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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:47:31 UTC

Update Date

2022-03-07 02:55:23 UTC

HMDB ID

HMDB0037540

Secondary Accession Numbers

HMDB37540

Metabolite Identification

Common Name

Margaritene

Description

Margaritene belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone. Margaritene has been detected, but not quantified in, fruits. This could make margaritene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Margaritene.

Structure

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


  Mrv0541 05061309502D          

 42 46  0  0  0  0            999 V2000
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158    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
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 10  1  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
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 13  7  2  0  0  0  0
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 16 11  1  0  0  0  0
 17  9  1  0  0  0  0
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 41 17  1  0  0  0  0
 41 26  1  0  0  0  0
 42 27  1  0  0  0  0
 42 28  1  0  0  0  0
M  END

HMDB0037540
     RDKit          3D
Margaritene
 74 78  0  0  0  0  0  0  0  0999 V2000
    0.9210    5.4261    3.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858    4.4824    4.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314    3.2514    3.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9907    2.3412    4.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    1.1052    3.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548    0.7424    2.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258   -0.5488    1.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590   -1.3069    1.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866   -2.5079    1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122   -3.2074    1.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371   -2.9668    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269   -4.1898   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922   -4.8887   -0.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9315   -3.9163   -1.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0331    3.3288   -1.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4663    4.5832   -3.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2400    0.4106   -3.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1833    2.9066    2.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8811    6.1723    4.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    2.5869    4.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33 67  1  0
 34 68  1  0
 35 69  1  0
 36 70  1  0
 37 71  1  0
 38 72  1  0
 41 73  1  0
 42 74  1  0
M  END


  Mrv0541 05061309502D          

 42 46  0  0  0  0            999 V2000
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    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 10  1  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  8  2  0  0  0  0
 16 11  1  0  0  0  0
 17  9  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 14  2  0  0  0  0
 20 10  1  0  0  0  0
 21 17  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 18  2  0  0  0  0
 25 19  1  0  0  0  0
 26 19  1  0  0  0  0
 27 23  1  0  0  0  0
 27 26  1  0  0  0  0
 28 24  1  0  0  0  0
 29  9  1  0  0  0  0
 30 13  1  0  0  0  0
 31 14  1  0  0  0  0
 32 15  2  0  0  0  0
 33 20  1  0  0  0  0
 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  2  1  0  0  0  0
 38 12  1  0  0  0  0
 39 10  1  0  0  0  0
 39 28  1  0  0  0  0
 40 16  1  0  0  0  0
 40 25  1  0  0  0  0
 41 17  1  0  0  0  0
 41 26  1  0  0  0  0
 42 27  1  0  0  0  0
 42 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037540

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(C1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)=C(O)C=C2O

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

> <INCHI_KEY>
AOXGLIJSZLOQNZ-UHFFFAOYSA-N

> <FORMULA>
C28H32O14

> <MOLECULAR_WEIGHT>
592.5453

> <EXACT_MASS>
592.179205732

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
57.82397980583353

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[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>
-0.01

> <JCHEM_LOGP>
-0.628663394333332

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.263945458525907

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.200025864024624

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979192848735906

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999992

> <JCHEM_REFRACTIVITY>
141.38409999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[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

$$$$

HMDB0037540
     RDKit          3D
Margaritene
 74 78  0  0  0  0  0  0  0  0999 V2000
    0.9210    5.4261    3.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858    4.4824    4.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314    3.2514    3.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9907    2.3412    4.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    1.1052    3.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548    0.7424    2.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258   -0.5488    1.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590   -1.3069    1.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866   -2.5079    1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122   -3.2074    1.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371   -2.9668    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269   -4.1898   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922   -4.8887   -0.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -4.6367   -1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9315   -3.9163   -1.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0109   -4.3931   -2.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7666   -2.6871   -0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899   -2.0022   -0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049   -2.9557   -0.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366   -3.3556    0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2152   -4.4785    1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835   -5.5618    0.1944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3663   -2.2367    1.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5511   -2.4286    2.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799   -0.8501    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202   -0.3913    1.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020   -0.7210   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8662   -0.1702   -1.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593    1.0616   -1.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    2.0711   -1.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331    3.3288   -1.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1887    4.2844   -1.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2177    3.3712   -2.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663    4.5832   -3.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937    2.2768   -3.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520    2.3552   -4.9325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953    0.9440   -3.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400    0.4106   -3.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010   -2.1980    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5529   -1.0348    0.8100 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.6689    2.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833    2.9066    2.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660    4.9437    3.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    5.9458    3.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811    6.1723    4.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    2.5869    4.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672    0.4146    3.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3141   -0.9461    2.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4003   -5.7751   -0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2096   -5.5818   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662   -4.0057   -2.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940   -1.9621   -2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358   -3.8239    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2536   -4.0772    1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198   -4.8245    2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260   -6.2978    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573   -2.3356    2.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281   -1.6318    2.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8716   -0.2140    1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2422   -0.9161    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310    0.0342   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360    1.3327   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829    3.7520   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3973    4.5898   -2.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0816    5.1953   -1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0973    3.7572   -1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444    3.3531   -2.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672    5.3544   -2.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331    2.3938   -4.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784    3.3037   -5.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2406    0.2279   -3.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025    0.9955   -3.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6193    1.4599    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051    3.6020    2.3516 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  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 17 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
 27 18  1  0
 37 29  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
 14 50  1  0
 16 51  1  0
 18 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 29 62  1  0
 31 63  1  0
 32 64  1  0
 32 65  1  0
 32 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  1  0
 36 70  1  0
 37 71  1  0
 38 72  1  0
 41 73  1  0
 42 74  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.671  -2.310   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      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -2.310   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       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   38                                                            
CONECT    3    5   11                                                       
CONECT    4    6   11                                                       
CONECT    5    3   12                                                       
CONECT    6    4   12                                                       
CONECT    7   13   14                                                       
CONECT    8   15   16                                                       
CONECT    9   17   29                                                       
CONECT   10    1   20   39                                                  
CONECT   11    3    4   16                                                  
CONECT   12    5    6   38                                                  
CONECT   13    7   18   30                                                  
CONECT   14    7   19   31                                                  
CONECT   15    8   18   32                                                  
CONECT   16    8   11   40                                                  
CONECT   17    9   21   41                                                  
CONECT   18   13   15   25                                                  
CONECT   19   14   25   26                                                  
CONECT   20   10   22   33                                                  
CONECT   21   17   23   34                                                  
CONECT   22   20   24   35                                                  
CONECT   23   21   27   36                                                  
CONECT   24   22   28   37                                                  
CONECT   25   18   19   40                                                  
CONECT   26   19   27   41                                                  
CONECT   27   23   26   42                                                  
CONECT   28   24   39   42                                                  
CONECT   29    9                                                            
CONECT   30   13                                                            
CONECT   31   14                                                            
CONECT   32   15                                                            
CONECT   33   20                                                            
CONECT   34   21                                                            
CONECT   35   22                                                            
CONECT   36   23                                                            
CONECT   37   24                                                            
CONECT   38    2   12                                                       
CONECT   39   10   28                                                       
CONECT   40   16   25                                                       
CONECT   41   17   26                                                       
CONECT   42   27   28                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0037540
HETATM    1  C1  UNL     1       0.921   5.426   3.968  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.886   4.482   4.303  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.031   3.251   3.681  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.991   2.341   4.030  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.100   1.105   3.371  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.255   0.742   2.344  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.426  -0.549   1.646  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.559  -1.307   1.860  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.787  -2.508   1.244  1.00  0.00           C  
HETATM   10  O2  UNL     1       4.812  -3.207   1.430  1.00  0.00           O  
HETATM   11  C9  UNL     1       2.837  -2.967   0.379  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.027  -4.190  -0.278  1.00  0.00           C  
HETATM   13  O3  UNL     1       4.192  -4.889  -0.009  1.00  0.00           O  
HETATM   14  C11 UNL     1       2.065  -4.637  -1.147  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.932  -3.916  -1.382  1.00  0.00           C  
HETATM   16  O4  UNL     1      -0.011  -4.393  -2.260  1.00  0.00           O  
HETATM   17  C13 UNL     1       0.767  -2.687  -0.705  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.490  -2.002  -0.982  1.00  0.00           C  
HETATM   19  O5  UNL     1      -1.505  -2.956  -0.622  1.00  0.00           O  
HETATM   20  C15 UNL     1      -1.237  -3.356   0.667  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.215  -4.479   1.039  1.00  0.00           C  
HETATM   22  O6  UNL     1      -2.084  -5.562   0.194  1.00  0.00           O  
HETATM   23  C17 UNL     1      -1.366  -2.237   1.622  1.00  0.00           C  
HETATM   24  O7  UNL     1      -2.551  -2.429   2.374  1.00  0.00           O  
HETATM   25  C18 UNL     1      -1.380  -0.850   1.046  1.00  0.00           C  
HETATM   26  O8  UNL     1      -2.720  -0.391   1.082  1.00  0.00           O  
HETATM   27  C19 UNL     1      -0.802  -0.721  -0.322  1.00  0.00           C  
HETATM   28  O9  UNL     1      -1.866  -0.170  -1.119  1.00  0.00           O  
HETATM   29  C20 UNL     1      -1.559   1.062  -1.629  1.00  0.00           C  
HETATM   30  O10 UNL     1      -2.400   2.071  -1.205  1.00  0.00           O  
HETATM   31  C21 UNL     1      -2.033   3.329  -1.601  1.00  0.00           C  
HETATM   32  C22 UNL     1      -3.189   4.284  -1.740  1.00  0.00           C  
HETATM   33  C23 UNL     1      -1.218   3.371  -2.853  1.00  0.00           C  
HETATM   34  O11 UNL     1      -1.466   4.583  -3.496  1.00  0.00           O  
HETATM   35  C24 UNL     1      -1.594   2.277  -3.828  1.00  0.00           C  
HETATM   36  O12 UNL     1      -0.752   2.355  -4.933  1.00  0.00           O  
HETATM   37  C25 UNL     1      -1.495   0.944  -3.136  1.00  0.00           C  
HETATM   38  O13 UNL     1      -0.240   0.411  -3.451  1.00  0.00           O  
HETATM   39  C26 UNL     1       1.701  -2.198   0.171  1.00  0.00           C  
HETATM   40  O14 UNL     1       1.553  -1.035   0.810  1.00  0.00           O  
HETATM   41  C27 UNL     1       1.300   1.669   2.008  1.00  0.00           C  
HETATM   42  C28 UNL     1       1.183   2.907   2.661  1.00  0.00           C  
HETATM   43  H1  UNL     1      -0.066   4.944   3.819  1.00  0.00           H  
HETATM   44  H2  UNL     1       1.226   5.946   3.047  1.00  0.00           H  
HETATM   45  H3  UNL     1       0.881   6.172   4.807  1.00  0.00           H  
HETATM   46  H4  UNL     1       3.674   2.587   4.831  1.00  0.00           H  
HETATM   47  H5  UNL     1       3.867   0.415   3.691  1.00  0.00           H  
HETATM   48  H6  UNL     1       4.314  -0.946   2.533  1.00  0.00           H  
HETATM   49  H7  UNL     1       4.400  -5.775  -0.442  1.00  0.00           H  
HETATM   50  H8  UNL     1       2.210  -5.582  -1.656  1.00  0.00           H  
HETATM   51  H9  UNL     1      -0.866  -4.006  -2.549  1.00  0.00           H  
HETATM   52  H10 UNL     1      -0.594  -1.962  -2.108  1.00  0.00           H  
HETATM   53  H11 UNL     1      -0.236  -3.824   0.781  1.00  0.00           H  
HETATM   54  H12 UNL     1      -3.254  -4.077   1.033  1.00  0.00           H  
HETATM   55  H13 UNL     1      -2.020  -4.824   2.074  1.00  0.00           H  
HETATM   56  H14 UNL     1      -1.626  -6.298   0.636  1.00  0.00           H  
HETATM   57  H15 UNL     1      -0.557  -2.336   2.410  1.00  0.00           H  
HETATM   58  H16 UNL     1      -2.728  -1.632   2.939  1.00  0.00           H  
HETATM   59  H17 UNL     1      -0.872  -0.214   1.793  1.00  0.00           H  
HETATM   60  H18 UNL     1      -3.242  -0.916   0.427  1.00  0.00           H  
HETATM   61  H19 UNL     1      -0.031   0.034  -0.359  1.00  0.00           H  
HETATM   62  H20 UNL     1      -0.536   1.333  -1.290  1.00  0.00           H  
HETATM   63  H21 UNL     1      -1.383   3.752  -0.778  1.00  0.00           H  
HETATM   64  H22 UNL     1      -3.397   4.590  -2.771  1.00  0.00           H  
HETATM   65  H23 UNL     1      -3.082   5.195  -1.106  1.00  0.00           H  
HETATM   66  H24 UNL     1      -4.097   3.757  -1.326  1.00  0.00           H  
HETATM   67  H25 UNL     1      -0.144   3.353  -2.616  1.00  0.00           H  
HETATM   68  H26 UNL     1      -1.167   5.354  -2.987  1.00  0.00           H  
HETATM   69  H27 UNL     1      -2.633   2.394  -4.195  1.00  0.00           H  
HETATM   70  H28 UNL     1      -0.478   3.304  -5.016  1.00  0.00           H  
HETATM   71  H29 UNL     1      -2.241   0.228  -3.535  1.00  0.00           H  
HETATM   72  H30 UNL     1       0.502   0.995  -3.161  1.00  0.00           H  
HETATM   73  H31 UNL     1       0.619   1.460   1.209  1.00  0.00           H  
HETATM   74  H32 UNL     1       0.405   3.602   2.352  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   15   50
CONECT   15   16   17
CONECT   16   51
CONECT   17   18   39   39
CONECT   18   19   27   52
CONECT   19   20
CONECT   20   21   23   53
CONECT   21   22   54   55
CONECT   22   56
CONECT   23   24   25   57
CONECT   24   58
CONECT   25   26   27   59
CONECT   26   60
CONECT   27   28   61
CONECT   28   29
CONECT   29   30   37   62
CONECT   30   31
CONECT   31   32   33   63
CONECT   32   64   65   66
CONECT   33   34   35   67
CONECT   34   68
CONECT   35   36   37   69
CONECT   36   70
CONECT   37   38   71
CONECT   38   72
CONECT   39   40
CONECT   41   42   42   73
CONECT   42   74
END

HMDB0037540
     RDKit          3D
Margaritene
 74 78  0  0  0  0  0  0  0  0999 V2000
    0.9210    5.4261    3.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858    4.4824    4.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314    3.2514    3.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9907    2.3412    4.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    1.1052    3.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548    0.7424    2.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258   -0.5488    1.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590   -1.3069    1.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866   -2.5079    1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122   -3.2074    1.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371   -2.9668    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269   -4.1898   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922   -4.8887   -0.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -4.6367   -1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9315   -3.9163   -1.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0109   -4.3931   -2.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7666   -2.6871   -0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899   -2.0022   -0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049   -2.9557   -0.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366   -3.3556    0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2152   -4.4785    1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835   -5.5618    0.1944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3663   -2.2367    1.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5511   -2.4286    2.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799   -0.8501    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202   -0.3913    1.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020   -0.7210   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8662   -0.1702   -1.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593    1.0616   -1.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    2.0711   -1.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331    3.3288   -1.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1887    4.2844   -1.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2177    3.3712   -2.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663    4.5832   -3.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937    2.2768   -3.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520    2.3552   -4.9325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953    0.9440   -3.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400    0.4106   -3.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010   -2.1980    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5529   -1.0348    0.8100 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.6689    2.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833    2.9066    2.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660    4.9437    3.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    5.9458    3.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811    6.1723    4.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    2.5869    4.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672    0.4146    3.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3141   -0.9461    2.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4003   -5.7751   -0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2096   -5.5818   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662   -4.0057   -2.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940   -1.9621   -2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358   -3.8239    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2536   -4.0772    1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198   -4.8245    2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260   -6.2978    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573   -2.3356    2.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281   -1.6318    2.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8716   -0.2140    1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2422   -0.9161    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310    0.0342   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360    1.3327   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829    3.7520   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3973    4.5898   -2.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0816    5.1953   -1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0973    3.7572   -1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444    3.3531   -2.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672    5.3544   -2.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331    2.3938   -4.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784    3.3037   -5.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2406    0.2279   -3.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025    0.9955   -3.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6193    1.4599    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051    3.6020    2.3516 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  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 17 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
 27 18  1  0
 37 29  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
 14 50  1  0
 16 51  1  0
 18 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 29 62  1  0
 31 63  1  0
 32 64  1  0
 32 65  1  0
 32 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  1  0
 36 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

Not Available

Chemical Formula

C₂₈H₃₂O₁₄

Average Molecular Weight

592.5453

Monoisotopic Molecular Weight

592.179205732

IUPAC Name

8-[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

8-[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

64271-10-9

SMILES

COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(C1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)=C(O)C=C2O

InChI Identifier

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

InChI Key

AOXGLIJSZLOQNZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 8-C-glycosides

Alternative Parents

Substituents

Flavonoid-8-c-glycoside
4p-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavone
7-hydroxyflavonoid
5-hydroxyflavonoid
Phenolic glycoside
C-glycosyl compound
Chromone
Disaccharide
O-glycosyl compound
Glycosyl compound
Benzopyran
1-benzopyran
Anisole
Methoxybenzene
Phenoxy compound
Phenol ether
Alkyl aryl ether
Pyranone
1-hydroxy-2-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: HMDB0037540)
Cytoplasm (HMDB: HMDB0037540)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037540)

Source

Exogenous

Food

Food (HMDB: HMDB0037540)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0037540)

Not Available

Nutrient (HMDB: HMDB0037540)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	192 - 193 °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	2.86 g/L	ALOGPS
logP	-0.01	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	57.82 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
DarkChem	[M+H]+	232.046	31661259
DarkChem	[M-H]-	225.947	31661259
DeepCCS	[M+H]+	224.697	30932474
DeepCCS	[M-H]-	222.302	30932474
DeepCCS	[M-2H]-	255.503	30932474
DeepCCS	[M+Na]+	230.61	30932474
AllCCS	[M+H]+	235.5	32859911
AllCCS	[M+H-H2O]+	234.0	32859911
AllCCS	[M+NH4]+	236.8	32859911
AllCCS	[M+Na]+	237.2	32859911
AllCCS	[M-H]-	234.0	32859911
AllCCS	[M+Na-2H]-	236.6	32859911
AllCCS	[M+HCOO]-	239.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Margaritene	COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(C1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)=C(O)C=C2O	5740.6	Standard polar	33892256
Margaritene	COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(C1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)=C(O)C=C2O	4964.0	Standard non polar	33892256
Margaritene	COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(C1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)=C(O)C=C2O	5544.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Margaritene,1TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)=C3O2)C=C1	5380.5	Semi standard non polar	33892256
Margaritene,1TMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)=C3O2)C=C1	5392.7	Semi standard non polar	33892256
Margaritene,1TMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C3O2)C=C1	5401.9	Semi standard non polar	33892256
Margaritene,1TMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1	5411.9	Semi standard non polar	33892256
Margaritene,1TMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1	5399.9	Semi standard non polar	33892256
Margaritene,1TMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1	5401.2	Semi standard non polar	33892256
Margaritene,1TMS,isomer #7	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)=C3O2)C=C1	5398.4	Semi standard non polar	33892256
Margaritene,1TMS,isomer #8	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)=C3O2)C=C1	5410.0	Semi standard non polar	33892256
Margaritene,2TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)=C3O2)C=C1	5289.5	Semi standard non polar	33892256
Margaritene,2TMS,isomer #10	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C3O2)C=C1	5309.2	Semi standard non polar	33892256
Margaritene,2TMS,isomer #11	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1	5282.0	Semi standard non polar	33892256
Margaritene,2TMS,isomer #12	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1	5251.0	Semi standard non polar	33892256
Margaritene,2TMS,isomer #13	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1	5274.9	Semi standard non polar	33892256
Margaritene,2TMS,isomer #14	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C3O2)C=C1	5287.8	Semi standard non polar	33892256
Margaritene,2TMS,isomer #15	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C3O2)C=C1	5270.5	Semi standard non polar	33892256
Margaritene,2TMS,isomer #16	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1	5289.5	Semi standard non polar	33892256
Margaritene,2TMS,isomer #17	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1	5259.6	Semi standard non polar	33892256
Margaritene,2TMS,isomer #18	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1	5286.8	Semi standard non polar	33892256
Margaritene,2TMS,isomer #19	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1	5305.7	Semi standard non polar	33892256
Margaritene,2TMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)=C3O2)C=C1	5275.2	Semi standard non polar	33892256
Margaritene,2TMS,isomer #20	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1	5291.4	Semi standard non polar	33892256
Margaritene,2TMS,isomer #21	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)C=C1	5299.1	Semi standard non polar	33892256
Margaritene,2TMS,isomer #22	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)C=C1	5289.1	Semi standard non polar	33892256
Margaritene,2TMS,isomer #23	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1	5263.0	Semi standard non polar	33892256
Margaritene,2TMS,isomer #24	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1	5248.1	Semi standard non polar	33892256
Margaritene,2TMS,isomer #25	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1	5288.3	Semi standard non polar	33892256
Margaritene,2TMS,isomer #26	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1	5291.3	Semi standard non polar	33892256
Margaritene,2TMS,isomer #27	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1	5275.7	Semi standard non polar	33892256
Margaritene,2TMS,isomer #28	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)=C3O2)C=C1	5278.7	Semi standard non polar	33892256
Margaritene,2TMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)=C3O2)C=C1	5277.5	Semi standard non polar	33892256
Margaritene,2TMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C3O2)C=C1	5274.0	Semi standard non polar	33892256
Margaritene,2TMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1	5275.0	Semi standard non polar	33892256
Margaritene,2TMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1	5242.8	Semi standard non polar	33892256
Margaritene,2TMS,isomer #7	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1	5261.0	Semi standard non polar	33892256
Margaritene,2TMS,isomer #8	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)=C3O2)C=C1	5280.3	Semi standard non polar	33892256
Margaritene,2TMS,isomer #9	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)=C3O2)C=C1	5269.5	Semi standard non polar	33892256
Margaritene,3TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)=C3O2)C=C1	5099.4	Semi standard non polar	33892256
Margaritene,3TMS,isomer #10	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5048.5	Semi standard non polar	33892256
Margaritene,3TMS,isomer #11	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5086.9	Semi standard non polar	33892256
Margaritene,3TMS,isomer #12	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5118.0	Semi standard non polar	33892256
Margaritene,3TMS,isomer #13	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5112.5	Semi standard non polar	33892256
Margaritene,3TMS,isomer #14	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5061.1	Semi standard non polar	33892256
Margaritene,3TMS,isomer #15	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5092.1	Semi standard non polar	33892256
Margaritene,3TMS,isomer #16	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5090.4	Semi standard non polar	33892256
Margaritene,3TMS,isomer #17	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5038.4	Semi standard non polar	33892256
Margaritene,3TMS,isomer #18	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5070.4	Semi standard non polar	33892256
Margaritene,3TMS,isomer #19	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5092.9	Semi standard non polar	33892256
Margaritene,3TMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)=C3O2)C=C1	5114.6	Semi standard non polar	33892256
Margaritene,3TMS,isomer #20	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5098.8	Semi standard non polar	33892256
Margaritene,3TMS,isomer #21	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5087.2	Semi standard non polar	33892256
Margaritene,3TMS,isomer #22	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)=C3O2)C=C1	5095.2	Semi standard non polar	33892256
Margaritene,3TMS,isomer #23	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C3O2)C=C1	5145.4	Semi standard non polar	33892256
Margaritene,3TMS,isomer #24	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1	5131.9	Semi standard non polar	33892256
Margaritene,3TMS,isomer #25	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1	5065.4	Semi standard non polar	33892256
Margaritene,3TMS,isomer #26	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1	5107.6	Semi standard non polar	33892256
Margaritene,3TMS,isomer #27	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5122.8	Semi standard non polar	33892256
Margaritene,3TMS,isomer #28	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5118.3	Semi standard non polar	33892256
Margaritene,3TMS,isomer #29	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5052.6	Semi standard non polar	33892256
Margaritene,3TMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C3O2)C=C1	5094.9	Semi standard non polar	33892256
Margaritene,3TMS,isomer #30	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5091.7	Semi standard non polar	33892256
Margaritene,3TMS,isomer #31	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5148.6	Semi standard non polar	33892256
Margaritene,3TMS,isomer #32	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5108.4	Semi standard non polar	33892256
Margaritene,3TMS,isomer #33	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5129.6	Semi standard non polar	33892256
Margaritene,3TMS,isomer #34	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5101.0	Semi standard non polar	33892256
Margaritene,3TMS,isomer #35	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5113.0	Semi standard non polar	33892256
Margaritene,3TMS,isomer #36	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5106.0	Semi standard non polar	33892256
Margaritene,3TMS,isomer #37	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C3O2)C=C1	5094.0	Semi standard non polar	33892256
Margaritene,3TMS,isomer #38	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1	5132.7	Semi standard non polar	33892256
Margaritene,3TMS,isomer #39	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1	5072.7	Semi standard non polar	33892256
Margaritene,3TMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1	5123.5	Semi standard non polar	33892256
Margaritene,3TMS,isomer #40	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1	5113.0	Semi standard non polar	33892256
Margaritene,3TMS,isomer #41	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5114.4	Semi standard non polar	33892256
Margaritene,3TMS,isomer #42	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5056.1	Semi standard non polar	33892256
Margaritene,3TMS,isomer #43	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5090.2	Semi standard non polar	33892256
Margaritene,3TMS,isomer #44	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5106.7	Semi standard non polar	33892256
Margaritene,3TMS,isomer #45	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5122.4	Semi standard non polar	33892256
Margaritene,3TMS,isomer #46	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5108.8	Semi standard non polar	33892256
Margaritene,3TMS,isomer #47	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1	5143.7	Semi standard non polar	33892256
Margaritene,3TMS,isomer #48	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)C=C1	5131.6	Semi standard non polar	33892256
Margaritene,3TMS,isomer #49	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)C=C1	5141.1	Semi standard non polar	33892256
Margaritene,3TMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1	5062.4	Semi standard non polar	33892256
Margaritene,3TMS,isomer #50	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5116.6	Semi standard non polar	33892256
Margaritene,3TMS,isomer #51	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5127.7	Semi standard non polar	33892256
Margaritene,3TMS,isomer #52	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5132.9	Semi standard non polar	33892256
Margaritene,3TMS,isomer #53	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1	5066.4	Semi standard non polar	33892256
Margaritene,3TMS,isomer #54	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1	5124.7	Semi standard non polar	33892256
Margaritene,3TMS,isomer #55	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5109.3	Semi standard non polar	33892256
Margaritene,3TMS,isomer #56	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1	5110.0	Semi standard non polar	33892256
Margaritene,3TMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1	5102.8	Semi standard non polar	33892256
Margaritene,3TMS,isomer #7	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5095.8	Semi standard non polar	33892256
Margaritene,3TMS,isomer #8	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5071.2	Semi standard non polar	33892256
Margaritene,3TMS,isomer #9	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5111.4	Semi standard non polar	33892256
Margaritene,4TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=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)=C3O2)C=C1	4931.9	Semi standard non polar	33892256
Margaritene,4TMS,isomer #10	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=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)=C3O2)C=C1	4944.8	Semi standard non polar	33892256
Margaritene,4TMS,isomer #11	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=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)=C3O2)C=C1	4868.5	Semi standard non polar	33892256
Margaritene,4TMS,isomer #12	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=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)=C3O2)C=C1	4905.3	Semi standard non polar	33892256
Margaritene,4TMS,isomer #13	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=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)=C3O2)C=C1	4927.9	Semi standard non polar	33892256
Margaritene,4TMS,isomer #14	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=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)=C3O2)C=C1	4934.2	Semi standard non polar	33892256
Margaritene,4TMS,isomer #15	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=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)=C3O2)C=C1	4901.0	Semi standard non polar	33892256
Margaritene,4TMS,isomer #16	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	4945.1	Semi standard non polar	33892256
Margaritene,4TMS,isomer #17	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	4941.1	Semi standard non polar	33892256
Margaritene,4TMS,isomer #18	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	4857.5	Semi standard non polar	33892256
Margaritene,4TMS,isomer #19	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	4898.1	Semi standard non polar	33892256
Margaritene,4TMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=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)=C3O2)C=C1	4915.7	Semi standard non polar	33892256
Margaritene,4TMS,isomer #20	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	4925.5	Semi standard non polar	33892256
Margaritene,4TMS,isomer #21	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	4847.8	Semi standard non polar	33892256
Margaritene,4TMS,isomer #22	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	4886.0	Semi standard non polar	33892256
Margaritene,4TMS,isomer #23	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	4905.9	Semi standard non polar	33892256
Margaritene,4TMS,isomer #24	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	4914.3	Semi standard non polar	33892256
Margaritene,4TMS,isomer #25	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	4881.3	Semi standard non polar	33892256
Margaritene,4TMS,isomer #26	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	4958.0	Semi standard non polar	33892256
Margaritene,4TMS,isomer #27	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	4901.8	Semi standard non polar	33892256
Margaritene,4TMS,isomer #28	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	4930.9	Semi standard non polar	33892256
Margaritene,4TMS,isomer #29	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	4915.2	Semi standard non polar	33892256
Margaritene,4TMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=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)=C3O2)C=C1	4957.9	Semi standard non polar	33892256
Margaritene,4TMS,isomer #30	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	4923.4	Semi standard non polar	33892256
Margaritene,4TMS,isomer #31	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	4890.2	Semi standard non polar	33892256
Margaritene,4TMS,isomer #32	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	4900.6	Semi standard non polar	33892256
Margaritene,4TMS,isomer #33	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	4909.0	Semi standard non polar	33892256
Margaritene,4TMS,isomer #34	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	4877.0	Semi standard non polar	33892256
Margaritene,4TMS,isomer #35	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	4918.6	Semi standard non polar	33892256
Margaritene,4TMS,isomer #36	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=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)=C3O2)C=C1	4942.9	Semi standard non polar	33892256
Margaritene,4TMS,isomer #37	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=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)=C3O2)C=C1	4937.9	Semi standard non polar	33892256
Margaritene,4TMS,isomer #38	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=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)=C3O2)C=C1	4855.6	Semi standard non polar	33892256
Margaritene,4TMS,isomer #39	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=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)=C3O2)C=C1	4889.7	Semi standard non polar	33892256
Margaritene,4TMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=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)=C3O2)C=C1	4860.7	Semi standard non polar	33892256
Margaritene,4TMS,isomer #40	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=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)=C3O2)C=C1	4971.4	Semi standard non polar	33892256
Margaritene,4TMS,isomer #41	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=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)=C3O2)C=C1	4902.3	Semi standard non polar	33892256
Margaritene,4TMS,isomer #42	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=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)=C3O2)C=C1	4934.9	Semi standard non polar	33892256
Margaritene,4TMS,isomer #43	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=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)=C3O2)C=C1	4916.1	Semi standard non polar	33892256
Margaritene,4TMS,isomer #44	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=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)=C3O2)C=C1	4919.2	Semi standard non polar	33892256
Margaritene,4TMS,isomer #45	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=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)=C3O2)C=C1	4897.6	Semi standard non polar	33892256
Margaritene,4TMS,isomer #46	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	4951.9	Semi standard non polar	33892256
Margaritene,4TMS,isomer #47	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	4878.0	Semi standard non polar	33892256
Margaritene,4TMS,isomer #48	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	4917.8	Semi standard non polar	33892256
Margaritene,4TMS,isomer #49	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	4890.5	Semi standard non polar	33892256
Margaritene,4TMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=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)=C3O2)C=C1	4904.4	Semi standard non polar	33892256
Margaritene,4TMS,isomer #50	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	4898.0	Semi standard non polar	33892256
Margaritene,4TMS,isomer #51	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	4876.3	Semi standard non polar	33892256
Margaritene,4TMS,isomer #52	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	4938.1	Semi standard non polar	33892256
Margaritene,4TMS,isomer #53	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	4948.4	Semi standard non polar	33892256
Margaritene,4TMS,isomer #54	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	4921.2	Semi standard non polar	33892256
Margaritene,4TMS,isomer #55	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	4923.0	Semi standard non polar	33892256
Margaritene,4TMS,isomer #56	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=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)=C3O2)C=C1	4938.3	Semi standard non polar	33892256
Margaritene,4TMS,isomer #57	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=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)=C3O2)C=C1	4863.8	Semi standard non polar	33892256
Margaritene,4TMS,isomer #58	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=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)=C3O2)C=C1	4894.6	Semi standard non polar	33892256
Margaritene,4TMS,isomer #59	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=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)=C3O2)C=C1	4927.1	Semi standard non polar	33892256
Margaritene,4TMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=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)=C3O2)C=C1	4963.9	Semi standard non polar	33892256
Margaritene,4TMS,isomer #60	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=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)=C3O2)C=C1	4932.4	Semi standard non polar	33892256
Margaritene,4TMS,isomer #61	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=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)=C3O2)C=C1	4911.2	Semi standard non polar	33892256
Margaritene,4TMS,isomer #62	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	4897.9	Semi standard non polar	33892256
Margaritene,4TMS,isomer #63	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	4907.7	Semi standard non polar	33892256
Margaritene,4TMS,isomer #64	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	4884.8	Semi standard non polar	33892256
Margaritene,4TMS,isomer #65	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	4931.7	Semi standard non polar	33892256
Margaritene,4TMS,isomer #66	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=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)=C3O2)C=C1	4927.6	Semi standard non polar	33892256
Margaritene,4TMS,isomer #67	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=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)=C3O2)C=C1	4941.4	Semi standard non polar	33892256
Margaritene,4TMS,isomer #68	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=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)=C3O2)C=C1	4949.8	Semi standard non polar	33892256
Margaritene,4TMS,isomer #69	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	4930.9	Semi standard non polar	33892256
Margaritene,4TMS,isomer #7	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=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)=C3O2)C=C1	4957.4	Semi standard non polar	33892256
Margaritene,4TMS,isomer #70	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=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)=C3O2)C=C1	4912.5	Semi standard non polar	33892256
Margaritene,4TMS,isomer #8	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=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)=C3O2)C=C1	4878.7	Semi standard non polar	33892256
Margaritene,4TMS,isomer #9	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=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)=C3O2)C=C1	4914.8	Semi standard non polar	33892256
Margaritene,1TBDMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)=C3O2)C=C1	5580.5	Semi standard non polar	33892256
Margaritene,1TBDMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)=C3O2)C=C1	5613.7	Semi standard non polar	33892256
Margaritene,1TBDMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C3O2)C=C1	5620.0	Semi standard non polar	33892256
Margaritene,1TBDMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3O2)C=C1	5635.8	Semi standard non polar	33892256
Margaritene,1TBDMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)C=C1	5618.3	Semi standard non polar	33892256
Margaritene,1TBDMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)C=C1	5619.3	Semi standard non polar	33892256
Margaritene,1TBDMS,isomer #7	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)=C3O2)C=C1	5586.6	Semi standard non polar	33892256
Margaritene,1TBDMS,isomer #8	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)=C3O2)C=C1	5602.6	Semi standard non polar	33892256
Margaritene,2TBDMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)=C3O2)C=C1	5651.0	Semi standard non polar	33892256
Margaritene,2TBDMS,isomer #10	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5653.2	Semi standard non polar	33892256
Margaritene,2TBDMS,isomer #11	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5655.0	Semi standard non polar	33892256
Margaritene,2TBDMS,isomer #12	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5613.6	Semi standard non polar	33892256
Margaritene,2TBDMS,isomer #13	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5617.5	Semi standard non polar	33892256
Margaritene,2TBDMS,isomer #14	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C3O2)C=C1	5653.2	Semi standard non polar	33892256
Margaritene,2TBDMS,isomer #15	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5635.5	Semi standard non polar	33892256
Margaritene,2TBDMS,isomer #16	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5653.0	Semi standard non polar	33892256
Margaritene,2TBDMS,isomer #17	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5614.1	Semi standard non polar	33892256
Margaritene,2TBDMS,isomer #18	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5617.6	Semi standard non polar	33892256
Margaritene,2TBDMS,isomer #19	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3O2)C=C1	5688.6	Semi standard non polar	33892256
Margaritene,2TBDMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5639.1	Semi standard non polar	33892256
Margaritene,2TBDMS,isomer #20	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5676.2	Semi standard non polar	33892256
Margaritene,2TBDMS,isomer #21	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5661.7	Semi standard non polar	33892256
Margaritene,2TBDMS,isomer #22	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5652.5	Semi standard non polar	33892256
Margaritene,2TBDMS,isomer #23	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)C=C1	5649.3	Semi standard non polar	33892256
Margaritene,2TBDMS,isomer #24	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5632.9	Semi standard non polar	33892256
Margaritene,2TBDMS,isomer #25	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5631.9	Semi standard non polar	33892256
Margaritene,2TBDMS,isomer #26	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)C=C1	5647.2	Semi standard non polar	33892256
Margaritene,2TBDMS,isomer #27	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5631.7	Semi standard non polar	33892256
Margaritene,2TBDMS,isomer #28	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)=C3O2)C=C1	5655.4	Semi standard non polar	33892256
Margaritene,2TBDMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5643.6	Semi standard non polar	33892256
Margaritene,2TBDMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5633.8	Semi standard non polar	33892256
Margaritene,2TBDMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5654.8	Semi standard non polar	33892256
Margaritene,2TBDMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5612.9	Semi standard non polar	33892256
Margaritene,2TBDMS,isomer #7	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5616.2	Semi standard non polar	33892256
Margaritene,2TBDMS,isomer #8	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)=C3O2)C=C1	5653.9	Semi standard non polar	33892256
Margaritene,2TBDMS,isomer #9	COC1=CC=C(C2=CC(=O)C3=C(O)C=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)=C3O2)C=C1	5638.4	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 - Margaritene GC-MS (Non-derivatized) - 70eV, Positive	splash10-00gi-6323390000-f054128eec4450907b75	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Margaritene GC-MS (1 TMS) - 70eV, Positive	splash10-0002-8941878000-a567ec0bde30c082e486	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Margaritene GC-MS ("Margaritene,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Margaritene GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Margaritene GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Margaritene GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Margaritene GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Margaritene GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Margaritene GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Margaritene GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Margaritene GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Margaritene GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Margaritene GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Margaritene GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Margaritene GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Margaritene GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Margaritene GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Margaritene GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Margaritene GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Margaritene GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Margaritene GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Margaritene GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Margaritene GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Margaritene GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Margaritene 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Margaritene , negative-QTOF	splash10-052f-0129060000-2f8a5719cf8bcad685e3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Margaritene , positive-QTOF	splash10-004j-0039400000-d5ec6dd24e37ad40d4f5	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Margaritene , positive-QTOF	splash10-014i-0001509000-47be3ecdfd6a7341bac7	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Margaritene 10V, Positive-QTOF	splash10-004m-0100970000-10f38bcd73e8f978b316	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Margaritene 20V, Positive-QTOF	splash10-004j-0200900000-7aa92eef646a97606c51	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Margaritene 40V, Positive-QTOF	splash10-03di-1239500000-2bba8bd335a11724e3fb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Margaritene 10V, Negative-QTOF	splash10-0006-2110590000-7731e28bab59ccf1c6ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Margaritene 20V, Negative-QTOF	splash10-0092-4512920000-199bca56163399b2dcd9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Margaritene 40V, Negative-QTOF	splash10-03dj-8917600000-1abb0bd40b08baea76cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Margaritene 10V, Positive-QTOF	splash10-0006-0000090000-7cd1422e316abe7811f4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Margaritene 20V, Positive-QTOF	splash10-0006-0000090000-89bfe2d5a21458e6c65f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Margaritene 40V, Positive-QTOF	splash10-0udi-0000190000-f98d2618faa44985389a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Margaritene 10V, Negative-QTOF	splash10-0006-0000090000-a8e752697181843495ff	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Margaritene 20V, Negative-QTOF	splash10-004i-0000090000-239165e1f5488011eb3d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Margaritene 40V, Negative-QTOF	splash10-052f-0200190000-b187067fe07d1751ecc7	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB016622

KNApSAcK ID

C00006280

Chemspider ID

22370363

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45360149

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1861891

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 Margaritene (HMDB0037540)

MOL for HMDB0037540 (Margaritene)

3D MOL for HMDB0037540 (Margaritene)

3D SDF for HMDB0037540 (Margaritene)

3D-SDF for HMDB0037540 (Margaritene)

PDB for HMDB0037540 (Margaritene)

3D PDB for HMDB0037540 (Margaritene)

SMILES for HMDB0037540 (Margaritene)

INCHI for HMDB0037540 (Margaritene)

Structure for HMDB0037540 (Margaritene)

3D Structure for HMDB0037540 (Margaritene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra