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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:29:47 UTC

Update Date

2022-03-07 02:54:10 UTC

HMDB ID

HMDB0034611

Secondary Accession Numbers

HMDB34611

Metabolite Identification

Common Name

Rutaretin 9-rutinoside

Description

Rutaretin 9-rutinoside belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. Based on a literature review very few articles have been published on Rutaretin 9-rutinoside.

Structure

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


  Mrv0541 05061307572D          

 40 44  0  0  0  0            999 V2000
   -5.0747    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3602    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3602    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  9  1  1  0  0  0  0
 10  4  1  0  0  0  0
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 39 21  1  0  0  0  0
 40 23  1  0  0  0  0
 40 25  1  0  0  0  0
M  END

HMDB0034611
     RDKit          3D
Rutaretin 9-rutinoside
 74 78  0  0  0  0  0  0  0  0999 V2000
    2.2276    0.9195   -4.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061307572D          

 40 44  0  0  0  0            999 V2000
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    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  9  1  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 14  5  1  0  0  0  0
 15  9  1  0  0  0  0
 16 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  2  0  0  0  0
 23 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26  2  1  0  0  0  0
 26  3  1  0  0  0  0
 26 13  1  0  0  0  0
 27 14  2  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 32 19  1  0  0  0  0
 33 20  1  0  0  0  0
 34 26  1  0  0  0  0
 35  8  1  0  0  0  0
 35 24  1  0  0  0  0
 36  9  1  0  0  0  0
 36 24  1  0  0  0  0
 37 12  1  0  0  0  0
 37 25  1  0  0  0  0
 38 13  1  0  0  0  0
 38 22  1  0  0  0  0
 39 14  1  0  0  0  0
 39 21  1  0  0  0  0
 40 23  1  0  0  0  0
 40 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034611

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OCC2OC(OC3=C4OC(=O)C=CC4=CC4=C3OC(C4)C(C)(C)O)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O14/c1-9-15(28)17(30)19(32)24(36-9)35-8-12-16(29)18(31)20(33)25(37-12)40-23-21-10(4-5-14(27)39-21)6-11-7-13(26(2,3)34)38-22(11)23/h4-6,9,12-13,15-20,24-25,28-34H,7-8H2,1-3H3

> <INCHI_KEY>
BXZHQIFYFLLPME-UHFFFAOYSA-N

> <FORMULA>
C26H34O14

> <MOLECULAR_WEIGHT>
570.5398

> <EXACT_MASS>
570.194855796

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
56.06260194233434

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-hydroxypropan-2-yl)-9-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2H,3H,7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-1.5631654870000007

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.435275935775927

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.910159421004165

> <JCHEM_PKA_STRONGEST_BASIC>
-3.106456927325268

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999995

> <JCHEM_REFRACTIVITY>
131.33579999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-hydroxypropan-2-yl)-9-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2H,3H-furo[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034611
     RDKit          3D
Rutaretin 9-rutinoside
 74 78  0  0  0  0  0  0  0  0999 V2000
    2.2276    0.9195   -4.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035    0.5486   -3.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0623   -0.3216   -2.2022 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490   -0.3171   -1.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2990    0.4700   -0.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9638    0.1318    1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848   -0.9271    1.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -0.7350    0.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793   -1.3534    1.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925   -0.3894    2.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4445   -0.2575    2.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0221    0.4820    1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967    0.5799    0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1651   -0.0635    1.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167   -0.8109    2.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4333   -1.4386    3.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8222   -2.1816    4.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4426   -2.2308    4.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9202   -2.9140    5.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7350   -1.6116    3.9452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2363   -0.8910    2.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7227    1.4291   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888    1.2629   -1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200    2.3775   -2.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324    2.0889   -2.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881    3.7321   -1.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464    2.3686   -3.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4780    1.2272   -0.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683   -2.4764    2.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8268   -3.4825    2.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145   -3.1880    1.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619   -4.3621    1.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869   -2.3497    1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731   -2.5246    1.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2740    0.0979   -1.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7191   -0.8064   -2.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3331    1.4745   -2.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5545    2.4458   -1.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979    1.8032   -2.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987    2.7192   -2.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3972    1.3983   -3.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154    1.7147   -4.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240    0.0657   -4.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1180    0.0111   -3.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711   -1.3593   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    1.0827    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8478   -0.0479    1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261   -0.8836    2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353   -1.8312    0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2529    0.0467    1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4809   -1.3299    3.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4270   -2.6835    5.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5829    1.0592   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9251    2.4729    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5787    0.3103   -1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069    2.7757   -3.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462    1.0531   -3.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623    2.2431   -2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381    3.7555   -0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132    4.2499   -1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0695    4.3467   -1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2432    2.3371   -2.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074   -2.0771    3.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299   -4.2782    1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883   -3.5352    2.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8748   -4.4987    0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687   -2.6959    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229   -2.8630    2.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9098   -0.0480   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1556   -1.6331   -2.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    1.5785   -2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8300    3.2729   -1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746    2.3264   -3.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154    3.1382   -2.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 23 28  1  0
  9 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
  4 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39  2  1  0
 33  7  1  0
 21 11  1  0
 28 12  1  0
 21 15  2  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  4 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  9 49  1  0
 14 50  1  0
 16 51  1  0
 17 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  1  0
 36 70  1  0
 37 71  1  0
 38 72  1  0
 39 73  1  0
 40 74  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -9.473   6.693   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.253   2.843   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.713   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.804   5.923   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.139   5.923   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.471   6.693   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.139   4.383   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.471   8.233   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.805   3.613   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.137   9.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.472   4.383   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.197   8.233   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.472   5.923   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.197   6.693   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.865   4.383   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -9.473   3.613   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.804   9.003   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -6.805   2.073   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -0.137  10.543   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.138   3.613   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.530   9.003   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -2.713   4.383   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.138   6.693   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -6.805   6.693   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.137   5.923   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   26                                                            
CONECT    3   26                                                            
CONECT    4    5   10                                                       
CONECT    5    4   14                                                       
CONECT    6   10   11                                                       
CONECT    7   11   13                                                       
CONECT    8   12   35                                                       
CONECT    9    1   15   36                                                  
CONECT   10    4    6   21                                                  
CONECT   11    6    7   22                                                  
CONECT   12    8   16   37                                                  
CONECT   13    7   26   38                                                  
CONECT   14    5   27   39                                                  
CONECT   15    9   17   28                                                  
CONECT   16   12   18   29                                                  
CONECT   17   15   19   30                                                  
CONECT   18   16   20   31                                                  
CONECT   19   17   24   32                                                  
CONECT   20   18   25   33                                                  
CONECT   21   10   23   39                                                  
CONECT   22   11   23   38                                                  
CONECT   23   21   22   40                                                  
CONECT   24   19   35   36                                                  
CONECT   25   20   37   40                                                  
CONECT   26    2    3   13   34                                             
CONECT   27   14                                                            
CONECT   28   15                                                            
CONECT   29   16                                                            
CONECT   30   17                                                            
CONECT   31   18                                                            
CONECT   32   19                                                            
CONECT   33   20                                                            
CONECT   34   26                                                            
CONECT   35    8   24                                                       
CONECT   36    9   24                                                       
CONECT   37   12   25                                                       
CONECT   38   13   22                                                       
CONECT   39   14   21                                                       
CONECT   40   23   25                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

COMPND    HMDB0034611
HETATM    1  C1  UNL     1       2.228   0.920  -4.083  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.404   0.549  -3.194  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.062  -0.322  -2.202  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.849  -0.317  -1.070  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.299   0.470  -0.146  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.964   0.132   1.091  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.985  -0.927   1.385  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.744  -0.735   0.790  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.279  -1.353   1.488  1.00  0.00           C  
HETATM   10  O4  UNL     1      -1.093  -0.389   2.129  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.445  -0.257   2.027  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.022   0.482   1.022  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.397   0.580   0.969  1.00  0.00           C  
HETATM   14  C10 UNL     1      -5.165  -0.064   1.921  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.617  -0.811   2.938  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.433  -1.439   3.869  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.822  -2.182   4.875  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.443  -2.231   4.859  1.00  0.00           C  
HETATM   19  O5  UNL     1      -2.920  -2.914   5.791  1.00  0.00           O  
HETATM   20  O6  UNL     1      -2.735  -1.612   3.945  1.00  0.00           O  
HETATM   21  C15 UNL     1      -3.236  -0.891   2.965  1.00  0.00           C  
HETATM   22  C16 UNL     1      -4.723   1.429  -0.204  1.00  0.00           C  
HETATM   23  C17 UNL     1      -3.489   1.263  -1.063  1.00  0.00           C  
HETATM   24  C18 UNL     1      -3.320   2.377  -2.050  1.00  0.00           C  
HETATM   25  C19 UNL     1      -2.032   2.089  -2.832  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.188   3.732  -1.435  1.00  0.00           C  
HETATM   27  O7  UNL     1      -4.346   2.369  -3.010  1.00  0.00           O  
HETATM   28  O8  UNL     1      -2.478   1.227  -0.060  1.00  0.00           O  
HETATM   29  C21 UNL     1       0.168  -2.476   2.370  1.00  0.00           C  
HETATM   30  O9  UNL     1      -0.827  -3.482   2.473  1.00  0.00           O  
HETATM   31  C22 UNL     1       1.415  -3.188   1.985  1.00  0.00           C  
HETATM   32  O10 UNL     1       1.162  -4.362   1.279  1.00  0.00           O  
HETATM   33  C23 UNL     1       2.387  -2.350   1.166  1.00  0.00           C  
HETATM   34  O11 UNL     1       3.673  -2.525   1.665  1.00  0.00           O  
HETATM   35  C24 UNL     1       5.274   0.098  -1.455  1.00  0.00           C  
HETATM   36  O12 UNL     1       5.719  -0.806  -2.406  1.00  0.00           O  
HETATM   37  C25 UNL     1       5.333   1.475  -2.023  1.00  0.00           C  
HETATM   38  O13 UNL     1       5.554   2.446  -1.032  1.00  0.00           O  
HETATM   39  C26 UNL     1       4.098   1.803  -2.794  1.00  0.00           C  
HETATM   40  O14 UNL     1       3.299   2.719  -2.118  1.00  0.00           O  
HETATM   41  H1  UNL     1       1.397   1.398  -3.537  1.00  0.00           H  
HETATM   42  H2  UNL     1       2.615   1.715  -4.782  1.00  0.00           H  
HETATM   43  H3  UNL     1       1.824   0.066  -4.658  1.00  0.00           H  
HETATM   44  H4  UNL     1       4.118   0.011  -3.889  1.00  0.00           H  
HETATM   45  H5  UNL     1       3.971  -1.359  -0.724  1.00  0.00           H  
HETATM   46  H6  UNL     1       2.530   1.083   1.572  1.00  0.00           H  
HETATM   47  H7  UNL     1       3.848  -0.048   1.781  1.00  0.00           H  
HETATM   48  H8  UNL     1       1.726  -0.884   2.519  1.00  0.00           H  
HETATM   49  H9  UNL     1      -0.935  -1.831   0.726  1.00  0.00           H  
HETATM   50  H10 UNL     1      -6.253   0.047   1.835  1.00  0.00           H  
HETATM   51  H11 UNL     1      -6.481  -1.330   3.782  1.00  0.00           H  
HETATM   52  H12 UNL     1      -5.427  -2.683   5.615  1.00  0.00           H  
HETATM   53  H13 UNL     1      -5.583   1.059  -0.789  1.00  0.00           H  
HETATM   54  H14 UNL     1      -4.925   2.473   0.066  1.00  0.00           H  
HETATM   55  H15 UNL     1      -3.579   0.310  -1.621  1.00  0.00           H  
HETATM   56  H16 UNL     1      -1.907   2.776  -3.683  1.00  0.00           H  
HETATM   57  H17 UNL     1      -2.046   1.053  -3.230  1.00  0.00           H  
HETATM   58  H18 UNL     1      -1.162   2.243  -2.161  1.00  0.00           H  
HETATM   59  H19 UNL     1      -3.238   3.755  -0.326  1.00  0.00           H  
HETATM   60  H20 UNL     1      -2.313   4.250  -1.844  1.00  0.00           H  
HETATM   61  H21 UNL     1      -4.070   4.347  -1.772  1.00  0.00           H  
HETATM   62  H22 UNL     1      -5.243   2.337  -2.586  1.00  0.00           H  
HETATM   63  H23 UNL     1       0.307  -2.077   3.393  1.00  0.00           H  
HETATM   64  H24 UNL     1      -0.630  -4.278   1.953  1.00  0.00           H  
HETATM   65  H25 UNL     1       1.988  -3.535   2.900  1.00  0.00           H  
HETATM   66  H26 UNL     1       1.875  -4.499   0.609  1.00  0.00           H  
HETATM   67  H27 UNL     1       2.269  -2.696   0.130  1.00  0.00           H  
HETATM   68  H28 UNL     1       3.623  -2.863   2.598  1.00  0.00           H  
HETATM   69  H29 UNL     1       5.910  -0.048  -0.551  1.00  0.00           H  
HETATM   70  H30 UNL     1       5.156  -1.633  -2.451  1.00  0.00           H  
HETATM   71  H31 UNL     1       6.208   1.579  -2.725  1.00  0.00           H  
HETATM   72  H32 UNL     1       5.830   3.273  -1.537  1.00  0.00           H  
HETATM   73  H33 UNL     1       4.375   2.326  -3.761  1.00  0.00           H  
HETATM   74  H34 UNL     1       2.615   3.138  -2.689  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   39   44
CONECT    3    4
CONECT    4    5   35   45
CONECT    5    6
CONECT    6    7   46   47
CONECT    7    8   33   48
CONECT    8    9
CONECT    9   10   29   49
CONECT   10   11
CONECT   11   12   12   21
CONECT   12   13   28
CONECT   13   14   14   22
CONECT   14   15   50
CONECT   15   16   21   21
CONECT   16   17   17   51
CONECT   17   18   52
CONECT   18   19   19   20
CONECT   20   21
CONECT   22   23   53   54
CONECT   23   24   28   55
CONECT   24   25   26   27
CONECT   25   56   57   58
CONECT   26   59   60   61
CONECT   27   62
CONECT   29   30   31   63
CONECT   30   64
CONECT   31   32   33   65
CONECT   32   66
CONECT   33   34   67
CONECT   34   68
CONECT   35   36   37   69
CONECT   36   70
CONECT   37   38   39   71
CONECT   38   72
CONECT   39   40   73
CONECT   40   74
END

HMDB0034611
     RDKit          3D
Rutaretin 9-rutinoside
 74 78  0  0  0  0  0  0  0  0999 V2000
    2.2276    0.9195   -4.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035    0.5486   -3.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0623   -0.3216   -2.2022 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490   -0.3171   -1.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2990    0.4700   -0.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9638    0.1318    1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848   -0.9271    1.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -0.7350    0.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793   -1.3534    1.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925   -0.3894    2.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4445   -0.2575    2.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0221    0.4820    1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967    0.5799    0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1651   -0.0635    1.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167   -0.8109    2.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4333   -1.4386    3.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8222   -2.1816    4.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4426   -2.2308    4.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9202   -2.9140    5.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7350   -1.6116    3.9452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2363   -0.8910    2.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7227    1.4291   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888    1.2629   -1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200    2.3775   -2.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324    2.0889   -2.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881    3.7321   -1.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464    2.3686   -3.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4780    1.2272   -0.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683   -2.4764    2.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8268   -3.4825    2.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145   -3.1880    1.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619   -4.3621    1.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869   -2.3497    1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731   -2.5246    1.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2740    0.0979   -1.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7191   -0.8064   -2.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3331    1.4745   -2.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5545    2.4458   -1.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979    1.8032   -2.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987    2.7192   -2.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3972    1.3983   -3.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154    1.7147   -4.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240    0.0657   -4.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1180    0.0111   -3.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711   -1.3593   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    1.0827    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8478   -0.0479    1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261   -0.8836    2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353   -1.8312    0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2529    0.0467    1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4809   -1.3299    3.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4270   -2.6835    5.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5829    1.0592   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9251    2.4729    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5787    0.3103   -1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069    2.7757   -3.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462    1.0531   -3.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623    2.2431   -2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381    3.7555   -0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132    4.2499   -1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0695    4.3467   -1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2432    2.3371   -2.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074   -2.0771    3.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299   -4.2782    1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883   -3.5352    2.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8748   -4.4987    0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687   -2.6959    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229   -2.8630    2.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9098   -0.0480   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1556   -1.6331   -2.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    1.5785   -2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8300    3.2729   -1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746    2.3264   -3.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154    3.1382   -2.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 23 28  1  0
  9 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
  4 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39  2  1  0
 33  7  1  0
 21 11  1  0
 28 12  1  0
 21 15  2  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  4 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  9 49  1  0
 14 50  1  0
 16 51  1  0
 17 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  1  0
 36 70  1  0
 37 71  1  0
 38 72  1  0
 39 73  1  0
 40 74  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₃₄O₁₄

Average Molecular Weight

570.5398

Monoisotopic Molecular Weight

570.194855796

IUPAC Name

2-(2-hydroxypropan-2-yl)-9-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2H,3H,7H-furo[3,2-g]chromen-7-one

Traditional Name

2-(2-hydroxypropan-2-yl)-9-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2H,3H-furo[3,2-g]chromen-7-one

CAS Registry Number

160845-05-6

SMILES

CC1OC(OCC2OC(OC3=C4OC(=O)C=CC4=CC4=C3OC(C4)C(C)(C)O)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C26H34O14/c1-9-15(28)17(30)19(32)24(36-9)35-8-12-16(29)18(31)20(33)25(37-12)40-23-21-10(4-5-14(27)39-21)6-11-7-13(26(2,3)34)38-22(11)23/h4-6,9,12-13,15-20,24-25,28-34H,7-8H2,1-3H3

InChI Key

BXZHQIFYFLLPME-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Coumarin glycosides

Direct Parent

Coumarin glycosides

Alternative Parents

Substituents

Coumarin o-glycoside
Coumarin-8-o-glycoside
Phenolic glycoside
Linear furanocoumarin
Furanocoumarin
Psoralen
Disaccharide
O-glycosyl compound
Glycosyl compound
Benzopyran
1-benzopyran
Coumaran
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Oxane
Heteroaromatic compound
Tertiary alcohol
Lactone
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Polyol
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034611)
Cytoplasm (HMDB: HMDB0034611)

Cytoplasm (HMDB: HMDB0034611)
Extracellular (HMDB: HMDB0034611)

Source

Exogenous

Food

Food (HMDB: HMDB0034611)

Endogenous

Plant

Plant (HMDB: HMDB0034611)

Not Available

Nutrient (HMDB: HMDB0034611)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	150 - 152 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.27 g/L	ALOGPS
logP	-0.65	ALOGPS
logP	-1.6	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	214.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	131.34 m³·mol⁻¹	ChemAxon
Polarizability	56.06 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]+	225.988	31661259
DarkChem	[M-H]-	215.522	31661259
DeepCCS	[M+H]+	219.728	30932474
DeepCCS	[M-H]-	217.332	30932474
DeepCCS	[M-2H]-	250.216	30932474
DeepCCS	[M+Na]+	225.64	30932474
AllCCS	[M+H]+	226.8	32859911
AllCCS	[M+H-H2O]+	225.4	32859911
AllCCS	[M+NH4]+	227.9	32859911
AllCCS	[M+Na]+	228.3	32859911
AllCCS	[M-H]-	222.0	32859911
AllCCS	[M+Na-2H]-	224.0	32859911
AllCCS	[M+HCOO]-	226.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Rutaretin 9-rutinoside	CC1OC(OCC2OC(OC3=C4OC(=O)C=CC4=CC4=C3OC(C4)C(C)(C)O)C(O)C(O)C2O)C(O)C(O)C1O	4564.9	Standard polar	33892256
Rutaretin 9-rutinoside	CC1OC(OCC2OC(OC3=C4OC(=O)C=CC4=CC4=C3OC(C4)C(C)(C)O)C(O)C(O)C2O)C(O)C(O)C1O	4360.8	Standard non polar	33892256
Rutaretin 9-rutinoside	CC1OC(OCC2OC(OC3=C4OC(=O)C=CC4=CC4=C3OC(C4)C(C)(C)O)C(O)C(O)C2O)C(O)C(O)C1O	4896.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Rutaretin 9-rutinoside,1TMS,isomer #1	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O)C(O)C(O)C1O	4755.1	Semi standard non polar	33892256
Rutaretin 9-rutinoside,1TMS,isomer #2	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	4635.2	Semi standard non polar	33892256
Rutaretin 9-rutinoside,1TMS,isomer #3	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	4639.3	Semi standard non polar	33892256
Rutaretin 9-rutinoside,1TMS,isomer #4	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	4638.0	Semi standard non polar	33892256
Rutaretin 9-rutinoside,1TMS,isomer #5	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	4600.5	Semi standard non polar	33892256
Rutaretin 9-rutinoside,1TMS,isomer #6	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	4600.0	Semi standard non polar	33892256
Rutaretin 9-rutinoside,1TMS,isomer #7	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	4634.4	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TMS,isomer #1	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	4678.2	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TMS,isomer #10	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	4475.1	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TMS,isomer #11	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	4525.4	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TMS,isomer #12	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	4528.9	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TMS,isomer #13	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	4470.5	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TMS,isomer #14	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	4468.9	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TMS,isomer #15	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	4508.5	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TMS,isomer #16	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4498.2	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TMS,isomer #17	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4481.7	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TMS,isomer #18	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4524.6	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TMS,isomer #19	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4501.4	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TMS,isomer #2	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	4654.8	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TMS,isomer #20	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4492.8	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TMS,isomer #21	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4501.7	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TMS,isomer #3	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	4675.4	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TMS,isomer #4	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	4639.8	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TMS,isomer #5	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	4619.5	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TMS,isomer #6	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	4660.3	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TMS,isomer #7	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	4533.6	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TMS,isomer #8	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	4550.8	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TMS,isomer #9	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	4501.3	Semi standard non polar	33892256
Rutaretin 9-rutinoside,3TMS,isomer #1	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	4556.1	Semi standard non polar	33892256
Rutaretin 9-rutinoside,3TMS,isomer #10	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4520.1	Semi standard non polar	33892256
Rutaretin 9-rutinoside,3TMS,isomer #11	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4491.8	Semi standard non polar	33892256
Rutaretin 9-rutinoside,3TMS,isomer #12	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4551.4	Semi standard non polar	33892256
Rutaretin 9-rutinoside,3TMS,isomer #13	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4505.4	Semi standard non polar	33892256
Rutaretin 9-rutinoside,3TMS,isomer #14	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4506.4	Semi standard non polar	33892256
Rutaretin 9-rutinoside,3TMS,isomer #15	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4498.4	Semi standard non polar	33892256
Rutaretin 9-rutinoside,3TMS,isomer #16	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	4477.4	Semi standard non polar	33892256
Rutaretin 9-rutinoside,3TMS,isomer #17	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	4385.1	Semi standard non polar	33892256
Rutaretin 9-rutinoside,3TMS,isomer #18	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	4368.4	Semi standard non polar	33892256
Rutaretin 9-rutinoside,3TMS,isomer #19	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	4421.9	Semi standard non polar	33892256
Rutaretin 9-rutinoside,3TMS,isomer #2	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	4581.5	Semi standard non polar	33892256
Rutaretin 9-rutinoside,3TMS,isomer #20	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4409.5	Semi standard non polar	33892256
Rutaretin 9-rutinoside,3TMS,isomer #21	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4392.5	Semi standard non polar	33892256
Rutaretin 9-rutinoside,3TMS,isomer #22	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4448.0	Semi standard non polar	33892256
Rutaretin 9-rutinoside,3TMS,isomer #23	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4386.5	Semi standard non polar	33892256
Rutaretin 9-rutinoside,3TMS,isomer #24	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4394.6	Semi standard non polar	33892256
Rutaretin 9-rutinoside,3TMS,isomer #25	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4391.9	Semi standard non polar	33892256
Rutaretin 9-rutinoside,3TMS,isomer #26	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4373.8	Semi standard non polar	33892256
Rutaretin 9-rutinoside,3TMS,isomer #27	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4361.9	Semi standard non polar	33892256
Rutaretin 9-rutinoside,3TMS,isomer #28	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4413.2	Semi standard non polar	33892256
Rutaretin 9-rutinoside,3TMS,isomer #29	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4354.9	Semi standard non polar	33892256
Rutaretin 9-rutinoside,3TMS,isomer #3	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	4532.6	Semi standard non polar	33892256
Rutaretin 9-rutinoside,3TMS,isomer #30	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4357.9	Semi standard non polar	33892256
Rutaretin 9-rutinoside,3TMS,isomer #31	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4356.0	Semi standard non polar	33892256
Rutaretin 9-rutinoside,3TMS,isomer #32	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4377.4	Semi standard non polar	33892256
Rutaretin 9-rutinoside,3TMS,isomer #33	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4382.6	Semi standard non polar	33892256
Rutaretin 9-rutinoside,3TMS,isomer #34	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4382.2	Semi standard non polar	33892256
Rutaretin 9-rutinoside,3TMS,isomer #35	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4395.2	Semi standard non polar	33892256
Rutaretin 9-rutinoside,3TMS,isomer #4	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	4501.6	Semi standard non polar	33892256
Rutaretin 9-rutinoside,3TMS,isomer #5	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	4561.4	Semi standard non polar	33892256
Rutaretin 9-rutinoside,3TMS,isomer #6	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	4544.6	Semi standard non polar	33892256
Rutaretin 9-rutinoside,3TMS,isomer #7	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	4488.0	Semi standard non polar	33892256
Rutaretin 9-rutinoside,3TMS,isomer #8	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	4473.5	Semi standard non polar	33892256
Rutaretin 9-rutinoside,3TMS,isomer #9	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	4520.0	Semi standard non polar	33892256
Rutaretin 9-rutinoside,4TMS,isomer #1	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	4496.0	Semi standard non polar	33892256
Rutaretin 9-rutinoside,4TMS,isomer #10	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4401.0	Semi standard non polar	33892256
Rutaretin 9-rutinoside,4TMS,isomer #11	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4389.7	Semi standard non polar	33892256
Rutaretin 9-rutinoside,4TMS,isomer #12	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4358.7	Semi standard non polar	33892256
Rutaretin 9-rutinoside,4TMS,isomer #13	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4420.4	Semi standard non polar	33892256
Rutaretin 9-rutinoside,4TMS,isomer #14	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4354.5	Semi standard non polar	33892256
Rutaretin 9-rutinoside,4TMS,isomer #15	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4362.2	Semi standard non polar	33892256
Rutaretin 9-rutinoside,4TMS,isomer #16	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4349.5	Semi standard non polar	33892256
Rutaretin 9-rutinoside,4TMS,isomer #17	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4382.5	Semi standard non polar	33892256
Rutaretin 9-rutinoside,4TMS,isomer #18	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4390.3	Semi standard non polar	33892256
Rutaretin 9-rutinoside,4TMS,isomer #19	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4376.8	Semi standard non polar	33892256
Rutaretin 9-rutinoside,4TMS,isomer #2	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	4410.0	Semi standard non polar	33892256
Rutaretin 9-rutinoside,4TMS,isomer #20	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4401.3	Semi standard non polar	33892256
Rutaretin 9-rutinoside,4TMS,isomer #21	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4328.2	Semi standard non polar	33892256
Rutaretin 9-rutinoside,4TMS,isomer #22	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4298.2	Semi standard non polar	33892256
Rutaretin 9-rutinoside,4TMS,isomer #23	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4366.0	Semi standard non polar	33892256
Rutaretin 9-rutinoside,4TMS,isomer #24	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4274.0	Semi standard non polar	33892256
Rutaretin 9-rutinoside,4TMS,isomer #25	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4283.0	Semi standard non polar	33892256
Rutaretin 9-rutinoside,4TMS,isomer #26	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4275.5	Semi standard non polar	33892256
Rutaretin 9-rutinoside,4TMS,isomer #27	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4290.5	Semi standard non polar	33892256
Rutaretin 9-rutinoside,4TMS,isomer #28	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4296.1	Semi standard non polar	33892256
Rutaretin 9-rutinoside,4TMS,isomer #29	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4293.7	Semi standard non polar	33892256
Rutaretin 9-rutinoside,4TMS,isomer #3	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	4378.3	Semi standard non polar	33892256
Rutaretin 9-rutinoside,4TMS,isomer #30	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4299.4	Semi standard non polar	33892256
Rutaretin 9-rutinoside,4TMS,isomer #31	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4253.2	Semi standard non polar	33892256
Rutaretin 9-rutinoside,4TMS,isomer #32	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4260.2	Semi standard non polar	33892256
Rutaretin 9-rutinoside,4TMS,isomer #33	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4256.1	Semi standard non polar	33892256
Rutaretin 9-rutinoside,4TMS,isomer #34	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4256.2	Semi standard non polar	33892256
Rutaretin 9-rutinoside,4TMS,isomer #35	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4281.1	Semi standard non polar	33892256
Rutaretin 9-rutinoside,4TMS,isomer #4	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	4440.3	Semi standard non polar	33892256
Rutaretin 9-rutinoside,4TMS,isomer #5	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4428.1	Semi standard non polar	33892256
Rutaretin 9-rutinoside,4TMS,isomer #6	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4393.5	Semi standard non polar	33892256
Rutaretin 9-rutinoside,4TMS,isomer #7	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4457.4	Semi standard non polar	33892256
Rutaretin 9-rutinoside,4TMS,isomer #8	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4401.8	Semi standard non polar	33892256
Rutaretin 9-rutinoside,4TMS,isomer #9	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4415.6	Semi standard non polar	33892256
Rutaretin 9-rutinoside,1TBDMS,isomer #1	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C(C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O)C(O)C(O)C1O	4956.8	Semi standard non polar	33892256
Rutaretin 9-rutinoside,1TBDMS,isomer #2	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	4852.9	Semi standard non polar	33892256
Rutaretin 9-rutinoside,1TBDMS,isomer #3	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	4857.8	Semi standard non polar	33892256
Rutaretin 9-rutinoside,1TBDMS,isomer #4	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4858.8	Semi standard non polar	33892256
Rutaretin 9-rutinoside,1TBDMS,isomer #5	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4822.3	Semi standard non polar	33892256
Rutaretin 9-rutinoside,1TBDMS,isomer #6	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4826.0	Semi standard non polar	33892256
Rutaretin 9-rutinoside,1TBDMS,isomer #7	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4859.2	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TBDMS,isomer #1	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C(C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	5061.2	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TBDMS,isomer #10	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4875.9	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TBDMS,isomer #11	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4923.9	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TBDMS,isomer #12	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4942.5	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TBDMS,isomer #13	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4875.1	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TBDMS,isomer #14	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4881.1	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TBDMS,isomer #15	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4918.9	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TBDMS,isomer #16	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4876.5	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TBDMS,isomer #17	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4879.8	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TBDMS,isomer #18	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4925.2	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TBDMS,isomer #19	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4904.2	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TBDMS,isomer #2	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C(C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	5058.5	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TBDMS,isomer #20	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4894.0	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TBDMS,isomer #21	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4912.0	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TBDMS,isomer #3	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C(C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5066.0	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TBDMS,isomer #4	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C(C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5019.4	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TBDMS,isomer #5	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C(C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5022.7	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TBDMS,isomer #6	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O[Si](C)(C)C(C)(C)C)CC4=CC4=C3OC(=O)C=C4)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5060.6	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TBDMS,isomer #7	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	4944.4	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TBDMS,isomer #8	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4963.3	Semi standard non polar	33892256
Rutaretin 9-rutinoside,2TBDMS,isomer #9	CC1OC(OCC2OC(OC3=C4OC(C(C)(C)O)CC4=CC4=C3OC(=O)C=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4879.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Rutaretin 9-rutinoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pb9-7472090000-c138ebcb7783a1c42819	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rutaretin 9-rutinoside GC-MS (1 TMS) - 70eV, Positive	splash10-05di-6462009000-684395c076f53f071c15	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rutaretin 9-rutinoside GC-MS ("Rutaretin 9-rutinoside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rutaretin 9-rutinoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rutaretin 9-rutinoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rutaretin 9-rutinoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rutaretin 9-rutinoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rutaretin 9-rutinoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rutaretin 9-rutinoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rutaretin 9-rutinoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rutaretin 9-rutinoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rutaretin 9-rutinoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rutaretin 9-rutinoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rutaretin 9-rutinoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rutaretin 9-rutinoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rutaretin 9-rutinoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rutaretin 9-rutinoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rutaretin 9-rutinoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rutaretin 9-rutinoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rutaretin 9-rutinoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rutaretin 9-rutinoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rutaretin 9-rutinoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rutaretin 9-rutinoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rutaretin 9-rutinoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rutaretin 9-rutinoside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rutaretin 9-rutinoside 10V, Positive-QTOF	splash10-0h2b-0190270000-89a5d129c942b9ca6cb2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rutaretin 9-rutinoside 20V, Positive-QTOF	splash10-01ot-0190100000-436d2865dfadd4b842ad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rutaretin 9-rutinoside 40V, Positive-QTOF	splash10-01ow-1792000000-bace4fe2c02e06e0aeec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rutaretin 9-rutinoside 10V, Negative-QTOF	splash10-02t9-4381290000-3f096b11880c50719e3d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rutaretin 9-rutinoside 20V, Negative-QTOF	splash10-03di-2491020000-9d918996c894f712f63d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rutaretin 9-rutinoside 40V, Negative-QTOF	splash10-03xr-2290000000-62d98fdf4ba466d42c1b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rutaretin 9-rutinoside 10V, Negative-QTOF	splash10-014i-0000190000-284fa60da742ecebe24b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rutaretin 9-rutinoside 20V, Negative-QTOF	splash10-0cml-5010960000-590a26ded51df87db75c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rutaretin 9-rutinoside 40V, Negative-QTOF	splash10-002f-1390000000-997e7fa79b2f0fd26f50	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rutaretin 9-rutinoside 10V, Positive-QTOF	splash10-03dj-0090220000-2fa123afc4a8eab27214	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rutaretin 9-rutinoside 20V, Positive-QTOF	splash10-03dj-0190100000-678bd7ba9449db6010a2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rutaretin 9-rutinoside 40V, Positive-QTOF	splash10-03di-7970400000-a0db38de39ce746eb501	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013129

KNApSAcK ID

C00057123

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

131751592

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 Rutaretin 9-rutinoside (HMDB0034611)

MOL for HMDB0034611 (Rutaretin 9-rutinoside)

3D MOL for HMDB0034611 (Rutaretin 9-rutinoside)

3D SDF for HMDB0034611 (Rutaretin 9-rutinoside)

3D-SDF for HMDB0034611 (Rutaretin 9-rutinoside)

PDB for HMDB0034611 (Rutaretin 9-rutinoside)

3D PDB for HMDB0034611 (Rutaretin 9-rutinoside)

SMILES for HMDB0034611 (Rutaretin 9-rutinoside)

INCHI for HMDB0034611 (Rutaretin 9-rutinoside)

Structure for HMDB0034611 (Rutaretin 9-rutinoside)

3D Structure for HMDB0034611 (Rutaretin 9-rutinoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra