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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:28:22 UTC

Update Date

2022-03-07 02:56:24 UTC

HMDB ID

HMDB0039929

Secondary Accession Numbers

HMDB39929

Metabolite Identification

Common Name

2''-O-Acetylrutin

Description

2''-O-Acetylrutin 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. 2''-O-Acetylrutin has been detected, but not quantified in, fruits and herbs and spices. This could make 2''-O-acetylrutin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2''-O-Acetylrutin.

Structure

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

  Mrv0541 05061311302D          

 46 50  0  0  0  0            999 V2000
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 45 29  1  0  0  0  0
 46 26  1  0  0  0  0
 46 29  1  0  0  0  0
M  END

HMDB0039929
     RDKit          3D
2''-O-Acetylrutin
 78 82  0  0  0  0  0  0  0  0999 V2000
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 46 78  1  0
M  END

  Mrv0541 05061311302D          

 46 50  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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    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
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14 13  2  0  0  0  0
 15  6  1  0  0  0  0
 16  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19  9  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 11  1  0  0  0  0
 26 21  1  0  0  0  0
 26 25  2  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 27  1  0  0  0  0
 30 10  2  0  0  0  0
 31 12  1  0  0  0  0
 32 13  1  0  0  0  0
 33 14  1  0  0  0  0
 34 15  1  0  0  0  0
 35 19  1  0  0  0  0
 36 20  1  0  0  0  0
 37 21  2  0  0  0  0
 38 22  1  0  0  0  0
 39 23  1  0  0  0  0
 40 24  1  0  0  0  0
 41  8  1  0  0  0  0
 41 28  1  0  0  0  0
 42  9  1  0  0  0  0
 42 28  1  0  0  0  0
 43 10  1  0  0  0  0
 43 27  1  0  0  0  0
 44 16  1  0  0  0  0
 44 25  1  0  0  0  0
 45 17  1  0  0  0  0
 45 29  1  0  0  0  0
 46 26  1  0  0  0  0
 46 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039929

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(OC(C)=O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H32O17/c1-9-19(35)22(38)24(40)28(42-9)41-8-17-20(36)23(39)27(43-10(2)30)29(45-17)46-26-21(37)18-15(34)6-12(31)7-16(18)44-25(26)11-3-4-13(32)14(33)5-11/h3-7,9,17,19-20,22-24,27-29,31-36,38-40H,8H2,1-2H3

> <INCHI_KEY>
OTLZRRUHHNDQIU-UHFFFAOYSA-N

> <FORMULA>
C29H32O17

> <MOLECULAR_WEIGHT>
652.5542

> <EXACT_MASS>
652.163949598

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
61.6240619258812

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
-0.4276355646666661

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.451119053540168

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.43395865424279

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649408201524569

> <JCHEM_POLAR_SURFACE_AREA>
271.59

> <JCHEM_REFRACTIVITY>
149.2966

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039929
     RDKit          3D
2''-O-Acetylrutin
 78 82  0  0  0  0  0  0  0  0999 V2000
   -1.5561   -5.8047    0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6958   -4.6040    0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -4.4943    1.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066   -3.6171   -0.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190   -2.4671   -0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856   -1.1723   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579   -1.1076   -0.7319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620   -0.5435    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4395    0.7448   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0144    1.6427   -1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496    1.3515   -2.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790    2.3470   -3.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688    3.6717   -2.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9086    4.6727   -3.7457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363    3.9948   -1.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448    5.3303   -1.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2960    3.0228   -0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091    1.2106    0.9173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7791    0.4871    1.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6682    1.0207    2.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1855    0.2810    3.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0681    0.8246    4.7467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7949   -1.0293    3.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9075   -1.6091    3.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5149   -2.9342    3.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4173   -0.8286    2.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5334   -1.3615    1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504   -2.5477    1.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256   -0.0925   -0.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161   -0.1127   -1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203    1.1513   -1.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3200    1.7499   -1.0477 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4894    1.2775   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5659    2.1822   -0.9258 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7316    1.4748   -0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9476    2.1495   -1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9546    1.2351    0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0182    0.3411    0.9392 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7204    0.5889    1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7616   -0.7528    1.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962    1.2949    0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330    0.8291    1.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802   -1.3479   -1.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780   -1.5686   -0.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -2.4816   -1.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1692   -2.0871   -2.9286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292   -5.8107    1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9245   -6.7068    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756   -5.7472   -0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022   -2.5817    0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204   -1.1251    0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185    0.3229   -2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550    2.0241   -3.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037    4.4651   -4.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908    6.0580   -2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8310    3.3601    0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9484    2.0602    2.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4428    0.2917    5.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2121   -1.6002    4.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8970   -3.4727    3.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472   -0.2618   -2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822    0.9399   -2.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373    1.8924   -2.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8370    0.3177   -0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6413    0.4878   -1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7865    1.4311   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2376    3.0463   -0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7744    2.4320   -2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1602    2.1756    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8764    0.8454    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326    0.6998    2.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6525   -1.1199    1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990    2.3627    1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702    0.4650    2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134   -1.3353   -2.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364   -2.2950   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149   -3.3773   -2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0380   -2.5560   -3.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  9 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
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 27 28  2  0
  6 29  1  0
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 30 31  1  0
 31 32  1  0
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 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
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 37 39  1  0
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 43 44  1  0
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 45 46  1  0
 45  5  1  0
 27  8  1  0
 41 33  1  0
 17 10  1  0
 26 19  1  0
  1 47  1  0
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  5 50  1  0
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 11 52  1  0
 12 53  1  0
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 38 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
 42 74  1  0
 43 75  1  0
 44 76  1  0
 45 77  1  0
 46 78  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      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   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      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -6.930   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 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3    4   11                                                       
CONECT    4    3   13                                                       
CONECT    5   11   14                                                       
CONECT    6   12   15                                                       
CONECT    7   12   16                                                       
CONECT    8   17   41                                                       
CONECT    9    1   19   42                                                  
CONECT   10    2   30   43                                                  
CONECT   11    3    5   25                                                  
CONECT   12    6    7   31                                                  
CONECT   13    4   14   32                                                  
CONECT   14    5   13   33                                                  
CONECT   15    6   18   34                                                  
CONECT   16    7   18   44                                                  
CONECT   17    8   20   45                                                  
CONECT   18   15   16   21                                                  
CONECT   19    9   22   35                                                  
CONECT   20   17   23   36                                                  
CONECT   21   18   26   37                                                  
CONECT   22   19   24   38                                                  
CONECT   23   20   27   39                                                  
CONECT   24   22   28   40                                                  
CONECT   25   11   26   44                                                  
CONECT   26   21   25   46                                                  
CONECT   27   23   29   43                                                  
CONECT   28   24   41   42                                                  
CONECT   29   27   45   46                                                  
CONECT   30   10                                                            
CONECT   31   12                                                            
CONECT   32   13                                                            
CONECT   33   14                                                            
CONECT   34   15                                                            
CONECT   35   19                                                            
CONECT   36   20                                                            
CONECT   37   21                                                            
CONECT   38   22                                                            
CONECT   39   23                                                            
CONECT   40   24                                                            
CONECT   41    8   28                                                       
CONECT   42    9   28                                                       
CONECT   43   10   27                                                       
CONECT   44   16   25                                                       
CONECT   45   17   29                                                       
CONECT   46   26   29                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

COMPND    HMDB0039929
HETATM    1  C1  UNL     1      -1.556  -5.805   0.697  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.696  -4.604   0.529  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.297  -4.494   1.289  1.00  0.00           O  
HETATM    4  O2  UNL     1      -0.907  -3.617  -0.388  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.119  -2.467  -0.579  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.786  -1.172  -0.306  1.00  0.00           C  
HETATM    7  O3  UNL     1      -2.158  -1.108  -0.732  1.00  0.00           O  
HETATM    8  C5  UNL     1      -3.062  -0.544   0.143  1.00  0.00           C  
HETATM    9  C6  UNL     1      -3.440   0.745  -0.001  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.014   1.643  -1.021  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.350   1.351  -2.161  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.979   2.347  -3.069  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.269   3.672  -2.855  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.909   4.673  -3.746  1.00  0.00           O  
HETATM   15  C11 UNL     1      -2.936   3.995  -1.718  1.00  0.00           C  
HETATM   16  O5  UNL     1      -3.245   5.330  -1.473  1.00  0.00           O  
HETATM   17  C12 UNL     1      -3.296   3.023  -0.835  1.00  0.00           C  
HETATM   18  O6  UNL     1      -4.309   1.211   0.917  1.00  0.00           O  
HETATM   19  C13 UNL     1      -4.779   0.487   1.894  1.00  0.00           C  
HETATM   20  C14 UNL     1      -5.668   1.021   2.804  1.00  0.00           C  
HETATM   21  C15 UNL     1      -6.185   0.281   3.850  1.00  0.00           C  
HETATM   22  O7  UNL     1      -7.068   0.825   4.747  1.00  0.00           O  
HETATM   23  C16 UNL     1      -5.795  -1.029   3.979  1.00  0.00           C  
HETATM   24  C17 UNL     1      -4.908  -1.609   3.094  1.00  0.00           C  
HETATM   25  O8  UNL     1      -4.515  -2.934   3.228  1.00  0.00           O  
HETATM   26  C18 UNL     1      -4.417  -0.829   2.064  1.00  0.00           C  
HETATM   27  C19 UNL     1      -3.533  -1.362   1.164  1.00  0.00           C  
HETATM   28  O9  UNL     1      -3.150  -2.548   1.241  1.00  0.00           O  
HETATM   29  O10 UNL     1      -0.026  -0.092  -0.603  1.00  0.00           O  
HETATM   30  C20 UNL     1       0.816  -0.113  -1.669  1.00  0.00           C  
HETATM   31  C21 UNL     1       1.520   1.151  -1.921  1.00  0.00           C  
HETATM   32  O11 UNL     1       2.320   1.750  -1.048  1.00  0.00           O  
HETATM   33  C22 UNL     1       3.489   1.278  -0.607  1.00  0.00           C  
HETATM   34  O12 UNL     1       4.566   2.182  -0.926  1.00  0.00           O  
HETATM   35  C23 UNL     1       5.732   1.475  -0.646  1.00  0.00           C  
HETATM   36  C24 UNL     1       6.948   2.150  -1.231  1.00  0.00           C  
HETATM   37  C25 UNL     1       5.955   1.235   0.812  1.00  0.00           C  
HETATM   38  O13 UNL     1       7.018   0.341   0.939  1.00  0.00           O  
HETATM   39  C26 UNL     1       4.720   0.589   1.417  1.00  0.00           C  
HETATM   40  O14 UNL     1       4.762  -0.753   1.057  1.00  0.00           O  
HETATM   41  C27 UNL     1       3.496   1.295   0.924  1.00  0.00           C  
HETATM   42  O15 UNL     1       2.333   0.829   1.469  1.00  0.00           O  
HETATM   43  C28 UNL     1       1.680  -1.348  -1.687  1.00  0.00           C  
HETATM   44  O16 UNL     1       2.178  -1.569  -0.401  1.00  0.00           O  
HETATM   45  C29 UNL     1       0.623  -2.482  -1.882  1.00  0.00           C  
HETATM   46  O17 UNL     1      -0.169  -2.087  -2.929  1.00  0.00           O  
HETATM   47  H1  UNL     1      -1.929  -5.811   1.735  1.00  0.00           H  
HETATM   48  H2  UNL     1      -0.925  -6.707   0.520  1.00  0.00           H  
HETATM   49  H3  UNL     1      -2.376  -5.747  -0.048  1.00  0.00           H  
HETATM   50  H4  UNL     1       0.702  -2.582   0.202  1.00  0.00           H  
HETATM   51  H5  UNL     1      -0.820  -1.125   0.867  1.00  0.00           H  
HETATM   52  H6  UNL     1      -2.119   0.323  -2.378  1.00  0.00           H  
HETATM   53  H7  UNL     1      -1.455   2.024  -3.946  1.00  0.00           H  
HETATM   54  H8  UNL     1      -1.404   4.465  -4.614  1.00  0.00           H  
HETATM   55  H9  UNL     1      -2.991   6.058  -2.107  1.00  0.00           H  
HETATM   56  H10 UNL     1      -3.831   3.360   0.059  1.00  0.00           H  
HETATM   57  H11 UNL     1      -5.948   2.060   2.662  1.00  0.00           H  
HETATM   58  H12 UNL     1      -7.443   0.292   5.503  1.00  0.00           H  
HETATM   59  H13 UNL     1      -6.212  -1.600   4.810  1.00  0.00           H  
HETATM   60  H14 UNL     1      -4.897  -3.473   3.997  1.00  0.00           H  
HETATM   61  H15 UNL     1       0.147  -0.262  -2.614  1.00  0.00           H  
HETATM   62  H16 UNL     1       2.182   0.940  -2.854  1.00  0.00           H  
HETATM   63  H17 UNL     1       0.737   1.892  -2.322  1.00  0.00           H  
HETATM   64  H18 UNL     1       3.837   0.318  -0.978  1.00  0.00           H  
HETATM   65  H19 UNL     1       5.641   0.488  -1.156  1.00  0.00           H  
HETATM   66  H20 UNL     1       7.786   1.431  -1.230  1.00  0.00           H  
HETATM   67  H21 UNL     1       7.238   3.046  -0.615  1.00  0.00           H  
HETATM   68  H22 UNL     1       6.774   2.432  -2.295  1.00  0.00           H  
HETATM   69  H23 UNL     1       6.160   2.176   1.357  1.00  0.00           H  
HETATM   70  H24 UNL     1       7.876   0.845   0.939  1.00  0.00           H  
HETATM   71  H25 UNL     1       4.833   0.700   2.519  1.00  0.00           H  
HETATM   72  H26 UNL     1       5.653  -1.120   1.191  1.00  0.00           H  
HETATM   73  H27 UNL     1       3.599   2.363   1.266  1.00  0.00           H  
HETATM   74  H28 UNL     1       2.470   0.465   2.366  1.00  0.00           H  
HETATM   75  H29 UNL     1       2.413  -1.335  -2.478  1.00  0.00           H  
HETATM   76  H30 UNL     1       2.836  -2.295  -0.368  1.00  0.00           H  
HETATM   77  H31 UNL     1       1.215  -3.377  -2.052  1.00  0.00           H  
HETATM   78  H32 UNL     1       0.038  -2.556  -3.772  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   45   50
CONECT    6    7   29   51
CONECT    7    8
CONECT    8    9    9   27
CONECT    9   10   18
CONECT   10   11   11   17
CONECT   11   12   52
CONECT   12   13   13   53
CONECT   13   14   15
CONECT   14   54
CONECT   15   16   17   17
CONECT   16   55
CONECT   17   56
CONECT   18   19
CONECT   19   20   20   26
CONECT   20   21   57
CONECT   21   22   23   23
CONECT   22   58
CONECT   23   24   59
CONECT   24   25   26   26
CONECT   25   60
CONECT   26   27
CONECT   27   28   28
CONECT   29   30
CONECT   30   31   43   61
CONECT   31   32   62   63
CONECT   32   33
CONECT   33   34   41   64
CONECT   34   35
CONECT   35   36   37   65
CONECT   36   66   67   68
CONECT   37   38   39   69
CONECT   38   70
CONECT   39   40   41   71
CONECT   40   72
CONECT   41   42   73
CONECT   42   74
CONECT   43   44   45   75
CONECT   44   76
CONECT   45   46   77
CONECT   46   78
END

HMDB0039929
     RDKit          3D
2''-O-Acetylrutin
 78 82  0  0  0  0  0  0  0  0999 V2000
   -1.5561   -5.8047    0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6958   -4.6040    0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -4.4943    1.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066   -3.6171   -0.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190   -2.4671   -0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856   -1.1723   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579   -1.1076   -0.7319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620   -0.5435    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4395    0.7448   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0144    1.6427   -1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496    1.3515   -2.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790    2.3470   -3.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688    3.6717   -2.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9086    4.6727   -3.7457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363    3.9948   -1.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448    5.3303   -1.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2960    3.0228   -0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091    1.2106    0.9173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7791    0.4871    1.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6682    1.0207    2.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1855    0.2810    3.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0681    0.8246    4.7467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7949   -1.0293    3.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9075   -1.6091    3.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5149   -2.9342    3.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4173   -0.8286    2.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5334   -1.3615    1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504   -2.5477    1.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256   -0.0925   -0.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161   -0.1127   -1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203    1.1513   -1.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3200    1.7499   -1.0477 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4894    1.2775   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5659    2.1822   -0.9258 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7316    1.4748   -0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9476    2.1495   -1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9546    1.2351    0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0182    0.3411    0.9392 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7204    0.5889    1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7616   -0.7528    1.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962    1.2949    0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330    0.8291    1.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802   -1.3479   -1.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780   -1.5686   -0.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -2.4816   -1.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1692   -2.0871   -2.9286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292   -5.8107    1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9245   -6.7068    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756   -5.7472   -0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022   -2.5817    0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204   -1.1251    0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185    0.3229   -2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550    2.0241   -3.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037    4.4651   -4.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908    6.0580   -2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8310    3.3601    0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9484    2.0602    2.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4428    0.2917    5.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2121   -1.6002    4.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8970   -3.4727    3.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472   -0.2618   -2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822    0.9399   -2.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373    1.8924   -2.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8370    0.3177   -0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6413    0.4878   -1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7865    1.4311   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2376    3.0463   -0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7744    2.4320   -2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1602    2.1756    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8764    0.8454    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326    0.6998    2.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6525   -1.1199    1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990    2.3627    1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702    0.4650    2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134   -1.3353   -2.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364   -2.2950   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149   -3.3773   -2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0380   -2.5560   -3.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  9 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
  6 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 30 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45  5  1  0
 27  8  1  0
 41 33  1  0
 17 10  1  0
 26 19  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  5 50  1  0
  6 51  1  0
 11 52  1  0
 12 53  1  0
 14 54  1  0
 16 55  1  0
 17 56  1  0
 20 57  1  0
 22 58  1  0
 23 59  1  0
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 30 61  1  0
 31 62  1  0
 31 63  1  0
 33 64  1  0
 35 65  1  0
 36 66  1  0
 36 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
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 42 74  1  0
 43 75  1  0
 44 76  1  0
 45 77  1  0
 46 78  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl acetic acid	Generator
2''-O-Acetylrutin	MeSH

Chemical Formula

C₂₉H₃₂O₁₇

Average Molecular Weight

652.5542

Monoisotopic Molecular Weight

652.163949598

IUPAC Name

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

Traditional Name

2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(OC(C)=O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C29H32O17/c1-9-19(35)22(38)24(40)28(42-9)41-8-17-20(36)23(39)27(43-10(2)30)29(45-17)46-26-21(37)18-15(34)6-12(31)7-16(18)44-25(26)11-3-4-13(32)14(33)5-11/h3-7,9,17,19-20,22-24,27-29,31-36,38-40H,8H2,1-2H3

InChI Key

OTLZRRUHHNDQIU-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
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Catechol
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Pyran
Oxane
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Acetal
Oxacycle
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039929)
Cytoplasm (HMDB: HMDB0039929)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039929)

Source

Exogenous

Exogenous (HMDB: HMDB0039929)

Food

Food (HMDB: HMDB0039929)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0039929)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039929)

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	2.3 g/L	ALOGPS
logP	0.82	ALOGPS
logP	-0.43	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	271.59 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	149.3 m³·mol⁻¹	ChemAxon
Polarizability	61.62 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	233.709	30932474
DeepCCS	[M-H]-	231.884	30932474
DeepCCS	[M-2H]-	265.126	30932474
DeepCCS	[M+Na]+	239.315	30932474
AllCCS	[M+H]+	238.9	32859911
AllCCS	[M+H-H2O]+	237.9	32859911
AllCCS	[M+NH4]+	239.8	32859911
AllCCS	[M+Na]+	240.0	32859911
AllCCS	[M-H]-	236.2	32859911
AllCCS	[M+Na-2H]-	238.9	32859911
AllCCS	[M+HCOO]-	241.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2''-O-Acetylrutin	CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(OC(C)=O)C(O)C2O)C(O)C(O)C1O	6274.7	Standard polar	33892256
2''-O-Acetylrutin	CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(OC(C)=O)C(O)C2O)C(O)C(O)C1O	5105.1	Standard non polar	33892256
2''-O-Acetylrutin	CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(OC(C)=O)C(O)C2O)C(O)C(O)C1O	5797.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2''-O-Acetylrutin,1TMS,isomer #1	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O)C1O	5582.0	Semi standard non polar	33892256
2''-O-Acetylrutin,1TMS,isomer #2	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O)C1O	5565.1	Semi standard non polar	33892256
2''-O-Acetylrutin,1TMS,isomer #3	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O)C1O	5558.6	Semi standard non polar	33892256
2''-O-Acetylrutin,1TMS,isomer #4	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O)C1O	5578.0	Semi standard non polar	33892256
2''-O-Acetylrutin,1TMS,isomer #5	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C	5570.1	Semi standard non polar	33892256
2''-O-Acetylrutin,1TMS,isomer #6	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O	5561.7	Semi standard non polar	33892256
2''-O-Acetylrutin,1TMS,isomer #7	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O	5543.6	Semi standard non polar	33892256
2''-O-Acetylrutin,1TMS,isomer #8	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O	5532.3	Semi standard non polar	33892256
2''-O-Acetylrutin,1TMS,isomer #9	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O	5549.1	Semi standard non polar	33892256
2''-O-Acetylrutin,2TMS,isomer #1	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O)C1O	5443.2	Semi standard non polar	33892256
2''-O-Acetylrutin,2TMS,isomer #10	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O)C1O	5397.8	Semi standard non polar	33892256
2''-O-Acetylrutin,2TMS,isomer #11	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O	5437.9	Semi standard non polar	33892256
2''-O-Acetylrutin,2TMS,isomer #12	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O	5393.4	Semi standard non polar	33892256
2''-O-Acetylrutin,2TMS,isomer #13	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O	5417.5	Semi standard non polar	33892256
2''-O-Acetylrutin,2TMS,isomer #14	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O	5463.5	Semi standard non polar	33892256
2''-O-Acetylrutin,2TMS,isomer #15	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C	5447.3	Semi standard non polar	33892256
2''-O-Acetylrutin,2TMS,isomer #16	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O)C1O	5423.6	Semi standard non polar	33892256
2''-O-Acetylrutin,2TMS,isomer #17	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O	5400.6	Semi standard non polar	33892256
2''-O-Acetylrutin,2TMS,isomer #18	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O	5348.6	Semi standard non polar	33892256
2''-O-Acetylrutin,2TMS,isomer #19	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O	5381.0	Semi standard non polar	33892256
2''-O-Acetylrutin,2TMS,isomer #2	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O)C1O	5426.3	Semi standard non polar	33892256
2''-O-Acetylrutin,2TMS,isomer #20	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O	5424.0	Semi standard non polar	33892256
2''-O-Acetylrutin,2TMS,isomer #21	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C	5406.7	Semi standard non polar	33892256
2''-O-Acetylrutin,2TMS,isomer #22	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O	5421.0	Semi standard non polar	33892256
2''-O-Acetylrutin,2TMS,isomer #23	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O	5371.3	Semi standard non polar	33892256
2''-O-Acetylrutin,2TMS,isomer #24	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O	5399.7	Semi standard non polar	33892256
2''-O-Acetylrutin,2TMS,isomer #25	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O	5440.8	Semi standard non polar	33892256
2''-O-Acetylrutin,2TMS,isomer #26	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C	5427.8	Semi standard non polar	33892256
2''-O-Acetylrutin,2TMS,isomer #27	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C	5453.3	Semi standard non polar	33892256
2''-O-Acetylrutin,2TMS,isomer #28	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	5424.1	Semi standard non polar	33892256
2''-O-Acetylrutin,2TMS,isomer #29	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5444.5	Semi standard non polar	33892256
2''-O-Acetylrutin,2TMS,isomer #3	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O)C1O	5437.6	Semi standard non polar	33892256
2''-O-Acetylrutin,2TMS,isomer #30	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5515.8	Semi standard non polar	33892256
2''-O-Acetylrutin,2TMS,isomer #31	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O	5470.6	Semi standard non polar	33892256
2''-O-Acetylrutin,2TMS,isomer #32	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	5441.9	Semi standard non polar	33892256
2''-O-Acetylrutin,2TMS,isomer #33	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5460.6	Semi standard non polar	33892256
2''-O-Acetylrutin,2TMS,isomer #34	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O	5434.5	Semi standard non polar	33892256
2''-O-Acetylrutin,2TMS,isomer #35	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	5443.5	Semi standard non polar	33892256
2''-O-Acetylrutin,2TMS,isomer #36	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	5446.8	Semi standard non polar	33892256
2''-O-Acetylrutin,2TMS,isomer #4	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O	5458.5	Semi standard non polar	33892256
2''-O-Acetylrutin,2TMS,isomer #5	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O	5420.9	Semi standard non polar	33892256
2''-O-Acetylrutin,2TMS,isomer #6	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O	5443.9	Semi standard non polar	33892256
2''-O-Acetylrutin,2TMS,isomer #7	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O	5477.6	Semi standard non polar	33892256
2''-O-Acetylrutin,2TMS,isomer #8	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C	5465.8	Semi standard non polar	33892256
2''-O-Acetylrutin,2TMS,isomer #9	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O)C1O	5417.8	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #1	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O)C1O	5308.4	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #10	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O	5208.0	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #11	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O	5259.5	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #12	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O	5296.2	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #13	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C	5276.8	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #14	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O	5327.7	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #15	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O	5259.3	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #16	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O	5301.1	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #17	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O	5333.2	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #18	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C	5319.0	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #19	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	5328.8	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #2	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O)C1O	5276.1	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #20	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O	5327.3	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #21	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O	5369.5	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #22	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C	5352.0	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #23	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	5319.7	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #24	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	5321.1	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #25	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	5297.2	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #26	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5346.5	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #27	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5327.7	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #28	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5393.7	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #29	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O)C1O	5273.3	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #3	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O	5300.7	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #30	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O	5271.0	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #31	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O	5187.6	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #32	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O	5244.1	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #33	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O	5278.8	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #34	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C	5259.4	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #35	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O	5248.9	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #36	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O	5162.1	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #37	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O	5219.0	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #38	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O	5264.2	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #39	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C	5240.8	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #4	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O	5228.7	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #40	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	5294.2	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #41	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O	5292.2	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #42	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O	5341.0	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #43	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C	5320.0	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #44	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	5283.1	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #45	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	5291.7	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #46	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	5266.2	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #47	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5312.8	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #48	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5293.3	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #49	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5372.5	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #5	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O	5278.3	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #50	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O	5295.9	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #51	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O	5227.8	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #52	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O	5272.9	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #53	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O	5302.4	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #54	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C	5289.0	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #55	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	5243.3	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #56	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O	5245.4	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #57	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O	5288.7	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #58	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C	5266.9	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #59	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	5234.3	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #6	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O	5309.5	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #60	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	5228.4	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #61	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	5200.2	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #62	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5264.9	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #63	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5240.4	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #64	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5318.9	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #65	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	5262.1	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #66	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O	5265.1	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #67	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O	5305.1	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #68	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C	5285.4	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #69	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	5254.5	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #7	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C	5291.5	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #70	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	5242.4	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #71	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	5219.0	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #72	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5280.6	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #73	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5260.4	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #74	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5328.2	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #75	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	5325.5	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #76	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5325.1	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #77	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5396.5	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #78	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5314.6	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #79	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5358.1	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #8	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O)C1O	5256.5	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #80	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5376.4	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #81	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	5348.9	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #82	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5346.0	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #83	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5345.5	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #84	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	5337.4	Semi standard non polar	33892256
2''-O-Acetylrutin,3TMS,isomer #9	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O	5282.8	Semi standard non polar	33892256
2''-O-Acetylrutin,1TBDMS,isomer #1	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O)C1O	5759.6	Semi standard non polar	33892256
2''-O-Acetylrutin,1TBDMS,isomer #2	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O)C1O	5739.5	Semi standard non polar	33892256
2''-O-Acetylrutin,1TBDMS,isomer #3	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O)C1O	5733.2	Semi standard non polar	33892256
2''-O-Acetylrutin,1TBDMS,isomer #4	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O)C1O	5755.5	Semi standard non polar	33892256
2''-O-Acetylrutin,1TBDMS,isomer #5	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	5791.5	Semi standard non polar	33892256
2''-O-Acetylrutin,1TBDMS,isomer #6	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	5788.9	Semi standard non polar	33892256
2''-O-Acetylrutin,1TBDMS,isomer #7	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	5759.4	Semi standard non polar	33892256
2''-O-Acetylrutin,1TBDMS,isomer #8	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	5749.6	Semi standard non polar	33892256
2''-O-Acetylrutin,1TBDMS,isomer #9	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O	5779.1	Semi standard non polar	33892256
2''-O-Acetylrutin,2TBDMS,isomer #1	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O)C1O	5820.2	Semi standard non polar	33892256
2''-O-Acetylrutin,2TBDMS,isomer #10	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O)C1O	5758.0	Semi standard non polar	33892256
2''-O-Acetylrutin,2TBDMS,isomer #11	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O	5797.1	Semi standard non polar	33892256
2''-O-Acetylrutin,2TBDMS,isomer #12	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	5744.1	Semi standard non polar	33892256
2''-O-Acetylrutin,2TBDMS,isomer #13	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	5761.9	Semi standard non polar	33892256
2''-O-Acetylrutin,2TBDMS,isomer #14	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	5816.0	Semi standard non polar	33892256
2''-O-Acetylrutin,2TBDMS,isomer #15	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	5806.5	Semi standard non polar	33892256
2''-O-Acetylrutin,2TBDMS,isomer #16	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O)C1O	5787.7	Semi standard non polar	33892256
2''-O-Acetylrutin,2TBDMS,isomer #17	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O	5769.1	Semi standard non polar	33892256
2''-O-Acetylrutin,2TBDMS,isomer #18	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	5710.2	Semi standard non polar	33892256
2''-O-Acetylrutin,2TBDMS,isomer #19	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	5722.9	Semi standard non polar	33892256
2''-O-Acetylrutin,2TBDMS,isomer #2	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O)C1O	5791.4	Semi standard non polar	33892256
2''-O-Acetylrutin,2TBDMS,isomer #20	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	5784.7	Semi standard non polar	33892256
2''-O-Acetylrutin,2TBDMS,isomer #21	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	5779.9	Semi standard non polar	33892256
2''-O-Acetylrutin,2TBDMS,isomer #22	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O	5796.6	Semi standard non polar	33892256
2''-O-Acetylrutin,2TBDMS,isomer #23	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	5739.7	Semi standard non polar	33892256
2''-O-Acetylrutin,2TBDMS,isomer #24	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	5750.5	Semi standard non polar	33892256
2''-O-Acetylrutin,2TBDMS,isomer #25	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	5811.0	Semi standard non polar	33892256
2''-O-Acetylrutin,2TBDMS,isomer #26	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	5806.7	Semi standard non polar	33892256
2''-O-Acetylrutin,2TBDMS,isomer #27	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	5821.7	Semi standard non polar	33892256
2''-O-Acetylrutin,2TBDMS,isomer #28	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	5771.8	Semi standard non polar	33892256
2''-O-Acetylrutin,2TBDMS,isomer #29	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5790.7	Semi standard non polar	33892256
2''-O-Acetylrutin,2TBDMS,isomer #3	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O)C1O	5798.0	Semi standard non polar	33892256
2''-O-Acetylrutin,2TBDMS,isomer #30	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5862.9	Semi standard non polar	33892256
2''-O-Acetylrutin,2TBDMS,isomer #31	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	5823.0	Semi standard non polar	33892256
2''-O-Acetylrutin,2TBDMS,isomer #32	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	5773.6	Semi standard non polar	33892256
2''-O-Acetylrutin,2TBDMS,isomer #33	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5790.7	Semi standard non polar	33892256
2''-O-Acetylrutin,2TBDMS,isomer #34	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	5779.8	Semi standard non polar	33892256
2''-O-Acetylrutin,2TBDMS,isomer #35	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	5776.1	Semi standard non polar	33892256
2''-O-Acetylrutin,2TBDMS,isomer #36	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	5790.1	Semi standard non polar	33892256
2''-O-Acetylrutin,2TBDMS,isomer #4	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O	5826.5	Semi standard non polar	33892256
2''-O-Acetylrutin,2TBDMS,isomer #5	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	5771.6	Semi standard non polar	33892256
2''-O-Acetylrutin,2TBDMS,isomer #6	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	5789.4	Semi standard non polar	33892256
2''-O-Acetylrutin,2TBDMS,isomer #7	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	5838.0	Semi standard non polar	33892256
2''-O-Acetylrutin,2TBDMS,isomer #8	CC(=O)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	5833.2	Semi standard non polar	33892256
2''-O-Acetylrutin,2TBDMS,isomer #9	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)OC(COC2OC(C)C(O)C(O)C2O)C(O)C1O	5788.4	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 - 2''-O-Acetylrutin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-Acetylrutin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-Acetylrutin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-Acetylrutin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-Acetylrutin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-Acetylrutin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-Acetylrutin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-Acetylrutin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-Acetylrutin GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-Acetylrutin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-Acetylrutin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-Acetylrutin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-Acetylrutin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-Acetylrutin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-Acetylrutin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-Acetylrutin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-Acetylrutin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-Acetylrutin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-Acetylrutin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-Acetylrutin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-Acetylrutin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-Acetylrutin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-Acetylrutin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-Acetylrutin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-Acetylrutin GC-MS (TMS_2_16) - 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 - 2''-O-Acetylrutin 10V, Positive-QTOF	splash10-0udr-1129137000-7ed0a21bcd18305858b6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-Acetylrutin 20V, Positive-QTOF	splash10-0udi-0249211000-8e744f993c6e1d47d5c8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-Acetylrutin 40V, Positive-QTOF	splash10-0udr-3977000000-eab994d5cbc52c521f80	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-Acetylrutin 10V, Negative-QTOF	splash10-0zfr-9318157000-e3d886b463f684c55c4a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-Acetylrutin 20V, Negative-QTOF	splash10-0pb9-9427001000-caf858417a2ce23494ce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-Acetylrutin 40V, Negative-QTOF	splash10-0a4i-9321000000-51f4d0c1dce87eb0aa23	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-Acetylrutin 10V, Negative-QTOF	splash10-0udi-0000009000-1d650c970d9dcbd3e072	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-Acetylrutin 20V, Negative-QTOF	splash10-0udi-0005009000-cc32b99f9040503396e6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-Acetylrutin 40V, Negative-QTOF	splash10-0udi-0019001000-0bdc5fe7ef00a5aa18f9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-Acetylrutin 10V, Positive-QTOF	splash10-0udi-0009002000-096a012b6d0797d638e4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-Acetylrutin 20V, Positive-QTOF	splash10-0udi-0009009000-9bad4281164e2a5dd408	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-Acetylrutin 40V, Positive-QTOF	splash10-0udi-0009000000-58b2754f892c40f07699	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB019591

KNApSAcK ID

Not Available

Chemspider ID

20120165

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21159150

PDB ID

Not Available

ChEBI ID

35782

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 2''-O-Acetylrutin (HMDB0039929)

MOL for HMDB0039929 (2''-O-Acetylrutin)

3D MOL for HMDB0039929 (2''-O-Acetylrutin)

3D SDF for HMDB0039929 (2''-O-Acetylrutin)

3D-SDF for HMDB0039929 (2''-O-Acetylrutin)

PDB for HMDB0039929 (2''-O-Acetylrutin)

3D PDB for HMDB0039929 (2''-O-Acetylrutin)

SMILES for HMDB0039929 (2''-O-Acetylrutin)

INCHI for HMDB0039929 (2''-O-Acetylrutin)

Structure for HMDB0039929 (2''-O-Acetylrutin)

3D Structure for HMDB0039929 (2''-O-Acetylrutin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra