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Showing metabocard for Malvin (HMDB0038009)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:17:13 UTC
Update Date2022-03-07 02:55:35 UTC
HMDB IDHMDB0038009
Secondary Accession Numbers
  • HMDB38009
Metabolite Identification
Common NameMalvin
DescriptionMalvin is found in alfalfa. Malvin is a naturally occurring chemical of the Anthocyanin family. It is a diglucoside of malvidin mainly found as a pigment in herbs like Malva (Malva sylvestris), Primula and Rhododendron. It can be found in a variety of common foods, including but not limited to the following:[citation needed].
Structure
Data?1563863125
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038009 (Malvin)


  Mrv0541 05061310102D          

 46 50  0  0  0  0            999 V2000
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  3  2  0  0  0  0
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 11  5  2  0  0  0  0
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 40 15  1  0  0  0  0
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 45 18  1  0  0  0  0
 45 28  1  0  0  0  0
 46 19  1  0  0  0  0
 46 29  1  0  0  0  0
M  CHG  1  42   1
M  END
Download

3D MOL for HMDB0038009 (Malvin)

HMDB0038009
     RDKit          3D
Malvin
 81 85  0  0  0  0  0  0  0  0999 V2000
   -0.6533   -6.5782   -3.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718   -6.5772   -2.8172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368   -5.6233   -1.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251   -4.4544   -1.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682   -3.4500   -0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538   -2.3247   -0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8343   -2.5454   -1.0581 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.7711   -1.6564   -1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896   -1.9596   -1.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375   -0.9731   -1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3618   -1.2707   -1.5504 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7252    0.3238   -0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    0.6318   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686    1.8677   -0.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716    2.8941    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468    3.6491   -0.9712 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2658    5.1928   -1.7123 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4722    1.0897   -0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1113    6.2854    2.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609    3.2130    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    4.5718   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607    0.8917    0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0053   -1.3808   -0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6557    0.1795    3.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841    0.5995    2.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5931    2.4061    2.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6174    1.2823    0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5227   -3.8526    1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8284   -5.0231    2.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249   -7.7522   -1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 10 12  2  0
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 13 26  2  0
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 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
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 39 40  1  0
  5 41  2  0
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 42 43  1  0
 43 44  1  0
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 45  3  1  0
 28  6  1  0
 39 30  1  0
 26  8  1  0
 24 15  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  9 51  1  0
 11 52  1  0
 12 53  1  0
 15 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
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 30 66  1  0
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 33 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 41 77  1  0
 44 78  1  0
 44 79  1  0
 44 80  1  0
 46 81  1  0
M  CHG  1   7   1
M  END
Download

3D SDF for HMDB0038009 (Malvin)


  Mrv0541 05061310102D          

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

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
CILLXFBAACIQNS-UHFFFAOYSA-O

> <FORMULA>
C29H35O17

> <MOLECULAR_WEIGHT>
655.578

> <EXACT_MASS>
655.187424694

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
62.752230420289024

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-2.497300000000001

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.875495921955045

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.642099450990851

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953504161706

> <JCHEM_POLAR_SURFACE_AREA>
270.82

> <JCHEM_REFRACTIVITY>
159.34740000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
malvin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0038009 (Malvin)

HMDB0038009
     RDKit          3D
Malvin
 81 85  0  0  0  0  0  0  0  0999 V2000
   -0.6533   -6.5782   -3.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718   -6.5772   -2.8172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368   -5.6233   -1.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251   -4.4544   -1.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682   -3.4500   -0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538   -2.3247   -0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8343   -2.5454   -1.0581 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.7711   -1.6564   -1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896   -1.9596   -1.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375   -0.9731   -1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3618   -1.2707   -1.5504 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7252    0.3238   -0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    0.6318   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686    1.8677   -0.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3252    5.8622    2.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3126   -6.1048   -3.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3418   -2.9828   -1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0896   -0.5857   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4722    1.0897   -0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8676    2.4380    0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278    5.6227   -1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648    4.3264   -2.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5627    3.2269   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1101    4.6952   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1311    5.7879    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4285    4.2306    1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940    4.0299    2.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1113    6.2854    2.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609    3.2130    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    4.5718   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607    0.8917    0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6841    0.5995    2.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3249   -7.7522   -1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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 41 77  1  0
 44 78  1  0
 44 79  1  0
 44 80  1  0
 46 81  1  0
M  CHG  1   7   1
M  END
Download

PDB for HMDB0038009 (Malvin)

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

3D PDB for HMDB0038009 (Malvin)

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

COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1
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INCHI for HMDB0038009 (Malvin)

InChI=1S/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33)/p+1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Malvidin-3,5-diglucosideHMDB
MalvosideHMDB
Malvidin 3,5-diglucosideMeSH, HMDB
MalvinMeSH
Chemical FormulaC29H35O17
Average Molecular Weight655.578
Monoisotopic Molecular Weight655.187424694
IUPAC Name7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1λ⁴-chromen-1-ylium
Traditional Namemalvin
CAS Registry Number16727-30-3
SMILES
COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1
InChI Identifier
InChI=1S/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33)/p+1
InChI KeyCILLXFBAACIQNS-UHFFFAOYSA-O
Chemical Taxonomy
Description Belongs to the class of organic compounds known as c19-gibberellin 6-carboxylic acids. These are c19-gibberellins with a carboxyl group at the 6-position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentC19-gibberellin 6-carboxylic acids
Alternative Parents
Substituents
  • 20-norgibberellane-6-carboxylic acid
  • Diterpene lactone
  • Gamma butyrolactone
  • Dicarboxylic acid or derivatives
  • Tetrahydrofuran
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Indirect biological roleBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point165 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility3001 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.92 g/LALOGPS
logP-0.01ALOGPS
logP-2.5ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)6.64ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area270.82 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity159.35 m³·mol⁻¹ChemAxon
Polarizability62.75 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+231.56530932474
DeepCCS[M-H]-229.1730932474
DeepCCS[M-2H]-262.13830932474
DeepCCS[M+Na]+237.30730932474
AllCCS[M+H]+241.232859911
AllCCS[M+H-H2O]+240.232859911
AllCCS[M+NH4]+242.032859911
AllCCS[M+Na]+242.332859911
AllCCS[M-H]-237.832859911
AllCCS[M+Na-2H]-240.632859911
AllCCS[M+HCOO]-243.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MalvinCOC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]15605.1Standard polar33892256
MalvinCOC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]15617.8Standard non polar33892256
MalvinCOC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]16013.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Malvin,1TMS,isomer #1COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5705.4Semi standard non polar33892256
Malvin,1TMS,isomer #10COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O5797.0Semi standard non polar33892256
Malvin,1TMS,isomer #2COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O5717.8Semi standard non polar33892256
Malvin,1TMS,isomer #3COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O5740.2Semi standard non polar33892256
Malvin,1TMS,isomer #4COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5712.5Semi standard non polar33892256
Malvin,1TMS,isomer #5COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5741.2Semi standard non polar33892256
Malvin,1TMS,isomer #6COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O5714.6Semi standard non polar33892256
Malvin,1TMS,isomer #7COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O5739.9Semi standard non polar33892256
Malvin,1TMS,isomer #8COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O5712.4Semi standard non polar33892256
Malvin,1TMS,isomer #9COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O5737.5Semi standard non polar33892256
Malvin,2TMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5531.1Semi standard non polar33892256
Malvin,2TMS,isomer #10COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O5524.5Semi standard non polar33892256
Malvin,2TMS,isomer #11COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O5505.0Semi standard non polar33892256
Malvin,2TMS,isomer #12COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O5507.9Semi standard non polar33892256
Malvin,2TMS,isomer #13COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O5474.2Semi standard non polar33892256
Malvin,2TMS,isomer #14COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O5524.0Semi standard non polar33892256
Malvin,2TMS,isomer #15COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O5525.9Semi standard non polar33892256
Malvin,2TMS,isomer #16COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5491.3Semi standard non polar33892256
Malvin,2TMS,isomer #17COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5543.0Semi standard non polar33892256
Malvin,2TMS,isomer #18COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O5559.6Semi standard non polar33892256
Malvin,2TMS,isomer #19COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O5509.3Semi standard non polar33892256
Malvin,2TMS,isomer #2COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5509.3Semi standard non polar33892256
Malvin,2TMS,isomer #20COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O5532.4Semi standard non polar33892256
Malvin,2TMS,isomer #21COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O5498.0Semi standard non polar33892256
Malvin,2TMS,isomer #22COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O5543.2Semi standard non polar33892256
Malvin,2TMS,isomer #23COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5521.7Semi standard non polar33892256
Malvin,2TMS,isomer #24COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5546.1Semi standard non polar33892256
Malvin,2TMS,isomer #25COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5513.8Semi standard non polar33892256
Malvin,2TMS,isomer #26COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5475.4Semi standard non polar33892256
Malvin,2TMS,isomer #27COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5497.6Semi standard non polar33892256
Malvin,2TMS,isomer #28COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5462.1Semi standard non polar33892256
Malvin,2TMS,isomer #29COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5507.1Semi standard non polar33892256
Malvin,2TMS,isomer #3COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5535.5Semi standard non polar33892256
Malvin,2TMS,isomer #30COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O5554.5Semi standard non polar33892256
Malvin,2TMS,isomer #31COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5569.1Semi standard non polar33892256
Malvin,2TMS,isomer #32COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5526.3Semi standard non polar33892256
Malvin,2TMS,isomer #33COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5544.5Semi standard non polar33892256
Malvin,2TMS,isomer #34COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5509.9Semi standard non polar33892256
Malvin,2TMS,isomer #35COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5558.0Semi standard non polar33892256
Malvin,2TMS,isomer #36COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O5522.8Semi standard non polar33892256
Malvin,2TMS,isomer #37COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O5524.8Semi standard non polar33892256
Malvin,2TMS,isomer #38COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O5491.9Semi standard non polar33892256
Malvin,2TMS,isomer #39COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O5542.6Semi standard non polar33892256
Malvin,2TMS,isomer #4COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5496.9Semi standard non polar33892256
Malvin,2TMS,isomer #40COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O5558.7Semi standard non polar33892256
Malvin,2TMS,isomer #41COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O5521.7Semi standard non polar33892256
Malvin,2TMS,isomer #42COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O5543.6Semi standard non polar33892256
Malvin,2TMS,isomer #43COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O5512.6Semi standard non polar33892256
Malvin,2TMS,isomer #44COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O5555.5Semi standard non polar33892256
Malvin,2TMS,isomer #45COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O5564.8Semi standard non polar33892256
Malvin,2TMS,isomer #5COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5546.1Semi standard non polar33892256
Malvin,2TMS,isomer #6COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5508.4Semi standard non polar33892256
Malvin,2TMS,isomer #7COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5536.4Semi standard non polar33892256
Malvin,2TMS,isomer #8COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C5496.5Semi standard non polar33892256
Malvin,2TMS,isomer #9COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C5548.8Semi standard non polar33892256
Malvin,3TMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5268.6Semi standard non polar33892256
Malvin,3TMS,isomer #10COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5283.5Semi standard non polar33892256
Malvin,3TMS,isomer #100COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O5373.2Semi standard non polar33892256
Malvin,3TMS,isomer #101COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5316.3Semi standard non polar33892256
Malvin,3TMS,isomer #102COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5354.3Semi standard non polar33892256
Malvin,3TMS,isomer #103COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5303.0Semi standard non polar33892256
Malvin,3TMS,isomer #104COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5357.6Semi standard non polar33892256
Malvin,3TMS,isomer #105COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5357.4Semi standard non polar33892256
Malvin,3TMS,isomer #106COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5321.5Semi standard non polar33892256
Malvin,3TMS,isomer #107COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5374.3Semi standard non polar33892256
Malvin,3TMS,isomer #108COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5330.4Semi standard non polar33892256
Malvin,3TMS,isomer #109COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5360.8Semi standard non polar33892256
Malvin,3TMS,isomer #11COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5344.1Semi standard non polar33892256
Malvin,3TMS,isomer #110COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5375.6Semi standard non polar33892256
Malvin,3TMS,isomer #111COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O5316.5Semi standard non polar33892256
Malvin,3TMS,isomer #112COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O5276.7Semi standard non polar33892256
Malvin,3TMS,isomer #113COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O5335.9Semi standard non polar33892256
Malvin,3TMS,isomer #114COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O5304.3Semi standard non polar33892256
Malvin,3TMS,isomer #115COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O5384.8Semi standard non polar33892256
Malvin,3TMS,isomer #116COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O5349.9Semi standard non polar33892256
Malvin,3TMS,isomer #117COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O5300.9Semi standard non polar33892256
Malvin,3TMS,isomer #118COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O5327.1Semi standard non polar33892256
Malvin,3TMS,isomer #119COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O5388.4Semi standard non polar33892256
Malvin,3TMS,isomer #12COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5263.6Semi standard non polar33892256
Malvin,3TMS,isomer #120COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O5342.3Semi standard non polar33892256
Malvin,3TMS,isomer #13COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5307.4Semi standard non polar33892256
Malvin,3TMS,isomer #14COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C5258.0Semi standard non polar33892256
Malvin,3TMS,isomer #15COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C5314.6Semi standard non polar33892256
Malvin,3TMS,isomer #16COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5309.9Semi standard non polar33892256
Malvin,3TMS,isomer #17COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5342.6Semi standard non polar33892256
Malvin,3TMS,isomer #18COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5305.2Semi standard non polar33892256
Malvin,3TMS,isomer #19COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5358.5Semi standard non polar33892256
Malvin,3TMS,isomer #2COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5315.5Semi standard non polar33892256
Malvin,3TMS,isomer #20COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C5307.1Semi standard non polar33892256
Malvin,3TMS,isomer #21COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C5362.9Semi standard non polar33892256
Malvin,3TMS,isomer #22COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5353.0Semi standard non polar33892256
Malvin,3TMS,isomer #23COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5258.5Semi standard non polar33892256
Malvin,3TMS,isomer #24COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5308.5Semi standard non polar33892256
Malvin,3TMS,isomer #25COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C5251.0Semi standard non polar33892256
Malvin,3TMS,isomer #26COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C5315.7Semi standard non polar33892256
Malvin,3TMS,isomer #27COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5313.8Semi standard non polar33892256
Malvin,3TMS,isomer #28COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5362.3Semi standard non polar33892256
Malvin,3TMS,isomer #29COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C5313.3Semi standard non polar33892256
Malvin,3TMS,isomer #3COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5260.0Semi standard non polar33892256
Malvin,3TMS,isomer #30COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C5369.7Semi standard non polar33892256
Malvin,3TMS,isomer #31COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5317.5Semi standard non polar33892256
Malvin,3TMS,isomer #32COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C5278.7Semi standard non polar33892256
Malvin,3TMS,isomer #33COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C5341.9Semi standard non polar33892256
Malvin,3TMS,isomer #34COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C5308.2Semi standard non polar33892256
Malvin,3TMS,isomer #35COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C5341.8Semi standard non polar33892256
Malvin,3TMS,isomer #36COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C5349.3Semi standard non polar33892256
Malvin,3TMS,isomer #37COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O5281.2Semi standard non polar33892256
Malvin,3TMS,isomer #38COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O5312.9Semi standard non polar33892256
Malvin,3TMS,isomer #39COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O5257.0Semi standard non polar33892256
Malvin,3TMS,isomer #4COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5324.9Semi standard non polar33892256
Malvin,3TMS,isomer #40COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O5314.7Semi standard non polar33892256
Malvin,3TMS,isomer #41COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O5314.7Semi standard non polar33892256
Malvin,3TMS,isomer #42COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5275.0Semi standard non polar33892256
Malvin,3TMS,isomer #43COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5334.7Semi standard non polar33892256
Malvin,3TMS,isomer #44COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O5322.9Semi standard non polar33892256
Malvin,3TMS,isomer #45COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O5288.1Semi standard non polar33892256
Malvin,3TMS,isomer #46COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O5344.8Semi standard non polar33892256
Malvin,3TMS,isomer #47COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O5322.4Semi standard non polar33892256
Malvin,3TMS,isomer #48COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5286.0Semi standard non polar33892256
Malvin,3TMS,isomer #49COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5342.8Semi standard non polar33892256
Malvin,3TMS,isomer #5COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5267.2Semi standard non polar33892256
Malvin,3TMS,isomer #50COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O5296.5Semi standard non polar33892256
Malvin,3TMS,isomer #51COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O5325.0Semi standard non polar33892256
Malvin,3TMS,isomer #52COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O5353.0Semi standard non polar33892256
Malvin,3TMS,isomer #53COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5317.6Semi standard non polar33892256
Malvin,3TMS,isomer #54COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5369.3Semi standard non polar33892256
Malvin,3TMS,isomer #55COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O5335.8Semi standard non polar33892256
Malvin,3TMS,isomer #56COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O5307.3Semi standard non polar33892256
Malvin,3TMS,isomer #57COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5268.0Semi standard non polar33892256
Malvin,3TMS,isomer #58COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5321.7Semi standard non polar33892256
Malvin,3TMS,isomer #59COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O5356.8Semi standard non polar33892256
Malvin,3TMS,isomer #6COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5315.5Semi standard non polar33892256
Malvin,3TMS,isomer #60COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5319.8Semi standard non polar33892256
Malvin,3TMS,isomer #61COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5373.1Semi standard non polar33892256
Malvin,3TMS,isomer #62COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5300.6Semi standard non polar33892256
Malvin,3TMS,isomer #63COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5381.7Semi standard non polar33892256
Malvin,3TMS,isomer #64COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O5344.9Semi standard non polar33892256
Malvin,3TMS,isomer #65COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O5313.4Semi standard non polar33892256
Malvin,3TMS,isomer #66COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O5355.1Semi standard non polar33892256
Malvin,3TMS,isomer #67COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O5303.9Semi standard non polar33892256
Malvin,3TMS,isomer #68COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O5354.7Semi standard non polar33892256
Malvin,3TMS,isomer #69COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5302.5Semi standard non polar33892256
Malvin,3TMS,isomer #7COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C5260.3Semi standard non polar33892256
Malvin,3TMS,isomer #70COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5325.5Semi standard non polar33892256
Malvin,3TMS,isomer #71COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O5353.9Semi standard non polar33892256
Malvin,3TMS,isomer #72COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O5319.7Semi standard non polar33892256
Malvin,3TMS,isomer #73COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O5372.7Semi standard non polar33892256
Malvin,3TMS,isomer #74COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5296.5Semi standard non polar33892256
Malvin,3TMS,isomer #75COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5322.9Semi standard non polar33892256
Malvin,3TMS,isomer #76COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O5329.7Semi standard non polar33892256
Malvin,3TMS,isomer #77COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O5358.6Semi standard non polar33892256
Malvin,3TMS,isomer #78COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5328.1Semi standard non polar33892256
Malvin,3TMS,isomer #79COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5358.7Semi standard non polar33892256
Malvin,3TMS,isomer #8COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C5325.5Semi standard non polar33892256
Malvin,3TMS,isomer #80COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O5374.8Semi standard non polar33892256
Malvin,3TMS,isomer #81COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5279.7Semi standard non polar33892256
Malvin,3TMS,isomer #82COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5311.1Semi standard non polar33892256
Malvin,3TMS,isomer #83COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5329.7Semi standard non polar33892256
Malvin,3TMS,isomer #84COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5361.3Semi standard non polar33892256
Malvin,3TMS,isomer #85COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O5385.6Semi standard non polar33892256
Malvin,3TMS,isomer #86COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5257.3Semi standard non polar33892256
Malvin,3TMS,isomer #87COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5303.6Semi standard non polar33892256
Malvin,3TMS,isomer #88COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5245.9Semi standard non polar33892256
Malvin,3TMS,isomer #89COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5303.0Semi standard non polar33892256
Malvin,3TMS,isomer #9COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5318.1Semi standard non polar33892256
Malvin,3TMS,isomer #90COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O5341.3Semi standard non polar33892256
Malvin,3TMS,isomer #91COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5307.3Semi standard non polar33892256
Malvin,3TMS,isomer #92COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5268.5Semi standard non polar33892256
Malvin,3TMS,isomer #93COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5322.7Semi standard non polar33892256
Malvin,3TMS,isomer #94COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O5332.8Semi standard non polar33892256
Malvin,3TMS,isomer #95COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5280.3Semi standard non polar33892256
Malvin,3TMS,isomer #96COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5309.6Semi standard non polar33892256
Malvin,3TMS,isomer #97COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O5372.9Semi standard non polar33892256
Malvin,3TMS,isomer #98COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5325.5Semi standard non polar33892256
Malvin,3TMS,isomer #99COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O5324.3Semi standard non polar33892256
Malvin,1TBDMS,isomer #1COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C5917.1Semi standard non polar33892256
Malvin,1TBDMS,isomer #10COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O5987.0Semi standard non polar33892256
Malvin,1TBDMS,isomer #2COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O5921.1Semi standard non polar33892256
Malvin,1TBDMS,isomer #3COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O5967.8Semi standard non polar33892256
Malvin,1TBDMS,isomer #4COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O5940.8Semi standard non polar33892256
Malvin,1TBDMS,isomer #5COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O5961.4Semi standard non polar33892256
Malvin,1TBDMS,isomer #6COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O5917.4Semi standard non polar33892256
Malvin,1TBDMS,isomer #7COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O5967.7Semi standard non polar33892256
Malvin,1TBDMS,isomer #8COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O5941.9Semi standard non polar33892256
Malvin,1TBDMS,isomer #9COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O5958.5Semi standard non polar33892256
Malvin,2TBDMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C5947.1Semi standard non polar33892256
Malvin,2TBDMS,isomer #10COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O5923.5Semi standard non polar33892256
Malvin,2TBDMS,isomer #11COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O5859.1Semi standard non polar33892256
Malvin,2TBDMS,isomer #12COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O5874.3Semi standard non polar33892256
Malvin,2TBDMS,isomer #13COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O5843.4Semi standard non polar33892256
Malvin,2TBDMS,isomer #14COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O5877.4Semi standard non polar33892256
Malvin,2TBDMS,isomer #15COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O5879.6Semi standard non polar33892256
Malvin,2TBDMS,isomer #16COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O5881.6Semi standard non polar33892256
Malvin,2TBDMS,isomer #17COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O5901.2Semi standard non polar33892256
Malvin,2TBDMS,isomer #18COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O5959.3Semi standard non polar33892256
Malvin,2TBDMS,isomer #19COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O5876.4Semi standard non polar33892256
Malvin,2TBDMS,isomer #2COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C5877.7Semi standard non polar33892256
Malvin,2TBDMS,isomer #20COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O5893.3Semi standard non polar33892256
Malvin,2TBDMS,isomer #21COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O5863.9Semi standard non polar33892256
Malvin,2TBDMS,isomer #22COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O5893.3Semi standard non polar33892256
Malvin,2TBDMS,isomer #23COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O5881.7Semi standard non polar33892256
Malvin,2TBDMS,isomer #24COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O5907.0Semi standard non polar33892256
Malvin,2TBDMS,isomer #25COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O5927.1Semi standard non polar33892256
Malvin,2TBDMS,isomer #26COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O5843.7Semi standard non polar33892256
Malvin,2TBDMS,isomer #27COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O5861.9Semi standard non polar33892256
Malvin,2TBDMS,isomer #28COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O5831.3Semi standard non polar33892256
Malvin,2TBDMS,isomer #29COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O5861.4Semi standard non polar33892256
Malvin,2TBDMS,isomer #3COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C5911.3Semi standard non polar33892256
Malvin,2TBDMS,isomer #30COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O5915.7Semi standard non polar33892256
Malvin,2TBDMS,isomer #31COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O5952.6Semi standard non polar33892256
Malvin,2TBDMS,isomer #32COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O5879.3Semi standard non polar33892256
Malvin,2TBDMS,isomer #33COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O5895.6Semi standard non polar33892256
Malvin,2TBDMS,isomer #34COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O5863.3Semi standard non polar33892256
Malvin,2TBDMS,isomer #35COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O5899.1Semi standard non polar33892256
Malvin,2TBDMS,isomer #36COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O5922.9Semi standard non polar33892256
Malvin,2TBDMS,isomer #37COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O5879.1Semi standard non polar33892256
Malvin,2TBDMS,isomer #38COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O5882.7Semi standard non polar33892256
Malvin,2TBDMS,isomer #39COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O5901.0Semi standard non polar33892256
Malvin,2TBDMS,isomer #4COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C5886.6Semi standard non polar33892256
Malvin,2TBDMS,isomer #40COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O5958.8Semi standard non polar33892256
Malvin,2TBDMS,isomer #41COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O5882.2Semi standard non polar33892256
Malvin,2TBDMS,isomer #42COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O5905.3Semi standard non polar33892256
Malvin,2TBDMS,isomer #43COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O5926.4Semi standard non polar33892256
Malvin,2TBDMS,isomer #44COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O5915.6Semi standard non polar33892256
Malvin,2TBDMS,isomer #45COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O5950.8Semi standard non polar33892256
Malvin,2TBDMS,isomer #5COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C5908.7Semi standard non polar33892256
Malvin,2TBDMS,isomer #6COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C5877.4Semi standard non polar33892256
Malvin,2TBDMS,isomer #7COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C5911.9Semi standard non polar33892256
Malvin,2TBDMS,isomer #8COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C5886.1Semi standard non polar33892256
Malvin,2TBDMS,isomer #9COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C5909.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Malvin GC-MS (Non-derivatized) - 70eV, Positivesplash10-06rl-5200198000-afe143af9ae9c60ab0f82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvin GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvin GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvin GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvin GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvin GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvin GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvin GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvin GC-MS (TMS_1_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvin GC-MS (TMS_1_9) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvin GC-MS (TMS_1_10) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvin GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvin GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvin GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvin GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvin GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvin GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvin GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvin GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvin GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvin GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvin GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvin GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvin GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvin GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvin 10V, Positive-QTOFsplash10-0a4i-0100009000-aec227f7d12e2bcd670e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvin 20V, Positive-QTOFsplash10-0f79-1200009000-2030b1af6672f5d99bd92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvin 40V, Positive-QTOFsplash10-03dm-6900021000-bb0a26a9a11c4e7fe9e92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvin 10V, Negative-QTOFsplash10-0udi-1200009000-3f53e3441e078a393c672016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvin 20V, Negative-QTOFsplash10-0udi-5500009000-0280f0b8365ee7e3f7772016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvin 40V, Negative-QTOFsplash10-0006-9100110000-efd56933b2b74f6000832016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvin 10V, Positive-QTOFsplash10-000i-0000209000-4f84cfc31d375d0bd7662021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvin 20V, Positive-QTOFsplash10-003b-2102359000-617ea8d7fe368ebb42192021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvin 40V, Positive-QTOFsplash10-00kb-8606891000-e7d0a657de7cfd4161402021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017211
KNApSAcK IDC00002384
Chemspider ID3056859
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMalvin
METLIN IDNot Available
PubChem Compound3830888
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1699761
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .