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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:39:42 UTC

Update Date

2022-03-07 02:55:19 UTC

HMDB ID

HMDB0037415

Secondary Accession Numbers

HMDB37415

Metabolite Identification

Common Name

Isomargaritene

Description

Isomargaritene belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Isomargaritene has been detected, but not quantified in, fruits. This could make isomargaritene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isomargaritene.

Structure

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


  Mrv0541 02241218092D          

 42 46  0  0  0  0            999 V2000
    2.4998   -1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -2.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -0.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -1.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561   -0.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -0.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -0.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2162    0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9298    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5012    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6434   -2.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162   -1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9298   -2.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162   -1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -2.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -0.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -2.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
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 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

HMDB0037415
     RDKit          3D
Isomargaritene
 74 78  0  0  0  0  0  0  0  0999 V2000
   11.4072   -0.2954    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7218    0.6160    0.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3581    0.7110    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8488    1.6827   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4691    1.7895   -0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5899    0.9370   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594    0.9816   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5572    1.9377   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1608    2.0074   -1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6633    2.9002   -1.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766    1.0698   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182    1.0612   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368    1.9664   -1.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014    0.0952   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2658    0.1926   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6382   -1.2209   -2.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0410   -1.3741   -2.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622   -1.9492   -1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0694   -0.9879    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4334   -0.6232    0.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9656   -1.0033    1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0460   -1.8580    1.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0580   -1.2025    0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0714   -2.2194    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7539   -0.2251    1.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2319    0.8637    0.8303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8181    0.2234    2.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1719    1.5487    2.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3821    0.2360    2.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1382    1.3915    1.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688   -0.8212    0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336   -1.8132    1.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -0.8017    0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    0.1339    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3574    0.1119    0.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4956   -0.1639    0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8245   -0.8210    2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3139    0.1739    1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8440   -1.0729    0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4816    2.3821   -1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1309    2.6834   -1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4700   -1.8840   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5731   -3.2044    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6254   -0.7493    2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
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 24 15  1  0
 34 26  1  0
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 33 68  1  0
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 35 70  1  0
 37 71  1  0
 38 72  1  0
 41 73  1  0
 42 74  1  0
M  END


  Mrv0541 02241218092D          

 42 46  0  0  0  0            999 V2000
    2.4998   -1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9298   -1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -0.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7861   -0.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2162   -1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -0.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6448   -1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6448   -1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -2.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162   -1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -2.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -0.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -2.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 27  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037415

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(C3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O14/c1-10-20(32)23(35)25(37)28(39-10)42-27-24(36)21(33)17(9-29)41-26(27)19-14(31)8-16-18(22(19)34)13(30)7-15(40-16)11-3-5-12(38-2)6-4-11/h3-8,10,17,20-21,23-29,31-37H,9H2,1-2H3

> <INCHI_KEY>
JIKPWRRUSIBFLE-UHFFFAOYSA-N

> <FORMULA>
C28H32O14

> <MOLECULAR_WEIGHT>
592.5453

> <EXACT_MASS>
592.179205732

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
59.21605591530775

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
-0.628663394333332

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.896096728858526

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.19788719142355

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9791928464140778

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999997

> <JCHEM_REFRACTIVITY>
141.38410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037415
     RDKit          3D
Isomargaritene
 74 78  0  0  0  0  0  0  0  0999 V2000
   11.4072   -0.2954    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7218    0.6160    0.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3581    0.7110    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8488    1.6827   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4691    1.7895   -0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5899    0.9370   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594    0.9816   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5572    1.9377   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1608    2.0074   -1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6633    2.9002   -1.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766    1.0698   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182    1.0612   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368    1.9664   -1.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014    0.0952   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2658    0.1926   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792    0.7664   -1.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3257    0.2250   -2.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5665    1.0989   -2.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008    2.3783   -2.9538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6382   -1.2209   -2.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0410   -1.3741   -2.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622   -1.9492   -1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7820   -2.4489   -1.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694   -0.9879    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4334   -0.6232    0.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9656   -1.0033    1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0460   -1.8580    1.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0580   -1.2025    0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0714   -2.2194    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7539   -0.2251    1.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2319    0.8637    0.8303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8181    0.2234    2.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1719    1.5487    2.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3821    0.2360    2.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1382    1.3915    1.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688   -0.8212    0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336   -1.8132    1.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -0.8017    0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    0.1339    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3574    0.1119    0.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1281   -0.0331    0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4956   -0.1639    0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8245   -0.8210    2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3139    0.1739    1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8440   -1.0729    0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4816    2.3821   -1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0796    2.5719   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1309    2.6834   -1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186    2.7257   -1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728    1.0103    0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084    0.3467   -3.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886    1.2939   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2527    0.6804   -3.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7712    2.6651   -3.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218   -1.7993   -3.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2968   -2.2997   -2.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791   -2.8519   -0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8601   -2.9097   -2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123   -1.5033    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480   -1.5168    2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7193   -0.6104   -0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4700   -1.8840   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8934   -2.2746    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5731   -3.2044    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6254   -0.7493    2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9201    0.7958   -0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9549   -0.3875    3.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6140    2.0176    2.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7691    0.3104    3.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094    2.0689    2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676   -2.5045    1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825   -1.5343    1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4929   -0.7522    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8705   -0.9354    1.5744 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 14 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
  6 41  1  0
 41 42  2  0
 42  3  1  0
 40  7  1  0
 39 11  1  0
 24 15  1  0
 34 26  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  5 47  1  0
  8 48  1  0
 13 49  1  0
 15 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 26 60  1  0
 28 61  1  0
 29 62  1  0
 29 63  1  0
 29 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  0
 37 71  1  0
 38 72  1  0
 41 73  1  0
 42 74  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.666  -1.928   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.666  -3.468   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.001  -4.238   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.336  -3.468   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.336  -1.928   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.001  -1.158   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.999   2.692   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.999   1.152   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.334   0.382   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.334  -1.158   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.999  -1.928   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.667   2.692   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.667   1.152   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.665   0.382   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.665  -1.158   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.667  -1.928   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.002  -1.158   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.002   0.382   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.334   1.152   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.334   2.692   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.669  -1.158   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.669   0.382   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.004   1.152   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -7.336   0.382   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -7.336   3.465   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.004   2.692   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.669   3.465   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.669   5.005   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.004   5.775   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.334  -1.928   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.668  -4.238   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.003  -3.468   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.004  -1.928   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.336  -1.158   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -8.670  -1.928   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.670  -3.468   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.336  -4.238   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.004  -3.468   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.669  -4.238   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -10.003  -1.158   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -10.003  -4.238   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -7.336  -5.775   0.000  0.00  0.00           O+0
CONECT    1    2    6   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   31                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    8                                                            
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    1    9   11                                                  
CONECT   11   10   15                                                       
CONECT   12   13                                                            
CONECT   13   12   14   18                                                  
CONECT   14    8   13   15                                                  
CONECT   15   11   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   30                                                  
CONECT   18   13   17   19                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   27                                                       
CONECT   21   22   33                                                       
CONECT   22   19   21   23                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23                                                            
CONECT   25   26                                                            
CONECT   26   23   25   27                                                  
CONECT   27   20   26   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   17                                                            
CONECT   31    4   32                                                       
CONECT   32   31                                                            
CONECT   33   21   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   42                                                  
CONECT   38   33   37   39                                                  
CONECT   39   38                                                            
CONECT   40   35                                                            
CONECT   41   36                                                            
CONECT   42   37                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0037415
HETATM    1  C1  UNL     1      11.407  -0.295   1.288  1.00  0.00           C  
HETATM    2  O1  UNL     1      10.722   0.616   0.499  1.00  0.00           O  
HETATM    3  C2  UNL     1       9.358   0.711   0.304  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.849   1.683  -0.515  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.469   1.789  -0.720  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.590   0.937  -0.118  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.159   0.982  -0.274  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.557   1.938  -1.049  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.161   2.007  -1.221  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.663   2.900  -1.939  1.00  0.00           O  
HETATM   11  C9  UNL     1       2.377   1.070  -0.579  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.018   1.061  -0.692  1.00  0.00           C  
HETATM   13  O3  UNL     1       0.337   1.966  -1.435  1.00  0.00           O  
HETATM   14  C11 UNL     1       0.201   0.095  -0.034  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.266   0.193  -0.217  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.479   0.766  -1.434  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.326   0.225  -2.324  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.567   1.099  -2.489  1.00  0.00           C  
HETATM   19  O5  UNL     1      -3.201   2.378  -2.954  1.00  0.00           O  
HETATM   20  C15 UNL     1      -2.638  -1.221  -2.235  1.00  0.00           C  
HETATM   21  O6  UNL     1      -4.041  -1.374  -2.213  1.00  0.00           O  
HETATM   22  C16 UNL     1      -2.062  -1.949  -1.058  1.00  0.00           C  
HETATM   23  O7  UNL     1      -0.782  -2.449  -1.338  1.00  0.00           O  
HETATM   24  C17 UNL     1      -2.069  -0.988   0.111  1.00  0.00           C  
HETATM   25  O8  UNL     1      -3.433  -0.623   0.255  1.00  0.00           O  
HETATM   26  C18 UNL     1      -3.966  -1.003   1.460  1.00  0.00           C  
HETATM   27  O9  UNL     1      -5.046  -1.858   1.316  1.00  0.00           O  
HETATM   28  C19 UNL     1      -6.058  -1.202   0.639  1.00  0.00           C  
HETATM   29  C20 UNL     1      -7.071  -2.219   0.140  1.00  0.00           C  
HETATM   30  C21 UNL     1      -6.754  -0.225   1.572  1.00  0.00           C  
HETATM   31  O10 UNL     1      -7.232   0.864   0.830  1.00  0.00           O  
HETATM   32  C22 UNL     1      -5.818   0.223   2.657  1.00  0.00           C  
HETATM   33  O11 UNL     1      -6.172   1.549   2.973  1.00  0.00           O  
HETATM   34  C23 UNL     1      -4.382   0.236   2.218  1.00  0.00           C  
HETATM   35  O12 UNL     1      -4.138   1.391   1.496  1.00  0.00           O  
HETATM   36  C24 UNL     1       0.869  -0.821   0.719  1.00  0.00           C  
HETATM   37  O13 UNL     1       0.234  -1.813   1.419  1.00  0.00           O  
HETATM   38  C25 UNL     1       2.263  -0.802   0.827  1.00  0.00           C  
HETATM   39  C26 UNL     1       3.040   0.134   0.187  1.00  0.00           C  
HETATM   40  O14 UNL     1       4.357   0.112   0.316  1.00  0.00           O  
HETATM   41  C27 UNL     1       7.128  -0.033   0.702  1.00  0.00           C  
HETATM   42  C28 UNL     1       8.496  -0.164   0.926  1.00  0.00           C  
HETATM   43  H1  UNL     1      10.825  -0.821   2.048  1.00  0.00           H  
HETATM   44  H2  UNL     1      12.314   0.174   1.777  1.00  0.00           H  
HETATM   45  H3  UNL     1      11.844  -1.073   0.594  1.00  0.00           H  
HETATM   46  H4  UNL     1       9.482   2.382  -1.016  1.00  0.00           H  
HETATM   47  H5  UNL     1       7.080   2.572  -1.375  1.00  0.00           H  
HETATM   48  H6  UNL     1       5.131   2.683  -1.563  1.00  0.00           H  
HETATM   49  H7  UNL     1       0.519   2.726  -1.991  1.00  0.00           H  
HETATM   50  H8  UNL     1      -1.573   1.010   0.538  1.00  0.00           H  
HETATM   51  H9  UNL     1      -1.808   0.347  -3.340  1.00  0.00           H  
HETATM   52  H10 UNL     1      -4.089   1.294  -1.533  1.00  0.00           H  
HETATM   53  H11 UNL     1      -4.253   0.680  -3.253  1.00  0.00           H  
HETATM   54  H12 UNL     1      -3.771   2.665  -3.707  1.00  0.00           H  
HETATM   55  H13 UNL     1      -2.322  -1.799  -3.141  1.00  0.00           H  
HETATM   56  H14 UNL     1      -4.297  -2.300  -2.440  1.00  0.00           H  
HETATM   57  H15 UNL     1      -2.679  -2.852  -0.849  1.00  0.00           H  
HETATM   58  H16 UNL     1      -0.860  -2.910  -2.225  1.00  0.00           H  
HETATM   59  H17 UNL     1      -1.812  -1.503   1.030  1.00  0.00           H  
HETATM   60  H18 UNL     1      -3.148  -1.517   2.024  1.00  0.00           H  
HETATM   61  H19 UNL     1      -5.719  -0.610  -0.233  1.00  0.00           H  
HETATM   62  H20 UNL     1      -7.470  -1.884  -0.819  1.00  0.00           H  
HETATM   63  H21 UNL     1      -7.893  -2.275   0.889  1.00  0.00           H  
HETATM   64  H22 UNL     1      -6.573  -3.204   0.002  1.00  0.00           H  
HETATM   65  H23 UNL     1      -7.625  -0.749   2.013  1.00  0.00           H  
HETATM   66  H24 UNL     1      -6.920   0.796  -0.125  1.00  0.00           H  
HETATM   67  H25 UNL     1      -5.955  -0.388   3.595  1.00  0.00           H  
HETATM   68  H26 UNL     1      -6.614   2.018   2.244  1.00  0.00           H  
HETATM   69  H27 UNL     1      -3.769   0.310   3.149  1.00  0.00           H  
HETATM   70  H28 UNL     1      -3.609   2.069   2.015  1.00  0.00           H  
HETATM   71  H29 UNL     1       0.668  -2.505   1.980  1.00  0.00           H  
HETATM   72  H30 UNL     1       2.782  -1.534   1.427  1.00  0.00           H  
HETATM   73  H31 UNL     1       6.493  -0.752   1.216  1.00  0.00           H  
HETATM   74  H32 UNL     1       8.871  -0.935   1.574  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3
CONECT    3    4    4   42
CONECT    4    5   46
CONECT    5    6    6   47
CONECT    6    7   41
CONECT    7    8    8   40
CONECT    8    9   48
CONECT    9   10   10   11
CONECT   11   12   12   39
CONECT   12   13   14
CONECT   13   49
CONECT   14   15   36   36
CONECT   15   16   24   50
CONECT   16   17
CONECT   17   18   20   51
CONECT   18   19   52   53
CONECT   19   54
CONECT   20   21   22   55
CONECT   21   56
CONECT   22   23   24   57
CONECT   23   58
CONECT   24   25   59
CONECT   25   26
CONECT   26   27   34   60
CONECT   27   28
CONECT   28   29   30   61
CONECT   29   62   63   64
CONECT   30   31   32   65
CONECT   31   66
CONECT   32   33   34   67
CONECT   33   68
CONECT   34   35   69
CONECT   35   70
CONECT   36   37   38
CONECT   37   71
CONECT   38   39   39   72
CONECT   39   40
CONECT   41   42   42   73
CONECT   42   74
END

HMDB0037415
     RDKit          3D
Isomargaritene
 74 78  0  0  0  0  0  0  0  0999 V2000
   11.4072   -0.2954    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7218    0.6160    0.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3581    0.7110    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8488    1.6827   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4691    1.7895   -0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5899    0.9370   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594    0.9816   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5572    1.9377   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1608    2.0074   -1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6633    2.9002   -1.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766    1.0698   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182    1.0612   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368    1.9664   -1.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014    0.0952   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2658    0.1926   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792    0.7664   -1.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3257    0.2250   -2.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5665    1.0989   -2.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008    2.3783   -2.9538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6382   -1.2209   -2.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0410   -1.3741   -2.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622   -1.9492   -1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7820   -2.4489   -1.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694   -0.9879    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4334   -0.6232    0.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9656   -1.0033    1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0460   -1.8580    1.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0580   -1.2025    0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0714   -2.2194    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7539   -0.2251    1.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2319    0.8637    0.8303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8181    0.2234    2.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1719    1.5487    2.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3821    0.2360    2.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1382    1.3915    1.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688   -0.8212    0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336   -1.8132    1.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -0.8017    0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    0.1339    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3574    0.1119    0.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1281   -0.0331    0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4956   -0.1639    0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8245   -0.8210    2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3139    0.1739    1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8440   -1.0729    0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4816    2.3821   -1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0796    2.5719   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1309    2.6834   -1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186    2.7257   -1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728    1.0103    0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084    0.3467   -3.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886    1.2939   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2527    0.6804   -3.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7712    2.6651   -3.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218   -1.7993   -3.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2968   -2.2997   -2.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791   -2.8519   -0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8601   -2.9097   -2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123   -1.5033    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480   -1.5168    2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7193   -0.6104   -0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4700   -1.8840   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8934   -2.2746    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5731   -3.2044    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6254   -0.7493    2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9201    0.7958   -0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9549   -0.3875    3.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6140    2.0176    2.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7691    0.3104    3.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094    2.0689    2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676   -2.5045    1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825   -1.5343    1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4929   -0.7522    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8705   -0.9354    1.5744 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 14 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
  6 41  1  0
 41 42  2  0
 42  3  1  0
 40  7  1  0
 39 11  1  0
 24 15  1  0
 34 26  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  5 47  1  0
  8 48  1  0
 13 49  1  0
 15 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 26 60  1  0
 28 61  1  0
 29 62  1  0
 29 63  1  0
 29 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  0
 37 71  1  0
 38 72  1  0
 41 73  1  0
 42 74  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Semiaquilinoside	HMDB

Chemical Formula

C₂₈H₃₂O₁₄

Average Molecular Weight

592.5453

Monoisotopic Molecular Weight

592.179205732

IUPAC Name

6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one

Traditional Name

6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one

CAS Registry Number

64271-11-0

SMILES

COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(C3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)=C(O)C=C2O1

InChI Identifier

InChI=1S/C28H32O14/c1-10-20(32)23(35)25(37)28(39-10)42-27-24(36)21(33)17(9-29)41-26(27)19-14(31)8-16-18(22(19)34)13(30)7-15(40-16)11-3-5-12(38-2)6-4-11/h3-8,10,17,20-21,23-29,31-37H,9H2,1-2H3

InChI Key

JIKPWRRUSIBFLE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid C-glycosides

Alternative Parents

Substituents

Flavonoid c-glycoside
4p-methoxyflavonoid-skeleton
Hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Disaccharide
Chromone
C-glycosyl compound
1-benzopyran
Benzopyran
Methoxybenzene
Anisole
Phenol ether
Phenoxy compound
Pyranone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037415)
Cytoplasm (HMDB: HMDB0037415)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037415)

Source

Exogenous

Food

Food (HMDB: HMDB0037415)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0037415)

Not Available

Nutrient (HMDB: HMDB0037415)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	218 - 220 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2954 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.85 g/L	ALOGPS
logP	0.03	ALOGPS
logP	-0.63	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	6.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	225.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	141.38 m³·mol⁻¹	ChemAxon
Polarizability	59.22 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	224.365	30932474
DeepCCS	[M-H]-	221.97	30932474
DeepCCS	[M-2H]-	255.024	30932474
DeepCCS	[M+Na]+	230.278	30932474
AllCCS	[M+H]+	235.6	32859911
AllCCS	[M+H-H2O]+	234.2	32859911
AllCCS	[M+NH4]+	236.9	32859911
AllCCS	[M+Na]+	237.3	32859911
AllCCS	[M-H]-	233.1	32859911
AllCCS	[M+Na-2H]-	235.8	32859911
AllCCS	[M+HCOO]-	238.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isomargaritene	COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(C3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)=C(O)C=C2O1	5775.5	Standard polar	33892256
Isomargaritene	COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(C3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)=C(O)C=C2O1	4929.3	Standard non polar	33892256
Isomargaritene	COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(C3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)=C(O)C=C2O1	5582.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isomargaritene,1TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)C=C1	5342.2	Semi standard non polar	33892256
Isomargaritene,1TMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)C=C1	5365.6	Semi standard non polar	33892256
Isomargaritene,1TMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)C=C1	5380.0	Semi standard non polar	33892256
Isomargaritene,1TMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)C=C1	5390.7	Semi standard non polar	33892256
Isomargaritene,1TMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)C=C1	5398.3	Semi standard non polar	33892256
Isomargaritene,1TMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)C=C1	5386.2	Semi standard non polar	33892256
Isomargaritene,1TMS,isomer #7	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	5392.0	Semi standard non polar	33892256
Isomargaritene,1TMS,isomer #8	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	5374.9	Semi standard non polar	33892256
Isomargaritene,2TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)C=C1	5228.2	Semi standard non polar	33892256
Isomargaritene,2TMS,isomer #10	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)C=C1	5258.5	Semi standard non polar	33892256
Isomargaritene,2TMS,isomer #11	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)C=C1	5230.2	Semi standard non polar	33892256
Isomargaritene,2TMS,isomer #12	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	5248.7	Semi standard non polar	33892256
Isomargaritene,2TMS,isomer #13	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	5251.0	Semi standard non polar	33892256
Isomargaritene,2TMS,isomer #14	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)C=C1	5298.1	Semi standard non polar	33892256
Isomargaritene,2TMS,isomer #15	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)C=C1	5265.0	Semi standard non polar	33892256
Isomargaritene,2TMS,isomer #16	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)C=C1	5235.1	Semi standard non polar	33892256
Isomargaritene,2TMS,isomer #17	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	5261.0	Semi standard non polar	33892256
Isomargaritene,2TMS,isomer #18	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	5238.5	Semi standard non polar	33892256
Isomargaritene,2TMS,isomer #19	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)C=C1	5272.8	Semi standard non polar	33892256
Isomargaritene,2TMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)C=C1	5216.8	Semi standard non polar	33892256
Isomargaritene,2TMS,isomer #20	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)C=C1	5243.9	Semi standard non polar	33892256
Isomargaritene,2TMS,isomer #21	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	5276.7	Semi standard non polar	33892256
Isomargaritene,2TMS,isomer #22	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	5240.0	Semi standard non polar	33892256
Isomargaritene,2TMS,isomer #23	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)C=C1	5286.0	Semi standard non polar	33892256
Isomargaritene,2TMS,isomer #24	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	5277.3	Semi standard non polar	33892256
Isomargaritene,2TMS,isomer #25	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	5268.7	Semi standard non polar	33892256
Isomargaritene,2TMS,isomer #26	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	5279.8	Semi standard non polar	33892256
Isomargaritene,2TMS,isomer #27	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	5221.8	Semi standard non polar	33892256
Isomargaritene,2TMS,isomer #28	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1	5254.0	Semi standard non polar	33892256
Isomargaritene,2TMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)C=C1	5220.7	Semi standard non polar	33892256
Isomargaritene,2TMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)C=C1	5245.5	Semi standard non polar	33892256
Isomargaritene,2TMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)C=C1	5198.6	Semi standard non polar	33892256
Isomargaritene,2TMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	5233.2	Semi standard non polar	33892256
Isomargaritene,2TMS,isomer #7	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	5266.9	Semi standard non polar	33892256
Isomargaritene,2TMS,isomer #8	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)C=C1	5261.6	Semi standard non polar	33892256
Isomargaritene,2TMS,isomer #9	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)C=C1	5258.0	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)C=C1	5061.8	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #10	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	5052.0	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #11	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	5082.5	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #12	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)C=C1	5070.7	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #13	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)C=C1	5007.6	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #14	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	5055.3	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #15	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	5083.5	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #16	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)C=C1	5074.3	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #17	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	5084.6	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #18	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	5130.1	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #19	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	5065.9	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)C=C1	5040.9	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #20	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	5051.2	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #21	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1	5101.2	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #22	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)C=C1	5146.5	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #23	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)C=C1	5133.7	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #24	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)C=C1	5075.1	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #25	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	5122.4	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #26	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	5120.3	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #27	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)C=C1	5119.4	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #28	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)C=C1	5062.2	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #29	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	5107.7	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)C=C1	5078.2	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #30	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	5102.1	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #31	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)C=C1	5126.2	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #32	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	5135.9	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #33	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	5140.8	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #34	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	5119.6	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #35	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	5076.3	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #36	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1	5119.1	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #37	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)C=C1	5183.6	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #38	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)C=C1	5137.0	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #39	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	5174.5	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)C=C1	5011.4	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #40	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	5150.6	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #41	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)C=C1	5133.9	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #42	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	5146.6	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #43	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	5141.8	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #44	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	5135.9	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #45	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	5080.4	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #46	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1	5123.3	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #47	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)C=C1	5141.9	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #48	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	5154.0	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #49	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	5140.7	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	5059.8	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #50	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	5143.8	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #51	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	5086.5	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #52	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1	5123.8	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #53	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	5183.5	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #54	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	5150.6	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #55	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1	5159.2	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #56	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1	5142.0	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	5098.7	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #7	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)C=C1	5081.9	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #8	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)C=C1	5070.2	Semi standard non polar	33892256
Isomargaritene,3TMS,isomer #9	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)C=C1	4999.7	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)C=C1	4921.7	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #10	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)C=C1	4883.2	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #11	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	4885.3	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #12	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	4955.7	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #13	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	4855.3	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #14	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	4859.7	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #15	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1	4906.0	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #16	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)C=C1	4925.4	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #17	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)C=C1	4855.9	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #18	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	4893.3	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #19	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	4937.1	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)C=C1	4916.6	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #20	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)C=C1	4870.2	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #21	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	4870.5	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #22	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	4930.2	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #23	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	4852.0	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #24	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	4858.8	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #25	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1	4886.4	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #26	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)C=C1	4881.0	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #27	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	4883.7	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #28	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	4937.2	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #29	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	4865.2	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)C=C1	4831.4	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #30	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	4873.6	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #31	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1	4897.0	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #32	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	4903.1	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #33	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	4919.8	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #34	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1	4932.9	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #35	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1	4902.6	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #36	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)C=C1	4983.1	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #37	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)C=C1	4920.1	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #38	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	4954.8	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #39	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	4968.3	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	4872.0	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #40	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)C=C1	4927.1	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #41	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	4943.5	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #42	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	4967.8	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #43	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	4911.3	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #44	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	4885.9	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #45	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1	4923.3	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #46	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)C=C1	4922.1	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #47	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	4936.9	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #48	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	4951.9	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #49	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	4901.9	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	4926.8	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #50	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	4873.4	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #51	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1	4907.0	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #52	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	4948.3	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #53	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	4934.6	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #54	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1	4947.3	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #55	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1	4918.2	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #56	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)C=C1	4964.1	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #57	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	4993.1	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #58	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	4999.3	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #59	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	4966.9	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)C=C1	4903.7	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #60	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	4921.1	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #61	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1	4962.6	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #62	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	4956.2	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #63	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	4921.7	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #64	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1	4935.7	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #65	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1	4918.6	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #66	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	4970.1	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #67	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	4935.9	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #68	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1	4952.3	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #69	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1	4933.2	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #7	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)C=C1	4824.7	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #70	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1	4974.9	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #8	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	4863.0	Semi standard non polar	33892256
Isomargaritene,4TMS,isomer #9	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	4915.7	Semi standard non polar	33892256
Isomargaritene,1TBDMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)C=C1	5561.7	Semi standard non polar	33892256
Isomargaritene,1TBDMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)C=C1	5565.5	Semi standard non polar	33892256
Isomargaritene,1TBDMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)C=C1	5611.5	Semi standard non polar	33892256
Isomargaritene,1TBDMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)C=C1	5615.1	Semi standard non polar	33892256
Isomargaritene,1TBDMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(O)C=C3O2)C=C1	5635.2	Semi standard non polar	33892256
Isomargaritene,1TBDMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(O)C=C3O2)C=C1	5617.3	Semi standard non polar	33892256
Isomargaritene,1TBDMS,isomer #7	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)C=C1	5617.1	Semi standard non polar	33892256
Isomargaritene,1TBDMS,isomer #8	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	5569.0	Semi standard non polar	33892256
Isomargaritene,2TBDMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)C=C1	5612.4	Semi standard non polar	33892256
Isomargaritene,2TBDMS,isomer #10	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(O)C=C3O2)C=C1	5658.7	Semi standard non polar	33892256
Isomargaritene,2TBDMS,isomer #11	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(O)C=C3O2)C=C1	5614.2	Semi standard non polar	33892256
Isomargaritene,2TBDMS,isomer #12	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)C=C1	5625.2	Semi standard non polar	33892256
Isomargaritene,2TBDMS,isomer #13	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	5641.4	Semi standard non polar	33892256
Isomargaritene,2TBDMS,isomer #14	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)C=C1	5676.7	Semi standard non polar	33892256
Isomargaritene,2TBDMS,isomer #15	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(O)C=C3O2)C=C1	5672.0	Semi standard non polar	33892256
Isomargaritene,2TBDMS,isomer #16	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(O)C=C3O2)C=C1	5629.0	Semi standard non polar	33892256
Isomargaritene,2TBDMS,isomer #17	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)C=C1	5633.2	Semi standard non polar	33892256
Isomargaritene,2TBDMS,isomer #18	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	5640.3	Semi standard non polar	33892256
Isomargaritene,2TBDMS,isomer #19	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(O)C=C3O2)C=C1	5674.4	Semi standard non polar	33892256
Isomargaritene,2TBDMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)C=C1	5613.2	Semi standard non polar	33892256
Isomargaritene,2TBDMS,isomer #20	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(O)C=C3O2)C=C1	5635.7	Semi standard non polar	33892256
Isomargaritene,2TBDMS,isomer #21	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)C=C1	5637.3	Semi standard non polar	33892256
Isomargaritene,2TBDMS,isomer #22	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	5640.8	Semi standard non polar	33892256
Isomargaritene,2TBDMS,isomer #23	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=C(O)C=C3O2)C=C1	5672.7	Semi standard non polar	33892256
Isomargaritene,2TBDMS,isomer #24	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)C=C1	5667.3	Semi standard non polar	33892256
Isomargaritene,2TBDMS,isomer #25	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	5673.9	Semi standard non polar	33892256
Isomargaritene,2TBDMS,isomer #26	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)C=C1	5652.2	Semi standard non polar	33892256
Isomargaritene,2TBDMS,isomer #27	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	5634.4	Semi standard non polar	33892256
Isomargaritene,2TBDMS,isomer #28	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	5635.6	Semi standard non polar	33892256
Isomargaritene,2TBDMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)C=C1	5614.2	Semi standard non polar	33892256
Isomargaritene,2TBDMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(O)C=C3O2)C=C1	5650.8	Semi standard non polar	33892256
Isomargaritene,2TBDMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(O)C=C3O2)C=C1	5610.0	Semi standard non polar	33892256
Isomargaritene,2TBDMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)C=C1	5611.1	Semi standard non polar	33892256
Isomargaritene,2TBDMS,isomer #7	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	5669.7	Semi standard non polar	33892256
Isomargaritene,2TBDMS,isomer #8	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)C=C1	5651.0	Semi standard non polar	33892256
Isomargaritene,2TBDMS,isomer #9	COC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C(O)C=C3O2)C=C1	5645.8	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 - Isomargaritene GC-MS (Non-derivatized) - 70eV, Positive	splash10-00gi-6323390000-f054128eec4450907b75	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomargaritene GC-MS ("Isomargaritene,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomargaritene GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomargaritene GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomargaritene GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomargaritene GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomargaritene GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomargaritene GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomargaritene GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomargaritene GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomargaritene GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomargaritene GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomargaritene GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomargaritene GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomargaritene GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomargaritene GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomargaritene GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomargaritene GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomargaritene GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomargaritene GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomargaritene GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomargaritene GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomargaritene GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomargaritene GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomargaritene GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	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 - Isomargaritene 10V, Positive-QTOF	splash10-004m-0100970000-7735a33acb7361c92291	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomargaritene 20V, Positive-QTOF	splash10-004j-0200900000-60a80ba4c3602cbddff8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomargaritene 40V, Positive-QTOF	splash10-03di-2229500000-3f43cc0ce6327918f33b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomargaritene 10V, Negative-QTOF	splash10-0006-1210590000-33c4ef431f9b77de2bc5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomargaritene 20V, Negative-QTOF	splash10-0092-4513930000-7be522a552cb1181e0c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomargaritene 40V, Negative-QTOF	splash10-08fs-8917600000-358b8d5e6a8fcdfc53b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomargaritene 10V, Positive-QTOF	splash10-0006-0000090000-7cd1422e316abe7811f4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomargaritene 20V, Positive-QTOF	splash10-0006-0000090000-89bfe2d5a21458e6c65f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomargaritene 40V, Positive-QTOF	splash10-0udi-0000190000-11c089792b7c599dd68f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomargaritene 10V, Negative-QTOF	splash10-0006-0000090000-a8e752697181843495ff	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomargaritene 20V, Negative-QTOF	splash10-004i-0000090000-239165e1f5488011eb3d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomargaritene 40V, Negative-QTOF	splash10-06r6-0220190000-67fd2f91bc1e2c9fabea	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB016462

KNApSAcK ID

C00006271

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74977542

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1860701

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 Isomargaritene (HMDB0037415)

MOL for HMDB0037415 (Isomargaritene)

3D MOL for HMDB0037415 (Isomargaritene)

3D SDF for HMDB0037415 (Isomargaritene)

3D-SDF for HMDB0037415 (Isomargaritene)

PDB for HMDB0037415 (Isomargaritene)

3D PDB for HMDB0037415 (Isomargaritene)

SMILES for HMDB0037415 (Isomargaritene)

INCHI for HMDB0037415 (Isomargaritene)

Structure for HMDB0037415 (Isomargaritene)

3D Structure for HMDB0037415 (Isomargaritene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra