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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:35:57 UTC

Update Date

2022-03-07 02:55:17 UTC

HMDB ID

HMDB0037358

Secondary Accession Numbers

HMDB37358

Metabolite Identification

Common Name

Ranupenin 3-rutinoside

Description

Ranupenin 3-rutinoside belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Ranupenin 3-rutinoside has been detected, but not quantified in, herbs and spices. This could make ranupenin 3-rutinoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ranupenin 3-rutinoside.

Structure

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


  Mrv0541 05061309442D          

 45 49  0  0  0  0            999 V2000
   -2.1434   -3.7125    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
   -1.4289   -4.1250    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
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    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 44 24  1  0  0  0  0
 44 25  1  0  0  0  0
 45 26  1  0  0  0  0
 45 28  1  0  0  0  0
M  END

HMDB0037358
     RDKit          3D
Ranupenin 3-rutinoside
 77 81  0  0  0  0  0  0  0  0999 V2000
   -9.6060    1.2392   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5402    0.8782    0.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
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 45 77  1  0
M  END


  Mrv0541 05061309442D          

 45 49  0  0  0  0            999 V2000
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    2.1434   -1.2375    0.0000 C   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
    4.2868    0.8250    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   -5.3625    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    2.0625    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
   -0.7145   -6.1875    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
    0.7145   -5.3625    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
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    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
  4  3  2  0  0  0  0
  8  1  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12  6  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  2  0  0  0  0
 19 15  1  0  0  0  0
 20 16  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  9  1  0  0  0  0
 25 15  2  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 26 24  2  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 10  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  1  0  0  0  0
 35 19  2  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 23  1  0  0  0  0
 40  2  1  0  0  0  0
 40 13  1  0  0  0  0
 41  7  1  0  0  0  0
 41 27  1  0  0  0  0
 42  8  1  0  0  0  0
 42 27  1  0  0  0  0
 43 14  1  0  0  0  0
 43 28  1  0  0  0  0
 44 24  1  0  0  0  0
 44 25  1  0  0  0  0
 45 26  1  0  0  0  0
 45 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037358

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C2=C(C(O)=C1)C(=O)C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)=C(O2)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O17/c1-8-16(32)20(36)22(38)27(42-8)41-7-14-17(33)21(37)23(39)28(43-14)45-26-19(35)15-12(31)6-13(40-2)18(34)25(15)44-24(26)9-3-4-10(29)11(30)5-9/h3-6,8,14,16-17,20-23,27-34,36-39H,7H2,1-2H3

> <INCHI_KEY>
AWDJLPGVCMQRAF-UHFFFAOYSA-N

> <FORMULA>
C28H32O17

> <MOLECULAR_WEIGHT>
640.5435

> <EXACT_MASS>
640.163949598

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
60.95192581134461

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
-1.0264322406666664

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.89179171412386

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.290474200882686

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6764969324490426

> <JCHEM_POLAR_SURFACE_AREA>
274.75

> <JCHEM_REFRACTIVITY>
146.60829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.42e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037358
     RDKit          3D
Ranupenin 3-rutinoside
 77 81  0  0  0  0  0  0  0  0999 V2000
   -9.6060    1.2392   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5402    0.8782    0.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2685    0.6654   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0680    0.8001   -1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7976    0.5893   -1.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6221    0.7282   -3.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7745    0.2404   -1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5083    0.0201   -1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1831    0.1046   -2.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071   -0.3267   -0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2534   -0.5169   -1.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330    0.5892   -1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375    0.0960   -1.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9607    0.9778   -0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0962    0.8415   -1.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558   -0.3442   -1.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923   -0.7530   -0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7873   -0.7744   -1.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968   -0.5518    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8763   -0.7296    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8208   -1.4319    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249   -0.6688    2.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568   -2.5339    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7540   -3.6265    0.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9901   -2.1029   -0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0672   -3.0759   -1.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    2.4337   -1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276    2.9054    0.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088    2.5383   -2.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491    3.8579   -2.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    1.5935   -2.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306    2.4234   -1.7533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732   -0.4499    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965   -0.8071    1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773   -0.5801    3.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025   -0.9044    4.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695   -1.4924    3.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624   -1.8435    4.9412 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654   -1.7431    2.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980   -2.3318    2.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902   -1.3801    1.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0402   -0.2172    1.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9979    0.1080    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2496    0.3198    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4301    0.1777    2.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8138    0.4549   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4964    1.4425    0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3750    2.1819   -0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8650    1.0711   -2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8685    0.6336   -3.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831    1.1354   -0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179    0.9026    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396    1.6761   -1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462    1.0015   -2.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2193    0.0061   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1825    0.5035    0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1592   -1.7978    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2056   -0.2935   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3960   -0.1221    0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6594   -1.9158    1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2108   -1.0613    2.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3643   -2.9512    1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3454   -3.3152   -0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9333   -2.0850    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450   -2.7124   -2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3969    3.0718   -1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5625    2.6759    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731    2.3113   -3.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9764    4.3897   -2.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234    1.1297   -3.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8976    3.0883   -2.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355   -0.1214    3.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319   -0.7145    5.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442   -1.6584    5.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810   -2.5776    3.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460   -1.6149    0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3283    0.3235    2.6183 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 10 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  2  0
 33 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44  3  1  0
 43  7  1  0
 31 12  1  0
 41 34  1  0
 25 17  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  6 50  1  0
 12 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 17 55  1  0
 19 56  1  0
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 23 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 27 66  1  0
 28 67  1  0
 29 68  1  0
 30 69  1  0
 31 70  1  0
 32 71  1  0
 35 72  1  0
 36 73  1  0
 38 74  1  0
 40 75  1  0
 41 76  1  0
 45 77  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      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   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      -2.667  -9.240   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   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   1.540   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       0.000  -7.700   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       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.002   1.540   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      -4.001 -10.010   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   3.850   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   40                                                            
CONECT    3    4    9                                                       
CONECT    4    3   10                                                       
CONECT    5    9   11                                                       
CONECT    6   12   13                                                       
CONECT    7   14   41                                                       
CONECT    8    1   16   42                                                  
CONECT    9    3    5   24                                                  
CONECT   10    4   11   29                                                  
CONECT   11    5   10   30                                                  
CONECT   12    6   15   31                                                  
CONECT   13    6   18   40                                                  
CONECT   14    7   17   43                                                  
CONECT   15   12   19   25                                                  
CONECT   16    8   20   32                                                  
CONECT   17   14   21   33                                                  
CONECT   18   13   25   34                                                  
CONECT   19   15   26   35                                                  
CONECT   20   16   22   36                                                  
CONECT   21   17   23   37                                                  
CONECT   22   20   27   38                                                  
CONECT   23   21   28   39                                                  
CONECT   24    9   26   44                                                  
CONECT   25   15   18   44                                                  
CONECT   26   19   24   45                                                  
CONECT   27   22   41   42                                                  
CONECT   28   23   43   45                                                  
CONECT   29   10                                                            
CONECT   30   11                                                            
CONECT   31   12                                                            
CONECT   32   16                                                            
CONECT   33   17                                                            
CONECT   34   18                                                            
CONECT   35   19                                                            
CONECT   36   20                                                            
CONECT   37   21                                                            
CONECT   38   22                                                            
CONECT   39   23                                                            
CONECT   40    2   13                                                       
CONECT   41    7   27                                                       
CONECT   42    8   27                                                       
CONECT   43   14   28                                                       
CONECT   44   24   25                                                       
CONECT   45   26   28                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0037358
HETATM    1  C1  UNL     1      -9.606   1.239  -0.335  1.00  0.00           C  
HETATM    2  O1  UNL     1      -8.540   0.878   0.533  1.00  0.00           O  
HETATM    3  C2  UNL     1      -7.269   0.665  -0.032  1.00  0.00           C  
HETATM    4  C3  UNL     1      -7.068   0.800  -1.377  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.798   0.589  -1.948  1.00  0.00           C  
HETATM    6  O2  UNL     1      -5.622   0.728  -3.284  1.00  0.00           O  
HETATM    7  C5  UNL     1      -4.775   0.240  -1.068  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.508   0.020  -1.527  1.00  0.00           C  
HETATM    9  O3  UNL     1      -3.183   0.105  -2.736  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.507  -0.327  -0.593  1.00  0.00           C  
HETATM   11  O4  UNL     1      -1.253  -0.517  -1.106  1.00  0.00           O  
HETATM   12  C8  UNL     1      -0.333   0.589  -1.087  1.00  0.00           C  
HETATM   13  O5  UNL     1       0.938   0.096  -1.146  1.00  0.00           O  
HETATM   14  C9  UNL     1       1.961   0.978  -0.989  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.096   0.841  -1.973  1.00  0.00           C  
HETATM   16  O6  UNL     1       3.756  -0.344  -1.988  1.00  0.00           O  
HETATM   17  C11 UNL     1       4.392  -0.753  -0.859  1.00  0.00           C  
HETATM   18  O7  UNL     1       5.787  -0.774  -1.031  1.00  0.00           O  
HETATM   19  C12 UNL     1       6.397  -0.552   0.204  1.00  0.00           C  
HETATM   20  C13 UNL     1       7.876  -0.730   0.112  1.00  0.00           C  
HETATM   21  C14 UNL     1       5.821  -1.432   1.275  1.00  0.00           C  
HETATM   22  O8  UNL     1       5.125  -0.669   2.209  1.00  0.00           O  
HETATM   23  C15 UNL     1       4.957  -2.534   0.714  1.00  0.00           C  
HETATM   24  O9  UNL     1       5.754  -3.627   0.296  1.00  0.00           O  
HETATM   25  C16 UNL     1       3.990  -2.103  -0.341  1.00  0.00           C  
HETATM   26  O10 UNL     1       4.067  -3.076  -1.371  1.00  0.00           O  
HETATM   27  C17 UNL     1       1.484   2.434  -1.118  1.00  0.00           C  
HETATM   28  O11 UNL     1       0.928   2.905   0.048  1.00  0.00           O  
HETATM   29  C18 UNL     1       0.609   2.538  -2.318  1.00  0.00           C  
HETATM   30  O12 UNL     1       0.149   3.858  -2.483  1.00  0.00           O  
HETATM   31  C19 UNL     1      -0.587   1.594  -2.179  1.00  0.00           C  
HETATM   32  O13 UNL     1      -1.631   2.423  -1.753  1.00  0.00           O  
HETATM   33  C20 UNL     1      -2.773  -0.450   0.728  1.00  0.00           C  
HETATM   34  C21 UNL     1      -1.796  -0.807   1.721  1.00  0.00           C  
HETATM   35  C22 UNL     1      -2.177  -0.580   3.058  1.00  0.00           C  
HETATM   36  C23 UNL     1      -1.403  -0.904   4.139  1.00  0.00           C  
HETATM   37  C24 UNL     1      -0.170  -1.492   3.883  1.00  0.00           C  
HETATM   38  O14 UNL     1       0.662  -1.843   4.941  1.00  0.00           O  
HETATM   39  C25 UNL     1       0.265  -1.743   2.609  1.00  0.00           C  
HETATM   40  O15 UNL     1       1.498  -2.332   2.343  1.00  0.00           O  
HETATM   41  C26 UNL     1      -0.590  -1.380   1.558  1.00  0.00           C  
HETATM   42  O16 UNL     1      -4.040  -0.217   1.108  1.00  0.00           O  
HETATM   43  C27 UNL     1      -4.998   0.108   0.295  1.00  0.00           C  
HETATM   44  C28 UNL     1      -6.250   0.320   0.826  1.00  0.00           C  
HETATM   45  O17 UNL     1      -6.430   0.178   2.188  1.00  0.00           O  
HETATM   46  H1  UNL     1      -9.814   0.455  -1.083  1.00  0.00           H  
HETATM   47  H2  UNL     1     -10.496   1.443   0.284  1.00  0.00           H  
HETATM   48  H3  UNL     1      -9.375   2.182  -0.882  1.00  0.00           H  
HETATM   49  H4  UNL     1      -7.865   1.071  -2.055  1.00  0.00           H  
HETATM   50  H5  UNL     1      -4.869   0.634  -3.856  1.00  0.00           H  
HETATM   51  H6  UNL     1      -0.583   1.135  -0.129  1.00  0.00           H  
HETATM   52  H7  UNL     1       2.418   0.903   0.046  1.00  0.00           H  
HETATM   53  H8  UNL     1       3.840   1.676  -1.839  1.00  0.00           H  
HETATM   54  H9  UNL     1       2.646   1.001  -2.999  1.00  0.00           H  
HETATM   55  H10 UNL     1       4.219   0.006  -0.062  1.00  0.00           H  
HETATM   56  H11 UNL     1       6.183   0.503   0.468  1.00  0.00           H  
HETATM   57  H12 UNL     1       8.159  -1.798   0.151  1.00  0.00           H  
HETATM   58  H13 UNL     1       8.206  -0.294  -0.872  1.00  0.00           H  
HETATM   59  H14 UNL     1       8.396  -0.122   0.907  1.00  0.00           H  
HETATM   60  H15 UNL     1       6.659  -1.916   1.814  1.00  0.00           H  
HETATM   61  H16 UNL     1       4.211  -1.061   2.386  1.00  0.00           H  
HETATM   62  H17 UNL     1       4.364  -2.951   1.570  1.00  0.00           H  
HETATM   63  H18 UNL     1       6.345  -3.315  -0.453  1.00  0.00           H  
HETATM   64  H19 UNL     1       2.933  -2.085   0.050  1.00  0.00           H  
HETATM   65  H20 UNL     1       3.745  -2.712  -2.232  1.00  0.00           H  
HETATM   66  H21 UNL     1       2.397   3.072  -1.303  1.00  0.00           H  
HETATM   67  H22 UNL     1       1.563   2.676   0.782  1.00  0.00           H  
HETATM   68  H23 UNL     1       1.173   2.311  -3.221  1.00  0.00           H  
HETATM   69  H24 UNL     1       0.976   4.390  -2.703  1.00  0.00           H  
HETATM   70  H25 UNL     1      -0.723   1.130  -3.144  1.00  0.00           H  
HETATM   71  H26 UNL     1      -1.898   3.088  -2.429  1.00  0.00           H  
HETATM   72  H27 UNL     1      -3.136  -0.121   3.280  1.00  0.00           H  
HETATM   73  H28 UNL     1      -1.732  -0.714   5.166  1.00  0.00           H  
HETATM   74  H29 UNL     1       0.344  -1.658   5.879  1.00  0.00           H  
HETATM   75  H30 UNL     1       2.081  -2.578   3.131  1.00  0.00           H  
HETATM   76  H31 UNL     1      -0.246  -1.615   0.586  1.00  0.00           H  
HETATM   77  H32 UNL     1      -7.328   0.323   2.618  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3
CONECT    3    4    4   44
CONECT    4    5   49
CONECT    5    6    7    7
CONECT    6   50
CONECT    7    8   43
CONECT    8    9    9   10
CONECT   10   11   33   33
CONECT   11   12
CONECT   12   13   31   51
CONECT   13   14
CONECT   14   15   27   52
CONECT   15   16   53   54
CONECT   16   17
CONECT   17   18   25   55
CONECT   18   19
CONECT   19   20   21   56
CONECT   20   57   58   59
CONECT   21   22   23   60
CONECT   22   61
CONECT   23   24   25   62
CONECT   24   63
CONECT   25   26   64
CONECT   26   65
CONECT   27   28   29   66
CONECT   28   67
CONECT   29   30   31   68
CONECT   30   69
CONECT   31   32   70
CONECT   32   71
CONECT   33   34   42
CONECT   34   35   35   41
CONECT   35   36   72
CONECT   36   37   37   73
CONECT   37   38   39
CONECT   38   74
CONECT   39   40   41   41
CONECT   40   75
CONECT   41   76
CONECT   42   43
CONECT   43   44   44
CONECT   44   45
CONECT   45   77
END

HMDB0037358
     RDKit          3D
Ranupenin 3-rutinoside
 77 81  0  0  0  0  0  0  0  0999 V2000
   -9.6060    1.2392   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5402    0.8782    0.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2685    0.6654   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0680    0.8001   -1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7976    0.5893   -1.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6221    0.7282   -3.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7745    0.2404   -1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5083    0.0201   -1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1831    0.1046   -2.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071   -0.3267   -0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2534   -0.5169   -1.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330    0.5892   -1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375    0.0960   -1.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9607    0.9778   -0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0962    0.8415   -1.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558   -0.3442   -1.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923   -0.7530   -0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7873   -0.7744   -1.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968   -0.5518    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8763   -0.7296    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8208   -1.4319    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249   -0.6688    2.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568   -2.5339    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7540   -3.6265    0.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9901   -2.1029   -0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0672   -3.0759   -1.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    2.4337   -1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276    2.9054    0.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088    2.5383   -2.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491    3.8579   -2.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    1.5935   -2.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306    2.4234   -1.7533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732   -0.4499    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965   -0.8071    1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773   -0.5801    3.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025   -0.9044    4.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695   -1.4924    3.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624   -1.8435    4.9412 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654   -1.7431    2.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980   -2.3318    2.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902   -1.3801    1.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0402   -0.2172    1.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9979    0.1080    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2496    0.3198    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4301    0.1777    2.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8138    0.4549   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4964    1.4425    0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3750    2.1819   -0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8650    1.0711   -2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8685    0.6336   -3.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831    1.1354   -0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179    0.9026    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396    1.6761   -1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462    1.0015   -2.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2193    0.0061   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1825    0.5035    0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1592   -1.7978    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2056   -0.2935   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3960   -0.1221    0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6594   -1.9158    1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2108   -1.0613    2.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3643   -2.9512    1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3454   -3.3152   -0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9333   -2.0850    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450   -2.7124   -2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3969    3.0718   -1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5625    2.6759    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731    2.3113   -3.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9764    4.3897   -2.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234    1.1297   -3.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8976    3.0883   -2.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355   -0.1214    3.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319   -0.7145    5.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442   -1.6584    5.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810   -2.5776    3.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460   -1.6149    0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3283    0.3235    2.6183 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
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  4 49  1  0
  6 50  1  0
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 19 56  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₃₂O₁₇

Average Molecular Weight

640.5435

Monoisotopic Molecular Weight

640.163949598

IUPAC Name

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

Traditional Name

2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-methoxy-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]chromen-4-one

CAS Registry Number

85122-22-1

SMILES

COC1=C(O)C2=C(C(O)=C1)C(=O)C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)=C(O2)C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C28H32O17/c1-8-16(32)20(36)22(38)27(42-8)41-7-14-17(33)21(37)23(39)28(43-14)45-26-19(35)15-12(31)6-13(40-2)18(34)25(15)44-24(26)9-3-4-10(29)11(30)5-9/h3-6,8,14,16-17,20-23,27-34,36-39H,7H2,1-2H3

InChI Key

AWDJLPGVCMQRAF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037358)
Cytoplasm (HMDB: HMDB0037358)

Cytoplasm (HMDB: HMDB0037358)
Extracellular (HMDB: HMDB0037358)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037358)

Source

Exogenous

Food

Food (HMDB: HMDB0037358)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0037358)

Not Available

Nutrient (HMDB: HMDB0037358)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	3.42 g/L	ALOGPS
logP	0.25	ALOGPS
logP	-1	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	8.29	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	274.75 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	146.61 m³·mol⁻¹	ChemAxon
Polarizability	60.95 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]+	241.596	31661259
DarkChem	[M-H]-	231.103	31661259
DeepCCS	[M+H]+	235.58	30932474
DeepCCS	[M-H]-	233.695	30932474
DeepCCS	[M-2H]-	266.934	30932474
DeepCCS	[M+Na]+	241.321	30932474
AllCCS	[M+H]+	236.7	32859911
AllCCS	[M+H-H2O]+	235.7	32859911
AllCCS	[M+NH4]+	237.6	32859911
AllCCS	[M+Na]+	237.9	32859911
AllCCS	[M-H]-	234.1	32859911
AllCCS	[M+Na-2H]-	236.7	32859911
AllCCS	[M+HCOO]-	239.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ranupenin 3-rutinoside	COC1=C(O)C2=C(C(O)=C1)C(=O)C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)=C(O2)C1=CC(O)=C(O)C=C1	6214.7	Standard polar	33892256
Ranupenin 3-rutinoside	COC1=C(O)C2=C(C(O)=C1)C(=O)C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)=C(O2)C1=CC(O)=C(O)C=C1	5271.6	Standard non polar	33892256
Ranupenin 3-rutinoside	COC1=C(O)C2=C(C(O)=C1)C(=O)C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)=C(O2)C1=CC(O)=C(O)C=C1	5770.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ranupenin 3-rutinoside,1TMS,isomer #1	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C	5621.4	Semi standard non polar	33892256
Ranupenin 3-rutinoside,1TMS,isomer #10	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1O	5681.4	Semi standard non polar	33892256
Ranupenin 3-rutinoside,1TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5685.9	Semi standard non polar	33892256
Ranupenin 3-rutinoside,1TMS,isomer #3	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5664.2	Semi standard non polar	33892256
Ranupenin 3-rutinoside,1TMS,isomer #4	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5640.5	Semi standard non polar	33892256
Ranupenin 3-rutinoside,1TMS,isomer #5	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5659.6	Semi standard non polar	33892256
Ranupenin 3-rutinoside,1TMS,isomer #6	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5661.9	Semi standard non polar	33892256
Ranupenin 3-rutinoside,1TMS,isomer #7	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5656.7	Semi standard non polar	33892256
Ranupenin 3-rutinoside,1TMS,isomer #8	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5682.8	Semi standard non polar	33892256
Ranupenin 3-rutinoside,1TMS,isomer #9	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1O	5669.8	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C	5521.3	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #10	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5522.8	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #11	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5481.6	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #12	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5516.8	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #13	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5526.4	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #14	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5507.2	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #15	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5544.6	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #16	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1O	5508.0	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #17	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1O	5488.7	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #18	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5529.8	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #19	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5522.4	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #2	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C	5516.1	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #20	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5527.2	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #21	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5512.1	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #22	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5542.3	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #23	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1O	5492.9	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #24	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1O	5470.8	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #25	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5533.8	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #26	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5499.1	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #27	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5478.2	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #28	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5518.4	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #29	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1O	5440.5	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #3	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C	5479.7	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #30	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1O	5410.9	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #31	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5525.5	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #32	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5511.1	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #33	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5545.2	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #34	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1O	5486.3	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #35	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1O	5461.2	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #36	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5544.0	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #37	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5561.1	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #38	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1O	5500.7	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #39	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1O	5478.0	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #4	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C	5505.6	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #40	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5560.0	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #41	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1O	5474.9	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #42	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1O	5452.7	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #43	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1O	5518.7	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #44	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1O	5500.9	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #45	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1O	5497.9	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #5	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C	5520.4	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #6	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C	5508.2	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #7	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C	5539.2	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #8	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1O[Si](C)(C)C	5493.6	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TMS,isomer #9	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1O[Si](C)(C)C	5477.4	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C	5354.8	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #10	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C	5347.0	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #100	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1O	5257.2	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #101	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5358.4	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #102	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5395.2	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #103	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1O	5318.2	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #104	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1O	5292.0	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #105	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5373.5	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #106	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1O	5274.9	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #107	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1O	5248.2	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #108	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1O	5336.0	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #109	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1O	5311.6	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #11	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C	5385.8	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #110	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1O	5316.8	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #111	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5469.8	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #112	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1O	5316.3	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #113	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1O	5294.3	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #114	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1O	5361.0	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #115	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1O	5341.7	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #116	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1O	5347.0	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #117	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1O	5340.1	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #118	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1O	5318.7	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #119	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1O	5308.9	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #12	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C	5360.8	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #120	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1O	5368.5	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #13	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C	5399.5	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #14	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1O[Si](C)(C)C	5319.1	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #15	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1O[Si](C)(C)C	5294.2	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #16	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C	5342.6	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #17	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C	5326.0	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #18	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C	5297.7	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #19	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C	5341.3	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C	5287.5	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #20	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1O[Si](C)(C)C	5234.9	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #21	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1O[Si](C)(C)C	5204.3	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #22	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C	5359.0	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #23	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C	5329.7	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #24	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C	5376.9	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #25	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1O[Si](C)(C)C	5294.0	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #26	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1O[Si](C)(C)C	5267.3	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #27	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C	5383.4	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #28	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C	5427.3	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #29	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1O[Si](C)(C)C	5327.9	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C	5327.7	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #30	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1O[Si](C)(C)C	5304.2	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #31	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C	5399.6	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #32	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1O[Si](C)(C)C	5279.7	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #33	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1O[Si](C)(C)C	5257.8	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #34	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1O[Si](C)(C)C	5348.9	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #35	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1O[Si](C)(C)C	5329.8	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #36	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1O[Si](C)(C)C	5330.2	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #37	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5322.2	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #38	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5329.5	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #39	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5367.0	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #4	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C	5359.2	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #40	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5341.5	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #41	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5377.4	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #42	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1O	5312.0	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #43	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1O	5285.7	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #44	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5324.4	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #45	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5307.9	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #46	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5276.3	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #47	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5322.5	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #48	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1O	5211.6	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #49	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1O	5180.8	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #5	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C	5334.1	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #50	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5341.4	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #51	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5315.5	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #52	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5356.7	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #53	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1O	5272.1	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #54	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1O	5243.7	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #55	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5358.5	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #56	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5396.6	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #57	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1O	5319.4	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #58	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1O	5292.9	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #59	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5376.4	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #6	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C	5375.9	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #60	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1O	5273.2	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #61	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1O	5250.4	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #62	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1O	5340.0	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #63	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1O	5316.7	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #64	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1O	5322.5	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #65	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5363.3	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #66	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5347.5	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #67	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5320.4	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #68	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5363.0	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #69	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1O	5279.0	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #7	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1O[Si](C)(C)C	5289.4	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #70	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1O	5249.3	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #71	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5356.8	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #72	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5327.6	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #73	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5368.8	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #74	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1O	5288.2	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #75	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1O	5257.8	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #76	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5374.8	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #77	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5414.1	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #78	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1O	5341.2	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #79	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1O	5316.4	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #8	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1O[Si](C)(C)C	5267.4	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #80	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5392.6	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #81	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1O	5298.3	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #82	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1O	5273.5	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #83	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1O	5355.1	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #84	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1O	5331.9	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #85	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1O	5336.8	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #86	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5362.0	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #87	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5330.2	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #88	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5373.5	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #89	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1O	5291.5	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #9	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C	5342.7	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #90	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1O	5261.5	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #91	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5326.2	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #92	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5364.8	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #93	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1O	5270.8	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #94	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1O	5238.4	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #95	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5341.5	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #96	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1O	5221.4	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #97	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1O	5189.0	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #98	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1O	5286.7	Semi standard non polar	33892256
Ranupenin 3-rutinoside,3TMS,isomer #99	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1O	5259.3	Semi standard non polar	33892256
Ranupenin 3-rutinoside,1TBDMS,isomer #1	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C(C)(C)C	5823.9	Semi standard non polar	33892256
Ranupenin 3-rutinoside,1TBDMS,isomer #10	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1O	5865.7	Semi standard non polar	33892256
Ranupenin 3-rutinoside,1TBDMS,isomer #2	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5847.5	Semi standard non polar	33892256
Ranupenin 3-rutinoside,1TBDMS,isomer #3	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5897.9	Semi standard non polar	33892256
Ranupenin 3-rutinoside,1TBDMS,isomer #4	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5872.8	Semi standard non polar	33892256
Ranupenin 3-rutinoside,1TBDMS,isomer #5	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5885.6	Semi standard non polar	33892256
Ranupenin 3-rutinoside,1TBDMS,isomer #6	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5885.3	Semi standard non polar	33892256
Ranupenin 3-rutinoside,1TBDMS,isomer #7	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5888.2	Semi standard non polar	33892256
Ranupenin 3-rutinoside,1TBDMS,isomer #8	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5906.9	Semi standard non polar	33892256
Ranupenin 3-rutinoside,1TBDMS,isomer #9	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1O	5850.2	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C(C)(C)C	5865.3	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #10	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5891.3	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #11	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5832.5	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #12	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5848.4	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #13	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5881.1	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #14	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5883.4	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #15	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5900.7	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #16	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1O	5885.7	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #17	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1O	5858.4	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #18	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5880.9	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #19	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5871.5	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #2	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C(C)(C)C	5883.9	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #20	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5890.7	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #21	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5897.3	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #22	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5911.5	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #23	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1O	5877.2	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #24	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1O	5847.0	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #25	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5864.6	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #26	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5840.7	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #27	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5838.1	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #28	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5861.2	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #29	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1O	5819.5	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #3	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C(C)(C)C	5830.8	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #30	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1O	5784.6	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #31	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5858.9	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #32	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5853.8	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #33	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5881.6	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #34	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1O	5831.6	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #35	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1O	5799.0	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #36	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5909.5	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #37	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5928.3	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #38	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1O	5873.3	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #39	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1O	5843.4	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #4	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C(C)(C)C	5848.1	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #40	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O	5920.8	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #41	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1O	5876.6	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #42	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1O	5847.2	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #43	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1O	5890.8	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #44	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1O	5863.1	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #45	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1O	5854.3	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #5	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C(C)(C)C	5872.5	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #6	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C(C)(C)C	5875.5	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #7	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1O[Si](C)(C)C(C)(C)C	5896.6	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #8	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1O[Si](C)(C)C(C)(C)C	5862.5	Semi standard non polar	33892256
Ranupenin 3-rutinoside,2TBDMS,isomer #9	COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1O[Si](C)(C)C(C)(C)C	5835.7	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 - Ranupenin 3-rutinoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05i0-9542218000-ef8c08f694551be272aa	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ranupenin 3-rutinoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ranupenin 3-rutinoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ranupenin 3-rutinoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ranupenin 3-rutinoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ranupenin 3-rutinoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ranupenin 3-rutinoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ranupenin 3-rutinoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ranupenin 3-rutinoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ranupenin 3-rutinoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ranupenin 3-rutinoside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ranupenin 3-rutinoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ranupenin 3-rutinoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ranupenin 3-rutinoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ranupenin 3-rutinoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ranupenin 3-rutinoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ranupenin 3-rutinoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ranupenin 3-rutinoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ranupenin 3-rutinoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ranupenin 3-rutinoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ranupenin 3-rutinoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ranupenin 3-rutinoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ranupenin 3-rutinoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ranupenin 3-rutinoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ranupenin 3-rutinoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	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 - Ranupenin 3-rutinoside 10V, Positive-QTOF	splash10-0089-0109106000-55f0ff8ffcc679efa821	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ranupenin 3-rutinoside 20V, Positive-QTOF	splash10-001i-0209100000-d538eaed4c12136518b2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ranupenin 3-rutinoside 40V, Positive-QTOF	splash10-00m0-1906000000-59ee4a6838e4542b3058	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ranupenin 3-rutinoside 10V, Negative-QTOF	splash10-0019-4428219000-a19c86d2a652eb97675e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ranupenin 3-rutinoside 20V, Negative-QTOF	splash10-01q9-2419002000-f9b24fde111c56d4c95d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ranupenin 3-rutinoside 40V, Negative-QTOF	splash10-05ur-4946000000-fe01e266c66109bdb5c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ranupenin 3-rutinoside 10V, Positive-QTOF	splash10-001i-0009002000-897605fa5369dce08fd4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ranupenin 3-rutinoside 20V, Positive-QTOF	splash10-000x-0009009000-53bcf8ce0c9cd86a240c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ranupenin 3-rutinoside 40V, Positive-QTOF	splash10-001i-0009000000-2211a8b66d5705a6bfd7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ranupenin 3-rutinoside 10V, Negative-QTOF	splash10-000i-0000009000-9787801aecb6e7be84d5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ranupenin 3-rutinoside 20V, Negative-QTOF	splash10-0019-0005009000-e98f5fa901e844a817e9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ranupenin 3-rutinoside 40V, Negative-QTOF	splash10-001i-0009000000-668c12e7deae19c605d5	2021-09-23	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

FDB016385

KNApSAcK ID

C00005701

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

74978543

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 Ranupenin 3-rutinoside (HMDB0037358)

MOL for HMDB0037358 (Ranupenin 3-rutinoside)

3D MOL for HMDB0037358 (Ranupenin 3-rutinoside)

3D SDF for HMDB0037358 (Ranupenin 3-rutinoside)

3D-SDF for HMDB0037358 (Ranupenin 3-rutinoside)

PDB for HMDB0037358 (Ranupenin 3-rutinoside)

3D PDB for HMDB0037358 (Ranupenin 3-rutinoside)

SMILES for HMDB0037358 (Ranupenin 3-rutinoside)

INCHI for HMDB0037358 (Ranupenin 3-rutinoside)

Structure for HMDB0037358 (Ranupenin 3-rutinoside)

3D Structure for HMDB0037358 (Ranupenin 3-rutinoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra