #205	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)C2=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C(O)=C(C(O[Si](C)(C)C)C3OCC(O[Si](C)(C)C)C(O)C3O)C2=O)C=C1	5221.0	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #206	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)C2=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C(O)=C(C(O[Si](C)(C)C)C3OCC(O)C(O[Si](C)(C)C)C3O)C2=O)C=C1	5215.0	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #207	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)C2=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C(O)=C(C(O[Si](C)(C)C)C3OCC(O)C(O)C3O[Si](C)(C)C)C2=O)C=C1	5213.2	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #208	C[Si](C)(C)OC1COC(C(O[Si](C)(C)C)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)C2=O)C(O[Si](C)(C)C)C1O	5158.2	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #209	C[Si](C)(C)OC1COC(C(O[Si](C)(C)C)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)C2=O)C(O)C1O[Si](C)(C)C	5175.0	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #21	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(O)C3OCC(O[Si](C)(C)C)C(O)C3O)=C2O)C(O)C(O)C1O	5183.4	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #210	C[Si](C)(C)OC(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)C1=O)C1OCC(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5153.3	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #211	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C=C2)C(=O)C(C(O)C2OCC(O[Si](C)(C)C)C(O)C2O)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O	5195.6	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #212	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O	5152.5	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #213	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O	5139.1	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #214	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)C2=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C(O)=C(C(O)C3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=O)C=C1	5236.0	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #215	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)C2=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C(O)=C(C(O)C3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=O)C=C1	5234.4	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #216	C[Si](C)(C)OC1COC(C(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)C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5206.9	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #217	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C=C2)C(=O)C(C(O)C2OCC(O)C(O[Si](C)(C)C)C2O)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O	5158.9	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #218	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O	5129.0	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #219	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)C2=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C(O)=C(C(O)C3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=O)C=C1	5224.6	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #22	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(O)C3OCC(O)C(O[Si](C)(C)C)C3O)=C2O)C(O)C(O)C1O	5163.1	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #220	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C=C2)C(=O)C(C(O)C2OCC(O)C(O)C2O[Si](C)(C)C)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O	5187.2	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #23	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(O)C3OCC(O)C(O)C3O[Si](C)(C)C)=C2O)C(O)C(O)C1O	5177.5	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #24	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(O)C3OCC(O)C(O)C3O)=C2O[Si](C)(C)C)C(O)C(O)C1O	5118.5	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #25	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(O)C3OCC(O)C(O)C3O)=C2O)C(O[Si](C)(C)C)C(O)C1O	5172.3	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #26	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(O)C3OCC(O)C(O)C3O)=C2O)C(O)C(O[Si](C)(C)C)C1O	5176.5	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #27	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(O)C3OCC(O)C(O)C3O)=C2O)C(O)C(O)C1O[Si](C)(C)C	5177.3	Semi standard non polar	33892256
Safflomin A,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(O[Si](C)(C)C)C3OCC(O[Si](C)(C)C)C(O)C3O)=C2O)C(O)C(O)C1O	5115.2	Semi standard non polar	33892256
Safflomin A,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(O[Si](C)(C)C)C3OCC(O)C(O[Si](C)(C)C)C3O)=C2O)C(O)C(O)C1O	5113.1	Semi standard non polar	33892256
Safflomin A,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(O[Si](C)(C)C)C3OCC(O)C(O)C3O)=C2O)C(O)C(O)C1O	5079.6	Semi standard non polar	33892256
Safflomin A,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(O[Si](C)(C)C)C3OCC(O)C(O)C3O[Si](C)(C)C)=C2O)C(O)C(O)C1O	5108.1	Semi standard non polar	33892256
Safflomin A,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(O[Si](C)(C)C)C3OCC(O)C(O)C3O)=C2O[Si](C)(C)C)C(O)C(O)C1O	5035.1	Semi standard non polar	33892256
Safflomin A,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(O[Si](C)(C)C)C3OCC(O)C(O)C3O)=C2O)C(O[Si](C)(C)C)C(O)C1O	5101.9	Semi standard non polar	33892256
Safflomin A,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(O[Si](C)(C)C)C3OCC(O)C(O)C3O)=C2O)C(O)C(O[Si](C)(C)C)C1O	5108.3	Semi standard non polar	33892256
Safflomin A,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(O[Si](C)(C)C)C3OCC(O)C(O)C3O)=C2O)C(O)C(O)C1O[Si](C)(C)C	5109.5	Semi standard non polar	33892256
Safflomin A,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(O)C3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C2O)C(O)C(O)C1O	5143.1	Semi standard non polar	33892256
Safflomin A,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(O)C3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C2O)C(O)C(O)C1O	5137.5	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #37	C[Si](C)(C)OCC1OC(C2(O)C(O)=C(C(=O)/C=C\C3=CC=C(O)C=C3)C(=O)C(C(O)C3OCC(O[Si](C)(C)C)C(O)C3O)=C2O[Si](C)(C)C)C(O)C(O)C1O	5061.2	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #38	C[Si](C)(C)OCC1OC(C2(O)C(O)=C(C(=O)/C=C\C3=CC=C(O)C=C3)C(=O)C(C(O)C3OCC(O[Si](C)(C)C)C(O)C3O)=C2O)C(O[Si](C)(C)C)C(O)C1O	5136.4	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #39	C[Si](C)(C)OCC1OC(C2(O)C(O)=C(C(=O)/C=C\C3=CC=C(O)C=C3)C(=O)C(C(O)C3OCC(O[Si](C)(C)C)C(O)C3O)=C2O)C(O)C(O[Si](C)(C)C)C1O	5136.8	Semi standard non polar	33892256
Safflomin A,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(O)C3OCC(O[Si](C)(C)C)C(O)C3O)=C2O)C(O)C(O)C1O	5116.1	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #40	C[Si](C)(C)OCC1OC(C2(O)C(O)=C(C(=O)/C=C\C3=CC=C(O)C=C3)C(=O)C(C(O)C3OCC(O[Si](C)(C)C)C(O)C3O)=C2O)C(O)C(O)C1O[Si](C)(C)C	5140.7	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #41	C[Si](C)(C)OCC1OC(C2(O)C(O)=C(C(=O)/C=C\C3=CC=C(O)C=C3)C(=O)C(C(O)C3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O)C(O)C(O)C1O	5129.1	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #42	C[Si](C)(C)OCC1OC(C2(O)C(O)=C(C(=O)/C=C\C3=CC=C(O)C=C3)C(=O)C(C(O)C3OCC(O)C(O[Si](C)(C)C)C3O)=C2O[Si](C)(C)C)C(O)C(O)C1O	5032.5	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #43	C[Si](C)(C)OCC1OC(C2(O)C(O)=C(C(=O)/C=C\C3=CC=C(O)C=C3)C(=O)C(C(O)C3OCC(O)C(O[Si](C)(C)C)C3O)=C2O)C(O[Si](C)(C)C)C(O)C1O	5117.2	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #44	C[Si](C)(C)OCC1OC(C2(O)C(O)=C(C(=O)/C=C\C3=CC=C(O)C=C3)C(=O)C(C(O)C3OCC(O)C(O[Si](C)(C)C)C3O)=C2O)C(O)C(O[Si](C)(C)C)C1O	5118.3	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #45	C[Si](C)(C)OCC1OC(C2(O)C(O)=C(C(=O)/C=C\C3=CC=C(O)C=C3)C(=O)C(C(O)C3OCC(O)C(O[Si](C)(C)C)C3O)=C2O)C(O)C(O)C1O[Si](C)(C)C	5121.6	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #46	C[Si](C)(C)OCC1OC(C2(O)C(O)=C(C(=O)/C=C\C3=CC=C(O)C=C3)C(=O)C(C(O)C3OCC(O)C(O)C3O[Si](C)(C)C)=C2O[Si](C)(C)C)C(O)C(O)C1O	5050.1	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #47	C[Si](C)(C)OCC1OC(C2(O)C(O)=C(C(=O)/C=C\C3=CC=C(O)C=C3)C(=O)C(C(O)C3OCC(O)C(O)C3O[Si](C)(C)C)=C2O)C(O[Si](C)(C)C)C(O)C1O	5128.3	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #48	C[Si](C)(C)OCC1OC(C2(O)C(O)=C(C(=O)/C=C\C3=CC=C(O)C=C3)C(=O)C(C(O)C3OCC(O)C(O)C3O[Si](C)(C)C)=C2O)C(O)C(O[Si](C)(C)C)C1O	5127.8	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #49	C[Si](C)(C)OCC1OC(C2(O)C(O)=C(C(=O)/C=C\C3=CC=C(O)C=C3)C(=O)C(C(O)C3OCC(O)C(O)C3O[Si](C)(C)C)=C2O)C(O)C(O)C1O[Si](C)(C)C	5131.0	Semi standard non polar	33892256
Safflomin A,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(O)C3OCC(O)C(O[Si](C)(C)C)C3O)=C2O)C(O)C(O)C1O	5094.0	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #50	C[Si](C)(C)OCC1OC(C2(O)C(O)=C(C(=O)/C=C\C3=CC=C(O)C=C3)C(=O)C(C(O)C3OCC(O)C(O)C3O)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5053.1	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #51	C[Si](C)(C)OCC1OC(C2(O)C(O)=C(C(=O)/C=C\C3=CC=C(O)C=C3)C(=O)C(C(O)C3OCC(O)C(O)C3O)=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5054.8	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #52	C[Si](C)(C)OCC1OC(C2(O)C(O)=C(C(=O)/C=C\C3=CC=C(O)C=C3)C(=O)C(C(O)C3OCC(O)C(O)C3O)=C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5055.2	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #53	C[Si](C)(C)OCC1OC(C2(O)C(O)=C(C(=O)/C=C\C3=CC=C(O)C=C3)C(=O)C(C(O)C3OCC(O)C(O)C3O)=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5124.9	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #54	C[Si](C)(C)OCC1OC(C2(O)C(O)=C(C(=O)/C=C\C3=CC=C(O)C=C3)C(=O)C(C(O)C3OCC(O)C(O)C3O)=C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5136.4	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #55	C[Si](C)(C)OCC1OC(C2(O)C(O)=C(C(=O)/C=C\C3=CC=C(O)C=C3)C(=O)C(C(O)C3OCC(O)C(O)C3O)=C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5142.0	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #56	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(O)C3OCC(O)C(O)C3O)=C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5177.8	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #57	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(O)C3OCC(O)C(O)C3O)=C2O)C1O[Si](C)(C)C	5154.3	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #58	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O)C(O)C2O)=C(O)C1(O)C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5107.6	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #59	C[Si](C)(C)OC1=CC=C(/C=C\C(=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)C3OCC(O)C(O)C3O)C2=O)C=C1	5203.9	Semi standard non polar	33892256
Safflomin A,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(O)C3OCC(O)C(O)C3O[Si](C)(C)C)=C2O)C(O)C(O)C1O	5109.1	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #60	C[Si](C)(C)OC(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)C1=O)C1OCC(O)C(O)C1O	5135.7	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #61	C[Si](C)(C)OC1COC(C(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)C2=O)C(O)C1O	5154.1	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #62	C[Si](C)(C)OC1C(O)COC(C(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)C2=O)C1O	5128.5	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #63	C[Si](C)(C)OC1C(O)C(O)COC1C(O)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)C1=O	5143.4	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #64	C[Si](C)(C)OC1=C(C(O)C2OCC(O)C(O)C2O)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	5071.5	Semi standard non polar	33892256
Safflomin A,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(O)C3OCC(O)C(O)C3O)=C2O)C(O[Si](C)(C)C)C1O	5150.1	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #66	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O)C(O)C2O)=C(O)C1(O)C1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5106.9	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #67	C[Si](C)(C)OC1=CC=C(/C=C\C(=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)C3OCC(O)C(O)C3O)C2=O)C=C1	5203.6	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #68	C[Si](C)(C)OC(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)C1=O)C1OCC(O)C(O)C1O	5136.2	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #69	C[Si](C)(C)OC1COC(C(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)C2=O)C(O)C1O	5153.3	Semi standard non polar	33892256
Safflomin A,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(O)C3OCC(O)C(O)C3O)=C2O[Si](C)(C)C)C(O)C(O)C1O	5025.4	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #70	C[Si](C)(C)OC1C(O)COC(C(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)C2=O)C1O	5128.6	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #71	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(O)C3OCC(O)C(O)C3O[Si](C)(C)C)=C2O)C(O[Si](C)(C)C)C1O	5156.2	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #72	C[Si](C)(C)OC1=C(C(O)C2OCC(O)C(O)C2O)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	5067.7	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #73	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O)C(O)C2O)=C(O)C1(O[Si](C)(C)C)C1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5110.6	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #74	C[Si](C)(C)OC1=CC=C(/C=C\C(=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)C3OCC(O)C(O)C3O)C2=O)C=C1	5206.1	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #75	C[Si](C)(C)OC(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)C1=O)C1OCC(O)C(O)C1O	5129.9	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #76	C[Si](C)(C)OC1COC(C(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)C2=O)C(O)C1O	5162.6	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #77	C[Si](C)(C)OC1C(O)COC(C(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)C2=O)C1O	5139.3	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #78	C[Si](C)(C)OC1C(O)C(O)COC1C(O)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)C1=O	5152.4	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #79	C[Si](C)(C)OC1=C(C(O)C2OCC(O)C(O)C2O)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	5077.7	Semi standard non polar	33892256
Safflomin A,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(O)C3OCC(O)C(O)C3O)=C2O)C(O[Si](C)(C)C)C(O)C1O	5103.8	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #80	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C=C2)C(=O)C(C(O)C2OCC(O)C(O)C2O)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5174.4	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #81	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O[Si](C)(C)C)C2OCC(O)C(O)C2O)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5097.1	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #82	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O[Si](C)(C)C)C(O)C2O)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5125.7	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #83	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O)C(O[Si](C)(C)C)C2O)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5096.5	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #84	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O)C(O)C2O[Si](C)(C)C)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5115.0	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #85	C[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O)C(O)C2O)=C(O[Si](C)(C)C)C1(O)C1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5055.4	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #86	C[Si](C)(C)OC1=C(C(O)C2OCC(O)C(O)C2O)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	5142.9	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #87	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)C2=C(O)C(O)(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)=C(C(O[Si](C)(C)C)C3OCC(O)C(O)C3O)C2=O)C=C1	5197.4	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #88	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)C2=C(O)C(O)(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)=C(C(O)C3OCC(O[Si](C)(C)C)C(O)C3O)C2=O)C=C1	5212.6	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #89	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)C2=C(O)C(O)(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)=C(C(O)C3OCC(O)C(O[Si](C)(C)C)C3O)C2=O)C=C1	5189.3	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #9	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(O)C3OCC(O)C(O)C3O)=C2O)C(O)C(O[Si](C)(C)C)C1O	5098.3	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #90	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)C2=C(O)C(O)(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)=C(C(O)C3OCC(O)C(O)C3O[Si](C)(C)C)C2=O)C=C1	5205.3	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #91	C[Si](C)(C)OC1=C(C(O[Si](C)(C)C)C2OCC(O)C(O)C2O)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	5070.9	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #92	C[Si](C)(C)OC1COC(C(O[Si](C)(C)C)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)C2=O)C(O)C1O	5147.6	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #93	C[Si](C)(C)OC(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)C1=O)C1OCC(O)C(O[Si](C)(C)C)C1O	5146.1	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #94	C[Si](C)(C)OC(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)C1=O)C1OCC(O)C(O)C1O[Si](C)(C)C	5136.4	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #95	C[Si](C)(C)OC1=C(C(O)C2OCC(O[Si](C)(C)C)C(O)C2O)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	5089.5	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #96	C[Si](C)(C)OC1COC(C(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)C2=O)C(O[Si](C)(C)C)C1O	5159.2	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #97	C[Si](C)(C)OC1COC(C(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)C2=O)C(O)C1O[Si](C)(C)C	5162.4	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #98	C[Si](C)(C)OC1=C(C(O)C2OCC(O)C(O[Si](C)(C)C)C2O)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	5060.5	Semi standard non polar	33892256
Safflomin A,3TMS,isomer #99	C[Si](C)(C)OC1C(O)COC(C(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)C2=O)C1O[Si](C)(C)C	5149.4	Semi standard non polar	33892256
Safflomin A,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(O)C3OCC(O)C(O)C3O)=C2O)C(O)C(O)C1O	5445.2	Semi standard non polar	33892256
Safflomin A,1TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(O)C(O)COC1C(O)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)C1=O	5506.2	Semi standard non polar	33892256
Safflomin A,1TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)C2=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C(O)=C(C(O)C3OCC(O)C(O)C3O)C2=O)C=C1	5543.7	Semi standard non polar	33892256
Safflomin A,1TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O)C(O)C2O)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O	5506.6	Semi standard non polar	33892256
Safflomin A,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(O)C2OCC(O)C(O)C2O)=C1O	5493.0	Semi standard non polar	33892256
Safflomin A,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(O)C3OCC(O)C(O)C3O)=C2O)C1O	5498.5	Semi standard non polar	33892256
Safflomin A,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(O)C3OCC(O)C(O)C3O)=C2O)C(O)C1O	5503.5	Semi standard non polar	33892256
Safflomin A,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(O)C2OCC(O)C(O)C2O)=C1O	5483.1	Semi standard non polar	33892256
Safflomin A,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(C(O)C2OCC(O)C(O)C2O)C(=O)C(C(=O)/C=C\C2=CC=C(O)C=C2)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O	5473.3	Semi standard non polar	33892256
Safflomin A,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(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)C1=O)C1OCC(O)C(O)C1O	5490.8	Semi standard non polar	33892256
Safflomin A,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1COC(C(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)C2=O)C(O)C1O	5525.0	Semi standard non polar	33892256
Safflomin A,1TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)COC(C(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)C2=O)C1O	5515.0	Semi standard non polar	33892256
Safflomin A,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(O)C3OCC(O)C(O)C3O)=C2O)C(O)C(O)C1O	5508.1	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #10	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(O)C3OCC(O)C(O)C3O)=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5532.3	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #11	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(O)C3OCC(O)C(O)C3O)=C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5522.3	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #12	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(O)C3OCC(O)C(O)C3O)=C2O)C1O[Si](C)(C)C(C)(C)C	5565.6	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #13	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(O)C3OCC(O)C(O)C3O)=C2O)C(O[Si](C)(C)C(C)(C)C)C1O	5561.5	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #14	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(O)C2OCC(O)C(O)C2O)=C1O	5565.6	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O)C(O)C2O)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5570.3	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=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)C3OCC(O)C(O)C3O)C2=O)C=C1	5605.1	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(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)C1=O)C1OCC(O)C(O)C1O	5548.3	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1COC(C(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)C2=O)C(O)C1O	5568.3	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(O)COC(C(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)C2=O)C1O	5546.3	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(C2(O)C(O)=C(C(O)C3OCC(O)C(O)C3O)C(=O)C(C(=O)/C=C\C3=CC=C(O)C=C3)=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5525.9	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(O)C(O)COC1C(O)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)C1=O	5553.0	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=C(C(O)C2OCC(O)C(O)C2O)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	5533.8	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #22	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(O)C3OCC(O)C(O)C3O)=C2O)C(O)C1O[Si](C)(C)C(C)(C)C	5567.6	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #23	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(O)C3OCC(O)C(O)C3O)=C2O)C1O	5557.1	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O)C(O)C2O)=C(O)C1(O)C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5568.4	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=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)C3OCC(O)C(O)C3O)C2=O)C=C1	5613.1	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(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)C1=O)C1OCC(O)C(O)C1O	5552.7	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1COC(C(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)C2=O)C(O)C1O	5571.4	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1C(O)COC(C(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)C2=O)C1O	5550.5	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #29	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(O)C3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O)C1O	5564.2	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #3	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(O)C3OCC(O)C(O)C3O)=C2O)C(O)C(O)C1O	5566.2	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=C(C(O)C2OCC(O)C(O)C2O)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	5532.0	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #31	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(O)C3OCC(O)C(O)C3O)=C2O)C(O)C1O	5554.5	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O)C(O)C2O)=C(O)C1(O)C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5565.6	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=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)C3OCC(O)C(O)C3O)C2=O)C=C1	5602.1	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC(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)C1=O)C1OCC(O)C(O)C1O	5550.2	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1COC(C(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)C2=O)C(O)C1O	5565.6	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1C(O)COC(C(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)C2=O)C1O	5543.9	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #37	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(O)C3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O)C(O)C1O	5564.1	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC1=C(C(O)C2OCC(O)C(O)C2O)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	5529.1	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O)C(O)C2O)=C(O)C1(O[Si](C)(C)C(C)(C)C)C1OC(CO)C(O)C(O)C1O	5605.0	Semi standard non polar	33892256
Safflomin A,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(O[Si](C)(C)C(C)(C)C)C3OCC(O)C(O)C3O)=C2O)C(O)C(O)C1O	5515.0	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=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)C3OCC(O)C(O)C3O)C2=O)C=C1	5629.0	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC(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)C1=O)C1OCC(O)C(O)C1O	5559.6	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC1COC(C(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)C2=O)C(O)C1O	5594.7	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC1C(O)COC(C(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)C2=O)C1O	5569.2	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1C(O)C(O)COC1C(O)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)C1=O	5574.9	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC1=C(C(O)C2OCC(O)C(O)C2O)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	5568.5	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OC1=C(C(O[Si](C)(C)C(C)(C)C)C2OCC(O)C(O)C2O)C(=O)C(C(=O)/C=C\C2=CC=C(O)C=C2)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O	5548.5	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OC1=C(C(O)C2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(=O)C(C(=O)/C=C\C2=CC=C(O)C=C2)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O	5572.6	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #48	CC(C)(C)[Si](C)(C)OC1=C(C(O)C2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(=O)C(C(=O)/C=C\C2=CC=C(O)C=C2)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O	5549.6	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #49	CC(C)(C)[Si](C)(C)OC1=C(C(O)C2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(=O)C(C(=O)/C=C\C2=CC=C(O)C=C2)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O	5550.2	Semi standard non polar	33892256
Safflomin A,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(O)C3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C2O)C(O)C(O)C1O	5542.5	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #50	CC(C)(C)[Si](C)(C)OC1=C(C(O)C2OCC(O)C(O)C2O)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	5606.9	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #51	CC(C)(C)[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O)C(O)C2O)=C(O[Si](C)(C)C(C)(C)C)C1(O)C1OC(CO)C(O)C(O)C1O	5595.7	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #52	CC(C)(C)[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O[Si](C)(C)C(C)(C)C)C2OCC(O)C(O)C2O)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O	5577.7	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #53	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)C2=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C(O)=C(C(O[Si](C)(C)C(C)(C)C)C3OCC(O)C(O)C3O)C2=O)C=C1	5620.2	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #54	CC(C)(C)[Si](C)(C)OC1COC(C(O[Si](C)(C)C(C)(C)C)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)C2=O)C(O)C1O	5580.3	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #55	CC(C)(C)[Si](C)(C)OC(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)C1=O)C1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O	5582.5	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #56	CC(C)(C)[Si](C)(C)OC(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)C1=O)C1OCC(O)C(O)C1O[Si](C)(C)C(C)(C)C	5563.0	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #57	CC(C)(C)[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O	5607.1	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #58	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)C2=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C(O)=C(C(O)C3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=O)C=C1	5646.2	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #59	CC(C)(C)[Si](C)(C)OC1COC(C(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)C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	5592.9	Semi standard non polar	33892256
Safflomin A,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(O)C3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O)C(O)C(O)C1O	5524.3	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #60	CC(C)(C)[Si](C)(C)OC1COC(C(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)C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	5606.9	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #61	CC(C)(C)[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O	5585.6	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #62	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)C2=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C(O)=C(C(O)C3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=O)C=C1	5624.0	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #63	CC(C)(C)[Si](C)(C)OC1C(O)COC(C(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)C2=O)C1O[Si](C)(C)C(C)(C)C	5581.1	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #64	CC(C)(C)[Si](C)(C)OC1=C(C(=O)/C=C\C2=CC=C(O)C=C2)C(=O)C(C(O)C2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O	5585.1	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #65	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)C2=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C(O)=C(C(O)C3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=O)C=C1	5626.9	Semi standard non polar	33892256
Safflomin A,2TBDMS,isomer #66	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(C(O)C2OCC(O)C(O)C2O)=C(O)C1(O)C1OC(CO)C(O)C(O)C1O	5635.7	Semi standard non polar	33892256
Safflomin A,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(O)C3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O)C(O)C(O)C1O	5526.6	Semi standard non polar	33892256
Safflomin A,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(O)C3OCC(O)C(O)C3O)=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5502.5	Semi standard non polar	33892256
Safflomin A,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(O)C3OCC(O)C(O)C3O)=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5518.9	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 A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ue9-2500190000-edcbbbd77d949beab430	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin A GC-MS (1 TMS) - 70eV, Positive	splash10-0gi1-3620129000-7ce68d570f8d11fae29a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin A GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin A GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin A GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin A GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin A GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin A GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin A GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin A GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin A GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin A GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin A GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin A GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Safflomin A GC-MS (TMS_2_12) - 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 A 10V, Positive-QTOF	splash10-01ot-0200694000-8ba78267a1beb899d1c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Safflomin A 20V, Positive-QTOF	splash10-03dj-1900340000-b6906b687c5a2d9e6d73	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Safflomin A 40V, Positive-QTOF	splash10-03y0-4739880000-b90afc97b764754328b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Safflomin A 10V, Negative-QTOF	splash10-0002-1112922000-b74b97b9f7b9a92fcaf7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Safflomin A 20V, Negative-QTOF	splash10-03l1-4903330000-222bad0bab50438be70d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Safflomin A 40V, Negative-QTOF	splash10-0006-9400010000-59eb7c2b1061e86c1d64	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Safflomin A 10V, Positive-QTOF	splash10-03di-0100849000-1afed8b25c175a0f513f	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Safflomin A 20V, Positive-QTOF	splash10-014i-2609510000-c27c5a17d112ac6d938e	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Safflomin A 40V, Positive-QTOF	splash10-02tj-8913471000-b1df43221fe3ff814f51	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Safflomin A 10V, Negative-QTOF	splash10-03di-0000659000-0e8d3708840672dc7b11	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Safflomin A 20V, Negative-QTOF	splash10-0bvv-4101970000-3f773b708f25747a2a7b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Safflomin A 40V, Negative-QTOF	splash10-052g-8553930000-baa7dd208b807a95f98c	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002439

KNApSAcK ID

C00024213

Chemspider ID

35013226

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

rw1607421

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 A (HMDB0030558)

MOL for HMDB0030558 (Safflomin A)

3D MOL for HMDB0030558 (Safflomin A)

3D SDF for HMDB0030558 (Safflomin A)

3D-SDF for HMDB0030558 (Safflomin A)

PDB for HMDB0030558 (Safflomin A)

3D PDB for HMDB0030558 (Safflomin A)

SMILES for HMDB0030558 (Safflomin A)

INCHI for HMDB0030558 (Safflomin A)

Structure for HMDB0030558 (Safflomin A)

3D Structure for HMDB0030558 (Safflomin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra