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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:41:35 UTC

Update Date

2022-03-07 02:55:20 UTC

HMDB ID

HMDB0037443

Secondary Accession Numbers

HMDB37443

Metabolite Identification

Common Name

Sexangularetin 3-glucoside 7-rhamnoside

Description

Sexangularetin 3-glucoside 7-rhamnoside belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Sexangularetin 3-glucoside 7-rhamnoside has been detected, but not quantified in, fats and oils. This could make sexangularetin 3-glucoside 7-rhamnoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Sexangularetin 3-glucoside 7-rhamnoside.

Structure

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


  Mrv0541 05061309472D          

 44 48  0  0  0  0            999 V2000
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    2.8579    2.4750    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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    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
  9  1  1  0  0  0  0
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 15 12  1  0  0  0  0
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 42 28  1  0  0  0  0
 43 23  1  0  0  0  0
 43 25  1  0  0  0  0
 44 26  1  0  0  0  0
 44 28  1  0  0  0  0
M  END

HMDB0037443
     RDKit          3D
Sexangularetin 3-glucoside 7-rhamnoside
 76 80  0  0  0  0  0  0  0  0999 V2000
    2.6168    2.3962    0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    1.7646   -0.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2143   -0.4803   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447   -0.1973   -0.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2529    0.9645   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9927    1.1683    0.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7044    0.0801    0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7669   -0.8388    1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2558   -0.6685   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4127   -1.3825    0.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
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 33 70  1  0
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 37 72  1  0
 38 73  1  0
 40 74  1  0
 41 75  1  0
 42 76  1  0
M  END


  Mrv0541 05061309472D          

 44 48  0  0  0  0            999 V2000
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    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    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
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  1  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 10  1  0  0  0  0
 24 13  2  0  0  0  0
 25 15  2  0  0  0  0
 25 24  1  0  0  0  0
 26 18  1  0  0  0  0
 26 23  2  0  0  0  0
 27 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29  8  1  0  0  0  0
 30 11  1  0  0  0  0
 31 12  1  0  0  0  0
 32 16  1  0  0  0  0
 33 17  1  0  0  0  0
 34 18  2  0  0  0  0
 35 19  1  0  0  0  0
 36 20  1  0  0  0  0
 37 21  1  0  0  0  0
 38 22  1  0  0  0  0
 39  2  1  0  0  0  0
 39 24  1  0  0  0  0
 40  9  1  0  0  0  0
 40 27  1  0  0  0  0
 41 13  1  0  0  0  0
 41 27  1  0  0  0  0
 42 14  1  0  0  0  0
 42 28  1  0  0  0  0
 43 23  1  0  0  0  0
 43 25  1  0  0  0  0
 44 26  1  0  0  0  0
 44 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037443

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O16/c1-9-16(32)19(35)21(37)27(40-9)41-13-7-12(31)15-18(34)26(44-28-22(38)20(36)17(33)14(8-29)42-28)23(43-25(15)24(13)39-2)10-3-5-11(30)6-4-10/h3-7,9,14,16-17,19-22,27-33,35-38H,8H2,1-2H3

> <INCHI_KEY>
LSHYTUQCUQMUJP-UHFFFAOYSA-N

> <FORMULA>
C28H32O16

> <MOLECULAR_WEIGHT>
624.5441

> <EXACT_MASS>
624.169034976

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
60.300878202953506

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-8-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-1.2200993666666664

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.999008067098092

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.352939185570788

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122003789556496

> <JCHEM_POLAR_SURFACE_AREA>
254.5199999999999

> <JCHEM_REFRACTIVITY>
144.35849999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-8-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037443
     RDKit          3D
Sexangularetin 3-glucoside 7-rhamnoside
 76 80  0  0  0  0  0  0  0  0999 V2000
    2.6168    2.3962    0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    1.7646   -0.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092    0.4048   -0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143   -0.4803   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447   -0.1973   -0.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2529    0.9645   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9927    1.1683    0.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7044    0.0801    0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7669   -0.8388    1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2558   -0.6685   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4127   -1.3825    0.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4337    1.2332   -1.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5215   -1.3446   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   -1.6855    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166   -2.8903    0.1000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658   -0.6767    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713   -1.0950    0.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -1.4501   -0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7542   -0.4158   -1.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9651   -0.4517   -0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1260   -0.4637   -1.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0859    0.6977   -2.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2110   -1.4376    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5293   -1.9436    0.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3106   -2.6164    0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2995   -2.3313    1.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5998   -2.7535   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8057   -3.8452   -0.7547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658    0.6278    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509    1.7867    0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208    1.7284    0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3477    2.8554    0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8768    4.0778    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6542    5.2277    0.4188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940    4.1486   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8070    3.0172   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647    0.8749   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742    0.0128   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819    2.9499    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644    1.6589    1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847    3.0619    0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333    1.8461   -0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5138    0.4631    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8813   -0.2665    1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4687   -1.6638    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3581   -1.2071    2.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5171   -1.4327   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8196   -1.0770    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9034   -0.4015   -2.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9852    1.9130   -0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069    0.2493   -2.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4146    2.7326   -1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260   -2.6026   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5285   -4.1013   -0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159   -1.5292   -1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0718    0.5714    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0992   -0.4212   -0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0565   -1.3032   -2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6540    0.5211   -3.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2312   -0.9678    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6029   -2.8357    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8239   -3.5616    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6619   -2.0096    2.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3453   -2.8014   -1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2953   -4.6484   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9563    0.8249    1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3523    2.8090    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2205    5.4114   -0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2479    5.1104   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110    3.1182   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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  8 10  1  0
 10 11  1  0
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 12 14  1  0
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  4 16  1  0
 16 17  2  0
 17 18  1  0
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 20 21  2  0
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 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
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 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 22 35  2  0
 35 36  1  0
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 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 35 43  1  0
 43 44  1  0
 44  3  1  0
 14  6  1  0
 44 19  2  0
 33 24  1  0
 42 36  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  6 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
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 10 53  1  0
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 12 55  1  0
 13 56  1  0
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 24 61  1  0
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 28 65  1  0
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 31 68  1  0
 32 69  1  0
 33 70  1  0
 34 71  1  0
 37 72  1  0
 38 73  1  0
 40 74  1  0
 41 75  1  0
 42 76  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      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   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       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   1.540   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   39                                                            
CONECT    3    5   10                                                       
CONECT    4    6   10                                                       
CONECT    5    3   11                                                       
CONECT    6    4   11                                                       
CONECT    7   12   13                                                       
CONECT    8   14   29                                                       
CONECT    9    1   16   40                                                  
CONECT   10    3    4   23                                                  
CONECT   11    5    6   30                                                  
CONECT   12    7   15   31                                                  
CONECT   13    7   24   41                                                  
CONECT   14    8   17   42                                                  
CONECT   15   12   18   25                                                  
CONECT   16    9   19   32                                                  
CONECT   17   14   20   33                                                  
CONECT   18   15   26   34                                                  
CONECT   19   16   21   35                                                  
CONECT   20   17   22   36                                                  
CONECT   21   19   27   37                                                  
CONECT   22   20   28   38                                                  
CONECT   23   10   26   43                                                  
CONECT   24   13   25   39                                                  
CONECT   25   15   24   43                                                  
CONECT   26   18   23   44                                                  
CONECT   27   21   40   41                                                  
CONECT   28   22   42   44                                                  
CONECT   29    8                                                            
CONECT   30   11                                                            
CONECT   31   12                                                            
CONECT   32   16                                                            
CONECT   33   17                                                            
CONECT   34   18                                                            
CONECT   35   19                                                            
CONECT   36   20                                                            
CONECT   37   21                                                            
CONECT   38   22                                                            
CONECT   39    2   24                                                       
CONECT   40    9   27                                                       
CONECT   41   13   27                                                       
CONECT   42   14   28                                                       
CONECT   43   23   25                                                       
CONECT   44   26   28                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0037443
HETATM    1  C1  UNL     1       2.617   2.396   0.995  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.420   1.765  -0.286  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.209   0.405  -0.276  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.214  -0.480  -0.402  1.00  0.00           C  
HETATM    5  O2  UNL     1       4.545  -0.197  -0.563  1.00  0.00           O  
HETATM    6  C4  UNL     1       5.253   0.965  -0.713  1.00  0.00           C  
HETATM    7  O3  UNL     1       5.993   1.168   0.464  1.00  0.00           O  
HETATM    8  C5  UNL     1       6.704   0.080   0.886  1.00  0.00           C  
HETATM    9  C6  UNL     1       5.767  -0.839   1.659  1.00  0.00           C  
HETATM   10  C7  UNL     1       7.256  -0.668  -0.286  1.00  0.00           C  
HETATM   11  O4  UNL     1       8.413  -1.382   0.042  1.00  0.00           O  
HETATM   12  C8  UNL     1       7.523   0.254  -1.444  1.00  0.00           C  
HETATM   13  O5  UNL     1       8.434   1.233  -1.127  1.00  0.00           O  
HETATM   14  C9  UNL     1       6.217   0.826  -1.893  1.00  0.00           C  
HETATM   15  O6  UNL     1       6.447   2.111  -2.375  1.00  0.00           O  
HETATM   16  C10 UNL     1       2.872  -1.845  -0.368  1.00  0.00           C  
HETATM   17  C11 UNL     1       1.552  -2.258  -0.211  1.00  0.00           C  
HETATM   18  O7  UNL     1       1.330  -3.596  -0.191  1.00  0.00           O  
HETATM   19  C12 UNL     1       0.522  -1.345  -0.083  1.00  0.00           C  
HETATM   20  C13 UNL     1      -0.803  -1.685   0.069  1.00  0.00           C  
HETATM   21  O8  UNL     1      -1.117  -2.890   0.100  1.00  0.00           O  
HETATM   22  C14 UNL     1      -1.766  -0.677   0.186  1.00  0.00           C  
HETATM   23  O9  UNL     1      -3.071  -1.095   0.324  1.00  0.00           O  
HETATM   24  C15 UNL     1      -3.876  -1.450  -0.814  1.00  0.00           C  
HETATM   25  O10 UNL     1      -4.754  -0.416  -1.056  1.00  0.00           O  
HETATM   26  C16 UNL     1      -5.965  -0.452  -0.449  1.00  0.00           C  
HETATM   27  C17 UNL     1      -7.126  -0.464  -1.447  1.00  0.00           C  
HETATM   28  O11 UNL     1      -7.086   0.698  -2.246  1.00  0.00           O  
HETATM   29  C18 UNL     1      -6.211  -1.438   0.620  1.00  0.00           C  
HETATM   30  O12 UNL     1      -7.529  -1.944   0.489  1.00  0.00           O  
HETATM   31  C19 UNL     1      -5.311  -2.616   0.706  1.00  0.00           C  
HETATM   32  O13 UNL     1      -4.299  -2.331   1.639  1.00  0.00           O  
HETATM   33  C20 UNL     1      -4.600  -2.754  -0.637  1.00  0.00           C  
HETATM   34  O14 UNL     1      -3.806  -3.845  -0.755  1.00  0.00           O  
HETATM   35  C21 UNL     1      -1.366   0.628   0.153  1.00  0.00           C  
HETATM   36  C22 UNL     1      -2.251   1.787   0.276  1.00  0.00           C  
HETATM   37  C23 UNL     1      -3.521   1.728   0.773  1.00  0.00           C  
HETATM   38  C24 UNL     1      -4.348   2.855   0.834  1.00  0.00           C  
HETATM   39  C25 UNL     1      -3.877   4.078   0.381  1.00  0.00           C  
HETATM   40  O15 UNL     1      -4.654   5.228   0.419  1.00  0.00           O  
HETATM   41  C26 UNL     1      -2.594   4.149  -0.122  1.00  0.00           C  
HETATM   42  C27 UNL     1      -1.807   3.017  -0.168  1.00  0.00           C  
HETATM   43  O16 UNL     1      -0.065   0.875  -0.000  1.00  0.00           O  
HETATM   44  C28 UNL     1       0.874   0.013  -0.118  1.00  0.00           C  
HETATM   45  H1  UNL     1       1.682   2.950   1.218  1.00  0.00           H  
HETATM   46  H2  UNL     1       2.764   1.659   1.795  1.00  0.00           H  
HETATM   47  H3  UNL     1       3.485   3.062   0.978  1.00  0.00           H  
HETATM   48  H4  UNL     1       4.633   1.846  -0.864  1.00  0.00           H  
HETATM   49  H5  UNL     1       7.514   0.463   1.560  1.00  0.00           H  
HETATM   50  H6  UNL     1       4.881  -0.266   1.959  1.00  0.00           H  
HETATM   51  H7  UNL     1       5.469  -1.664   0.993  1.00  0.00           H  
HETATM   52  H8  UNL     1       6.358  -1.207   2.527  1.00  0.00           H  
HETATM   53  H9  UNL     1       6.517  -1.433  -0.597  1.00  0.00           H  
HETATM   54  H10 UNL     1       8.820  -1.077   0.891  1.00  0.00           H  
HETATM   55  H11 UNL     1       7.903  -0.402  -2.281  1.00  0.00           H  
HETATM   56  H12 UNL     1       7.985   1.913  -0.578  1.00  0.00           H  
HETATM   57  H13 UNL     1       5.707   0.249  -2.664  1.00  0.00           H  
HETATM   58  H14 UNL     1       6.415   2.733  -1.623  1.00  0.00           H  
HETATM   59  H15 UNL     1       3.626  -2.603  -0.462  1.00  0.00           H  
HETATM   60  H16 UNL     1       0.528  -4.101  -0.098  1.00  0.00           H  
HETATM   61  H17 UNL     1      -3.216  -1.529  -1.699  1.00  0.00           H  
HETATM   62  H18 UNL     1      -6.072   0.571   0.046  1.00  0.00           H  
HETATM   63  H19 UNL     1      -8.099  -0.421  -0.917  1.00  0.00           H  
HETATM   64  H20 UNL     1      -7.056  -1.303  -2.166  1.00  0.00           H  
HETATM   65  H21 UNL     1      -6.654   0.521  -3.119  1.00  0.00           H  
HETATM   66  H22 UNL     1      -6.231  -0.968   1.651  1.00  0.00           H  
HETATM   67  H23 UNL     1      -7.603  -2.836   0.909  1.00  0.00           H  
HETATM   68  H24 UNL     1      -5.824  -3.562   0.995  1.00  0.00           H  
HETATM   69  H25 UNL     1      -4.662  -2.010   2.497  1.00  0.00           H  
HETATM   70  H26 UNL     1      -5.345  -2.801  -1.469  1.00  0.00           H  
HETATM   71  H27 UNL     1      -4.295  -4.648  -0.444  1.00  0.00           H  
HETATM   72  H28 UNL     1      -3.956   0.825   1.170  1.00  0.00           H  
HETATM   73  H29 UNL     1      -5.352   2.809   1.227  1.00  0.00           H  
HETATM   74  H30 UNL     1      -5.220   5.411  -0.401  1.00  0.00           H  
HETATM   75  H31 UNL     1      -2.248   5.110  -0.469  1.00  0.00           H  
HETATM   76  H32 UNL     1      -0.811   3.118  -0.568  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3
CONECT    3    4    4   44
CONECT    4    5   16
CONECT    5    6
CONECT    6    7   14   48
CONECT    7    8
CONECT    8    9   10   49
CONECT    9   50   51   52
CONECT   10   11   12   53
CONECT   11   54
CONECT   12   13   14   55
CONECT   13   56
CONECT   14   15   57
CONECT   15   58
CONECT   16   17   17   59
CONECT   17   18   19
CONECT   18   60
CONECT   19   20   44   44
CONECT   20   21   21   22
CONECT   22   23   35   35
CONECT   23   24
CONECT   24   25   33   61
CONECT   25   26
CONECT   26   27   29   62
CONECT   27   28   63   64
CONECT   28   65
CONECT   29   30   31   66
CONECT   30   67
CONECT   31   32   33   68
CONECT   32   69
CONECT   33   34   70
CONECT   34   71
CONECT   35   36   43
CONECT   36   37   37   42
CONECT   37   38   72
CONECT   38   39   39   73
CONECT   39   40   41
CONECT   40   74
CONECT   41   42   42   75
CONECT   42   76
CONECT   43   44
END

HMDB0037443
     RDKit          3D
Sexangularetin 3-glucoside 7-rhamnoside
 76 80  0  0  0  0  0  0  0  0999 V2000
    2.6168    2.3962    0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    1.7646   -0.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092    0.4048   -0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143   -0.4803   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447   -0.1973   -0.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2529    0.9645   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9927    1.1683    0.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7044    0.0801    0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7669   -0.8388    1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2558   -0.6685   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4127   -1.3825    0.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5228    0.2536   -1.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4337    1.2332   -1.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2171    0.8263   -1.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473    2.1110   -2.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -1.8451   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519   -2.2583   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   -3.5962   -0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5215   -1.3446   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   -1.6855    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166   -2.8903    0.1000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658   -0.6767    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713   -1.0950    0.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -1.4501   -0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7542   -0.4158   -1.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9651   -0.4517   -0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1260   -0.4637   -1.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0859    0.6977   -2.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2110   -1.4376    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5293   -1.9436    0.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3106   -2.6164    0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2995   -2.3313    1.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5998   -2.7535   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8057   -3.8452   -0.7547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658    0.6278    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509    1.7867    0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208    1.7284    0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3477    2.8554    0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8768    4.0778    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6542    5.2277    0.4188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940    4.1486   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8070    3.0172   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647    0.8749   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742    0.0128   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819    2.9499    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644    1.6589    1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847    3.0619    0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333    1.8461   -0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5138    0.4631    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8813   -0.2665    1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4687   -1.6638    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3581   -1.2071    2.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5171   -1.4327   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8196   -1.0770    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9034   -0.4015   -2.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9852    1.9130   -0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069    0.2493   -2.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4146    2.7326   -1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260   -2.6026   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5285   -4.1013   -0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159   -1.5292   -1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0718    0.5714    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0992   -0.4212   -0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0565   -1.3032   -2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6540    0.5211   -3.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2312   -0.9678    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6029   -2.8357    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8239   -3.5616    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6619   -2.0096    2.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3453   -2.8014   -1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2953   -4.6484   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9563    0.8249    1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3523    2.8090    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2205    5.4114   -0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2479    5.1104   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110    3.1182   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  4 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 22 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 35 43  1  0
 43 44  1  0
 44  3  1  0
 14  6  1  0
 44 19  2  0
 33 24  1  0
 42 36  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  6 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 11 54  1  0
 12 55  1  0
 13 56  1  0
 14 57  1  0
 15 58  1  0
 16 59  1  0
 18 60  1  0
 24 61  1  0
 26 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 29 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
 33 70  1  0
 34 71  1  0
 37 72  1  0
 38 73  1  0
 40 74  1  0
 41 75  1  0
 42 76  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₃₂O₁₆

Average Molecular Weight

624.5441

Monoisotopic Molecular Weight

624.169034976

IUPAC Name

5-hydroxy-2-(4-hydroxyphenyl)-8-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one

Traditional Name

5-hydroxy-2-(4-hydroxyphenyl)-8-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one

CAS Registry Number

47850-51-1

SMILES

COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O

InChI Identifier

InChI=1S/C28H32O16/c1-9-16(32)19(35)21(37)27(40-9)41-13-7-12(31)15-18(34)26(44-28-22(38)20(36)17(33)14(8-29)42-28)23(43-25(15)24(13)39-2)10-3-5-11(30)6-4-10/h3-7,9,14,16-17,19-22,27-33,35-38H,8H2,1-2H3

InChI Key

LSHYTUQCUQMUJP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
Flavonoid-3-o-glycoside
8-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Pyran
Oxane
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Acetal
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Primary alcohol
Organic oxide
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037443)
Cytoplasm (HMDB: HMDB0037443)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037443)

Source

Exogenous

Food

Food (HMDB: HMDB0037443)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0037443)

Not Available

Nutrient (HMDB: HMDB0037443)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	184 - 186 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.67 g/L	ALOGPS
logP	-0.12	ALOGPS
logP	-1.2	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	8.35	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	254.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	144.36 m³·mol⁻¹	ChemAxon
Polarizability	60.3 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]+	239.658	31661259
DarkChem	[M-H]-	227.09	31661259
DeepCCS	[M+H]+	228.022	30932474
DeepCCS	[M-H]-	225.824	30932474
DeepCCS	[M-2H]-	259.064	30932474
DeepCCS	[M+Na]+	233.763	30932474
AllCCS	[M+H]+	235.4	32859911
AllCCS	[M+H-H2O]+	234.2	32859911
AllCCS	[M+NH4]+	236.4	32859911
AllCCS	[M+Na]+	236.7	32859911
AllCCS	[M-H]-	231.5	32859911
AllCCS	[M+Na-2H]-	234.0	32859911
AllCCS	[M+HCOO]-	236.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sexangularetin 3-glucoside 7-rhamnoside	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5430.9	Standard polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5176.1	Standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5728.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sexangularetin 3-glucoside 7-rhamnoside,1TMS,isomer #1	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5407.1	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,1TMS,isomer #2	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5384.7	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,1TMS,isomer #3	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5402.0	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,1TMS,isomer #4	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5403.3	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,1TMS,isomer #5	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5416.6	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,1TMS,isomer #6	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2=O	5398.0	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,1TMS,isomer #7	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2=O	5402.4	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,1TMS,isomer #8	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2=O	5384.7	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,1TMS,isomer #9	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2=O	5407.7	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TMS,isomer #1	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5280.4	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TMS,isomer #10	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5209.7	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TMS,isomer #11	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2=O	5225.5	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TMS,isomer #12	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2=O	5242.3	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TMS,isomer #13	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2=O	5211.3	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TMS,isomer #14	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2=O	5253.2	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TMS,isomer #15	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5244.1	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TMS,isomer #16	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5255.4	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TMS,isomer #17	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2=O	5267.7	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TMS,isomer #18	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2=O	5281.9	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TMS,isomer #19	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2=O	5253.9	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TMS,isomer #2	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5278.9	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TMS,isomer #20	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2=O	5291.9	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TMS,isomer #21	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5291.0	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TMS,isomer #22	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2=O	5235.8	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TMS,isomer #23	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2=O	5247.4	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TMS,isomer #24	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2=O	5217.2	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TMS,isomer #25	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2=O	5256.3	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TMS,isomer #26	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5279.4	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TMS,isomer #27	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2=O	5275.4	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TMS,isomer #28	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2=O	5283.8	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TMS,isomer #29	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2=O	5252.1	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TMS,isomer #3	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5252.6	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TMS,isomer #30	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2=O	5296.2	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TMS,isomer #31	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C2=O	5273.1	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TMS,isomer #32	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C2=O	5232.7	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TMS,isomer #33	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C2=O	5277.9	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TMS,isomer #34	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C2=O	5273.6	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TMS,isomer #35	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C2=O	5267.9	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TMS,isomer #36	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2=O	5290.6	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TMS,isomer #4	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2=O	5257.2	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TMS,isomer #5	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2=O	5276.0	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TMS,isomer #6	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2=O	5248.8	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TMS,isomer #7	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2=O	5284.9	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TMS,isomer #8	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5284.2	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TMS,isomer #9	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5290.9	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #1	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5167.2	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #10	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2=O	5132.9	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #11	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2=O	5101.4	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #12	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2=O	5139.3	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #13	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5165.1	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #14	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2=O	5073.5	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #15	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2=O	5104.8	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #16	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2=O	5055.5	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #17	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2=O	5108.7	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #18	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5136.9	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #19	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C2=O	5143.8	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #2	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5081.3	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #20	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C2=O	5103.6	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #21	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C2=O	5145.1	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #22	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2=O	5150.2	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #23	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C2=O	5131.6	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #24	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C2=O	5132.1	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #25	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2=O	5182.3	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #26	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2=O	5143.5	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #27	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2=O	5131.2	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #28	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2=O	5184.2	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #29	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5102.4	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #3	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2=O	5107.7	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #30	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2=O	5121.8	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #31	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2=O	5146.2	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #32	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2=O	5108.8	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #33	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2=O	5144.6	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #34	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5185.0	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #35	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2=O	5015.4	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #36	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2=O	5043.5	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #37	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2=O	4991.9	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #38	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2=O	5052.2	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #39	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5067.5	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #4	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2=O	5129.0	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #40	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C2=O	5094.8	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #41	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C2=O	5052.3	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #42	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C2=O	5104.4	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #43	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2=O	5100.7	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #44	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C2=O	5086.7	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #45	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C2=O	5089.6	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #46	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2=O	5128.6	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #47	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2=O	5101.6	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #48	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2=O	5072.9	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #49	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2=O	5135.5	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #5	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2=O	5095.0	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #50	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2=O	5074.6	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #51	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2=O	5106.1	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #52	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2=O	5060.5	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #53	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2=O	5111.0	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #54	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5143.2	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #55	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C2=O	5143.9	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #56	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C2=O	5102.8	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #57	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C2=O	5146.5	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #58	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2=O	5161.9	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #59	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C2=O	5130.7	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #6	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2=O	5130.7	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #60	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C2=O	5131.6	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #61	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2=O	5190.2	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #62	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2=O	5144.5	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #63	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2=O	5141.4	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #64	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2=O	5194.3	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #65	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C2=O	5088.1	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #66	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C2=O	5040.2	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #67	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C2=O	5100.8	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #68	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2=O	5103.5	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #69	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C2=O	5080.8	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #7	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5151.7	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #70	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C2=O	5088.6	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #71	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2=O	5136.0	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #72	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2=O	5097.6	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #73	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2=O	5073.7	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #74	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2=O	5144.1	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #75	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C2=O	5170.2	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #76	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C2=O	5110.0	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #77	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C2=O	5177.8	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #78	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C2=O	5153.5	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #79	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C2=O	5160.3	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #8	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5096.6	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #80	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2=O	5178.1	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #81	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C2=O	5136.9	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #82	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C2=O	5177.3	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #83	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2=O	5143.9	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #84	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2=O	5164.2	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,3TMS,isomer #9	COC1=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2=O	5107.2	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,1TBDMS,isomer #1	COC1=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5641.9	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,1TBDMS,isomer #2	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5614.4	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,1TBDMS,isomer #3	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5631.2	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,1TBDMS,isomer #4	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5585.7	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,1TBDMS,isomer #5	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5609.5	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,1TBDMS,isomer #6	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C2=O	5599.6	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,1TBDMS,isomer #7	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C2=O	5637.3	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,1TBDMS,isomer #8	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C2=O	5614.9	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,1TBDMS,isomer #9	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C2=O	5634.6	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TBDMS,isomer #1	COC1=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5647.4	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TBDMS,isomer #10	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5597.3	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TBDMS,isomer #11	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C2=O	5598.6	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TBDMS,isomer #12	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C2=O	5617.0	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TBDMS,isomer #13	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C2=O	5586.9	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TBDMS,isomer #14	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C2=O	5612.3	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TBDMS,isomer #15	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5631.8	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TBDMS,isomer #16	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5623.2	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TBDMS,isomer #17	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C2=O	5626.9	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TBDMS,isomer #18	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C2=O	5643.8	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TBDMS,isomer #19	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C2=O	5613.8	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TBDMS,isomer #2	COC1=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5654.5	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TBDMS,isomer #20	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C2=O	5643.6	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TBDMS,isomer #21	COC1=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5662.9	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TBDMS,isomer #22	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C2=O	5607.2	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TBDMS,isomer #23	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C2=O	5631.2	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TBDMS,isomer #24	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C2=O	5603.6	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TBDMS,isomer #25	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C2=O	5623.6	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TBDMS,isomer #26	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5666.9	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TBDMS,isomer #27	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)=C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C2=O	5653.8	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TBDMS,isomer #28	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C2=O	5666.3	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TBDMS,isomer #29	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C2=O	5638.2	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TBDMS,isomer #3	COC1=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5639.7	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TBDMS,isomer #30	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C2=O	5665.8	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TBDMS,isomer #31	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C2=O	5629.4	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TBDMS,isomer #32	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C2=O	5624.2	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TBDMS,isomer #33	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C2=O	5642.2	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TBDMS,isomer #34	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C2=O	5636.8	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TBDMS,isomer #35	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C2=O	5645.2	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TBDMS,isomer #36	COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C2=O	5651.5	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TBDMS,isomer #4	COC1=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C2=O	5638.7	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TBDMS,isomer #5	COC1=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C2=O	5656.6	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TBDMS,isomer #6	COC1=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C2=O	5629.3	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TBDMS,isomer #7	COC1=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C2=O	5653.7	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TBDMS,isomer #8	COC1=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5675.7	Semi standard non polar	33892256
Sexangularetin 3-glucoside 7-rhamnoside,2TBDMS,isomer #9	COC1=C(OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O	5653.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-glucoside 7-rhamnoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9500064000-edb5340210c0cc58a508	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-glucoside 7-rhamnoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-glucoside 7-rhamnoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-glucoside 7-rhamnoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-glucoside 7-rhamnoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-glucoside 7-rhamnoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-glucoside 7-rhamnoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-glucoside 7-rhamnoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-glucoside 7-rhamnoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-glucoside 7-rhamnoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-glucoside 7-rhamnoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-glucoside 7-rhamnoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-glucoside 7-rhamnoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-glucoside 7-rhamnoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-glucoside 7-rhamnoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-glucoside 7-rhamnoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-glucoside 7-rhamnoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-glucoside 7-rhamnoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-glucoside 7-rhamnoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-glucoside 7-rhamnoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-glucoside 7-rhamnoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-glucoside 7-rhamnoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-glucoside 7-rhamnoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-glucoside 7-rhamnoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sexangularetin 3-glucoside 7-rhamnoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sexangularetin 3-glucoside 7-rhamnoside 10V, Positive-QTOF	splash10-03fs-0102903000-babf7190b450376151b1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sexangularetin 3-glucoside 7-rhamnoside 20V, Positive-QTOF	splash10-02t9-0209700000-17ee25c51a97a7b72439	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sexangularetin 3-glucoside 7-rhamnoside 40V, Positive-QTOF	splash10-014i-1429300000-09f41a04e1a83127d6cd	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sexangularetin 3-glucoside 7-rhamnoside 10V, Negative-QTOF	splash10-074i-3503829000-f7dfe3695f4685039878	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sexangularetin 3-glucoside 7-rhamnoside 20V, Negative-QTOF	splash10-08i0-1312902000-87c3681ff0a8b2e1de1c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sexangularetin 3-glucoside 7-rhamnoside 40V, Negative-QTOF	splash10-03xu-4439200000-6a68975a8e17b194f34c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sexangularetin 3-glucoside 7-rhamnoside 10V, Negative-QTOF	splash10-00di-0000009000-052e8fc3504e566969db	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sexangularetin 3-glucoside 7-rhamnoside 20V, Negative-QTOF	splash10-0229-0000509000-d9f160e5e30a22651369	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sexangularetin 3-glucoside 7-rhamnoside 40V, Negative-QTOF	splash10-03di-0000900000-497566ebfed014b5e98f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sexangularetin 3-glucoside 7-rhamnoside 10V, Positive-QTOF	splash10-03di-0000902000-252062a0cf3026195ab6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sexangularetin 3-glucoside 7-rhamnoside 20V, Positive-QTOF	splash10-03i0-0000909000-1b4a30db94cedf37615b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sexangularetin 3-glucoside 7-rhamnoside 40V, Positive-QTOF	splash10-03di-0000900000-7538d50ad8d2d09781eb	2021-09-23	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

FDB016501

KNApSAcK ID

Not Available

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

74978521

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Sexangularetin 3-glucoside 7-rhamnoside (HMDB0037443)

MOL for HMDB0037443 (Sexangularetin 3-glucoside 7-rhamnoside)

3D MOL for HMDB0037443 (Sexangularetin 3-glucoside 7-rhamnoside)

3D SDF for HMDB0037443 (Sexangularetin 3-glucoside 7-rhamnoside)

3D-SDF for HMDB0037443 (Sexangularetin 3-glucoside 7-rhamnoside)

PDB for HMDB0037443 (Sexangularetin 3-glucoside 7-rhamnoside)

3D PDB for HMDB0037443 (Sexangularetin 3-glucoside 7-rhamnoside)

SMILES for HMDB0037443 (Sexangularetin 3-glucoside 7-rhamnoside)

INCHI for HMDB0037443 (Sexangularetin 3-glucoside 7-rhamnoside)

Structure for HMDB0037443 (Sexangularetin 3-glucoside 7-rhamnoside)

3D Structure for HMDB0037443 (Sexangularetin 3-glucoside 7-rhamnoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra