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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:09:57 UTC

Update Date

2022-03-07 02:55:56 UTC

HMDB ID

HMDB0038820

Secondary Accession Numbers

HMDB38820

Metabolite Identification

Common Name

Isorhamnetin 3-(6''-malonylglucoside)

Description

Isorhamnetin 3-(6''-malonylglucoside) 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. Isorhamnetin 3-(6''-malonylglucoside) has been detected, but not quantified in, pears (Pyrus communis) and pomes. This could make isorhamnetin 3-(6''-malonylglucoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isorhamnetin 3-(6''-malonylglucoside).

Structure

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

  Mrv0541 05061310402D          

 40 43  0  0  0  0            999 V2000
   13.5749   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
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 40 24  1  0  0  0  0
 40 25  1  0  0  0  0
M  END

HMDB0038820
     RDKit          3D
Isorhamnetin 3-(6''-malonylglucoside)
 64 67  0  0  0  0  0  0  0  0999 V2000
   -1.9606   -4.2684    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042   -3.9622    0.9346 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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M  END

  Mrv0541 05061310402D          

 40 43  0  0  0  0            999 V2000
   13.5749   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 16  1  0  0  0  0
 31 17  2  0  0  0  0
 32 19  1  0  0  0  0
 33 20  2  0  0  0  0
 34 21  1  0  0  0  0
 35 22  1  0  0  0  0
 36  1  1  0  0  0  0
 36 13  1  0  0  0  0
 37  8  1  0  0  0  0
 37 17  1  0  0  0  0
 38 14  1  0  0  0  0
 38 23  1  0  0  0  0
 39 15  1  0  0  0  0
 39 25  1  0  0  0  0
 40 24  1  0  0  0  0
 40 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038820

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC(=O)CC(O)=O)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O15/c1-36-13-4-9(2-3-11(13)27)23-24(20(33)18-12(28)5-10(26)6-14(18)38-23)40-25-22(35)21(34)19(32)15(39-25)8-37-17(31)7-16(29)30/h2-6,15,19,21-22,25-28,32,34-35H,7-8H2,1H3,(H,29,30)

> <INCHI_KEY>
QCPKSTMYFZPGOX-UHFFFAOYSA-N

> <FORMULA>
C25H24O15

> <MOLECULAR_WEIGHT>
564.4491

> <EXACT_MASS>
564.111520098

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
52.468746607466215

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
0.3344126163333337

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.436617416571678

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.485543418614957

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491030749341817

> <JCHEM_POLAR_SURFACE_AREA>
238.9699999999999

> <JCHEM_REFRACTIVITY>
129.25339999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038820
     RDKit          3D
Isorhamnetin 3-(6''-malonylglucoside)
 64 67  0  0  0  0  0  0  0  0999 V2000
   -1.9606   -4.2684    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042   -3.9622    0.9346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5393   -2.7248    1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094   -1.6285    0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836   -0.3594    0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9996    0.8541    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7989    1.9380    0.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4998    3.0880   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3483    4.1802   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0534    5.4064   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9200    6.4961   -0.8056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8706    5.5939   -1.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701    4.5166   -1.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186    4.7860   -2.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2973    3.2934   -1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4657    2.2089   -1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780    2.2814   -1.7574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107    0.9640   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861   -0.0660   -0.7311 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970   -0.1652    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555    0.4692   -0.4902 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891   -0.0734   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953    0.8983   -0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375    0.3219   -0.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492   -0.7951   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588   -1.3818   -1.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6843   -1.3737   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4147   -0.6160    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9189    0.4132    0.9477 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6656   -1.0147    0.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6304   -0.5282    1.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9743   -0.7794    1.4392 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744   -1.7454    1.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090   -2.8397    0.9273 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046   -1.5820    0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855   -2.3410   -0.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5394   -0.2368    1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0702   -1.3047    2.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5802   -2.5621    2.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1177   -3.6366    2.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9595   -3.6748   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412   -5.3320   -0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596   -4.1946    0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2096   -1.7745   -0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2812    4.0496    0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8088    6.3726   -0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6096    6.5310   -1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777    4.2008   -2.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289    0.4601    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -0.9878   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420    1.2111   -1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630    1.7764    0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5535   -2.4128   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787   -1.4433   -1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5306   -0.7959    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261    0.3056    1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295   -1.3873    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665   -1.8837    2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414   -3.6029    1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118   -1.9833    1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389   -3.2221   -0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9661    0.7341    1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8942   -1.1873    2.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8794   -3.4832    3.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 22 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
  5 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39  3  1  0
 18  6  2  0
 35 20  1  0
 15  8  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  9 45  1  0
 11 46  1  0
 12 47  1  0
 14 48  1  0
 20 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 27 53  1  0
 27 54  1  0
 30 55  1  0
 31 56  1  0
 32 57  1  0
 33 58  1  0
 34 59  1  0
 35 60  1  0
 36 61  1  0
 37 62  1  0
 38 63  1  0
 40 64  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      25.340 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.340  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.673  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.671  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.340  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.006  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      18.672   1.540   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      26.674  -7.700   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      14.671 -10.010   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      17.338  -5.390   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      17.338 -11.550   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      20.005 -10.010   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      24.006  -9.240   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      21.339  -3.080   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      17.338  -6.930   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      20.005  -6.930   0.000  0.00  0.00           O+0
CONECT    1   36                                                            
CONECT    2    3    9                                                       
CONECT    3    2   11                                                       
CONECT    4    9   13                                                       
CONECT    5   10   12                                                       
CONECT    6   10   14                                                       
CONECT    7   16   17                                                       
CONECT    8   15   37                                                       
CONECT    9    2    4   23                                                  
CONECT   10    5    6   26                                                  
CONECT   11    3   13   27                                                  
CONECT   12    5   18   28                                                  
CONECT   13    4   11   36                                                  
CONECT   14    6   18   38                                                  
CONECT   15    8   19   39                                                  
CONECT   16    7   29   30                                                  
CONECT   17    7   31   37                                                  
CONECT   18   12   14   20                                                  
CONECT   19   15   21   32                                                  
CONECT   20   18   24   33                                                  
CONECT   21   19   22   34                                                  
CONECT   22   21   25   35                                                  
CONECT   23    9   24   38                                                  
CONECT   24   20   23   40                                                  
CONECT   25   22   39   40                                                  
CONECT   26   10                                                            
CONECT   27   11                                                            
CONECT   28   12                                                            
CONECT   29   16                                                            
CONECT   30   16                                                            
CONECT   31   17                                                            
CONECT   32   19                                                            
CONECT   33   20                                                            
CONECT   34   21                                                            
CONECT   35   22                                                            
CONECT   36    1   13                                                       
CONECT   37    8   17                                                       
CONECT   38   14   23                                                       
CONECT   39   15   25                                                       
CONECT   40   24   25                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

COMPND    HMDB0038820
HETATM    1  C1  UNL     1      -1.961  -4.268   0.067  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.004  -3.962   0.935  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.539  -2.725   1.163  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.009  -1.629   0.472  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.484  -0.359   0.638  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.000   0.854   0.016  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.799   1.938   0.076  1.00  0.00           O  
HETATM    8  C6  UNL     1      -3.500   3.088  -0.440  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.348   4.180  -0.358  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.053   5.406  -0.897  1.00  0.00           C  
HETATM   11  O3  UNL     1      -4.920   6.496  -0.806  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.871   5.594  -1.554  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.970   4.517  -1.666  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.819   4.786  -2.334  1.00  0.00           O  
HETATM   15  C11 UNL     1      -2.297   3.293  -1.112  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.466   2.209  -1.185  1.00  0.00           C  
HETATM   17  O5  UNL     1      -0.378   2.281  -1.757  1.00  0.00           O  
HETATM   18  C13 UNL     1      -1.811   0.964  -0.614  1.00  0.00           C  
HETATM   19  O6  UNL     1      -0.886  -0.066  -0.731  1.00  0.00           O  
HETATM   20  C14 UNL     1       0.197  -0.165   0.204  1.00  0.00           C  
HETATM   21  O7  UNL     1       1.255   0.469  -0.490  1.00  0.00           O  
HETATM   22  C15 UNL     1       2.489  -0.073  -0.241  1.00  0.00           C  
HETATM   23  C16 UNL     1       3.595   0.898  -0.566  1.00  0.00           C  
HETATM   24  O8  UNL     1       4.838   0.322  -0.321  1.00  0.00           O  
HETATM   25  C17 UNL     1       5.349  -0.795  -0.927  1.00  0.00           C  
HETATM   26  O9  UNL     1       4.659  -1.382  -1.796  1.00  0.00           O  
HETATM   27  C18 UNL     1       6.684  -1.374  -0.627  1.00  0.00           C  
HETATM   28  C19 UNL     1       7.415  -0.616   0.401  1.00  0.00           C  
HETATM   29  O10 UNL     1       6.919   0.413   0.948  1.00  0.00           O  
HETATM   30  O11 UNL     1       8.666  -1.015   0.795  1.00  0.00           O  
HETATM   31  C20 UNL     1       2.630  -0.528   1.202  1.00  0.00           C  
HETATM   32  O12 UNL     1       3.974  -0.779   1.439  1.00  0.00           O  
HETATM   33  C21 UNL     1       1.774  -1.745   1.360  1.00  0.00           C  
HETATM   34  O13 UNL     1       2.509  -2.840   0.927  1.00  0.00           O  
HETATM   35  C22 UNL     1       0.505  -1.582   0.536  1.00  0.00           C  
HETATM   36  O14 UNL     1       0.686  -2.341  -0.619  1.00  0.00           O  
HETATM   37  C23 UNL     1      -4.539  -0.237   1.550  1.00  0.00           C  
HETATM   38  C24 UNL     1      -5.070  -1.305   2.236  1.00  0.00           C  
HETATM   39  C25 UNL     1      -4.580  -2.562   2.055  1.00  0.00           C  
HETATM   40  O15 UNL     1      -5.118  -3.637   2.749  1.00  0.00           O  
HETATM   41  H1  UNL     1      -1.960  -3.675  -0.850  1.00  0.00           H  
HETATM   42  H2  UNL     1      -2.141  -5.332  -0.284  1.00  0.00           H  
HETATM   43  H3  UNL     1      -0.960  -4.195   0.548  1.00  0.00           H  
HETATM   44  H4  UNL     1      -2.210  -1.775  -0.241  1.00  0.00           H  
HETATM   45  H5  UNL     1      -5.281   4.050   0.155  1.00  0.00           H  
HETATM   46  H6  UNL     1      -5.809   6.373  -0.318  1.00  0.00           H  
HETATM   47  H7  UNL     1      -2.610   6.531  -1.984  1.00  0.00           H  
HETATM   48  H8  UNL     1      -0.078   4.201  -2.522  1.00  0.00           H  
HETATM   49  H9  UNL     1       0.029   0.460   1.087  1.00  0.00           H  
HETATM   50  H10 UNL     1       2.578  -0.988  -0.860  1.00  0.00           H  
HETATM   51  H11 UNL     1       3.542   1.211  -1.635  1.00  0.00           H  
HETATM   52  H12 UNL     1       3.463   1.776   0.107  1.00  0.00           H  
HETATM   53  H13 UNL     1       6.554  -2.413  -0.206  1.00  0.00           H  
HETATM   54  H14 UNL     1       7.279  -1.443  -1.545  1.00  0.00           H  
HETATM   55  H15 UNL     1       9.531  -0.796   0.348  1.00  0.00           H  
HETATM   56  H16 UNL     1       2.326   0.306   1.883  1.00  0.00           H  
HETATM   57  H17 UNL     1       4.129  -1.387   2.200  1.00  0.00           H  
HETATM   58  H18 UNL     1       1.566  -1.884   2.431  1.00  0.00           H  
HETATM   59  H19 UNL     1       2.341  -3.603   1.517  1.00  0.00           H  
HETATM   60  H20 UNL     1      -0.312  -1.983   1.180  1.00  0.00           H  
HETATM   61  H21 UNL     1       1.039  -3.222  -0.368  1.00  0.00           H  
HETATM   62  H22 UNL     1      -4.966   0.734   1.735  1.00  0.00           H  
HETATM   63  H23 UNL     1      -5.894  -1.187   2.945  1.00  0.00           H  
HETATM   64  H24 UNL     1      -5.879  -3.483   3.394  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3
CONECT    3    4    4   39
CONECT    4    5   44
CONECT    5    6   37   37
CONECT    6    7   18   18
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   45
CONECT   10   11   12   12
CONECT   11   46
CONECT   12   13   47
CONECT   13   14   15   15
CONECT   14   48
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20
CONECT   20   21   35   49
CONECT   21   22
CONECT   22   23   31   50
CONECT   23   24   51   52
CONECT   24   25
CONECT   25   26   26   27
CONECT   27   28   53   54
CONECT   28   29   29   30
CONECT   30   55
CONECT   31   32   33   56
CONECT   32   57
CONECT   33   34   35   58
CONECT   34   59
CONECT   35   36   60
CONECT   36   61
CONECT   37   38   62
CONECT   38   39   39   63
CONECT   39   40
CONECT   40   64
END

HMDB0038820
     RDKit          3D
Isorhamnetin 3-(6''-malonylglucoside)
 64 67  0  0  0  0  0  0  0  0999 V2000
   -1.9606   -4.2684    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042   -3.9622    0.9346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5393   -2.7248    1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094   -1.6285    0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836   -0.3594    0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9996    0.8541    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7989    1.9380    0.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4998    3.0880   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3483    4.1802   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0534    5.4064   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9200    6.4961   -0.8056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8706    5.5939   -1.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701    4.5166   -1.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186    4.7860   -2.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2973    3.2934   -1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4657    2.2089   -1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780    2.2814   -1.7574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107    0.9640   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861   -0.0660   -0.7311 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970   -0.1652    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555    0.4692   -0.4902 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891   -0.0734   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953    0.8983   -0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375    0.3219   -0.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492   -0.7951   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588   -1.3818   -1.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6843   -1.3737   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4147   -0.6160    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9189    0.4132    0.9477 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6656   -1.0147    0.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6304   -0.5282    1.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9743   -0.7794    1.4392 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744   -1.7454    1.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090   -2.8397    0.9273 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046   -1.5820    0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855   -2.3410   -0.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5394   -0.2368    1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0702   -1.3047    2.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5802   -2.5621    2.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1177   -3.6366    2.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9595   -3.6748   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412   -5.3320   -0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596   -4.1946    0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2096   -1.7745   -0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2812    4.0496    0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8088    6.3726   -0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6096    6.5310   -1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777    4.2008   -2.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289    0.4601    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -0.9878   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420    1.2111   -1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630    1.7764    0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5535   -2.4128   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787   -1.4433   -1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5306   -0.7959    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261    0.3056    1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295   -1.3873    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665   -1.8837    2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414   -3.6029    1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118   -1.9833    1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389   -3.2221   -0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9661    0.7341    1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8942   -1.1873    2.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8794   -3.4832    3.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 22 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
  5 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39  3  1  0
 18  6  2  0
 35 20  1  0
 15  8  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  9 45  1  0
 11 46  1  0
 12 47  1  0
 14 48  1  0
 20 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 27 53  1  0
 27 54  1  0
 30 55  1  0
 31 56  1  0
 32 57  1  0
 33 58  1  0
 34 59  1  0
 35 60  1  0
 36 61  1  0
 37 62  1  0
 38 63  1  0
 40 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-[(6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoate	Generator

Chemical Formula

C₂₅H₂₄O₁₅

Average Molecular Weight

564.4491

Monoisotopic Molecular Weight

564.111520098

IUPAC Name

3-[(6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid

Traditional Name

3-[(6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid

CAS Registry Number

86555-37-5

SMILES

COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC(=O)CC(O)=O)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C25H24O15/c1-36-13-4-9(2-3-11(13)27)23-24(20(33)18-12(28)5-10(26)6-14(18)38-23)40-25-22(35)21(34)19(32)15(39-25)8-37-17(31)7-16(29)30/h2-6,15,19,21-22,25-28,32,34-35H,7-8H2,1H3,(H,29,30)

InChI Key

QCPKSTMYFZPGOX-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
3p-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Methoxyphenol
Methoxybenzene
Anisole
Phenoxy compound
Phenol ether
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
1,3-dicarbonyl compound
Dicarboxylic acid or derivatives
Pyran
Monosaccharide
Oxane
Heteroaromatic compound
Vinylogous acid
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Organoheterocyclic compound
Ether
Acetal
Polyol
Carboxylic acid
Oxacycle
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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	0.86 g/L	ALOGPS
logP	1.29	ALOGPS
logP	0.33	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.49	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	238.97 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	129.25 m³·mol⁻¹	ChemAxon
Polarizability	52.47 Å³	ChemAxon
Number of Rings	4	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]+	216.759	30932474
DeepCCS	[M-H]-	214.363	30932474
DeepCCS	[M-2H]-	247.386	30932474
DeepCCS	[M+Na]+	222.93	30932474
AllCCS	[M+H]+	223.0	32859911
AllCCS	[M+H-H2O]+	221.4	32859911
AllCCS	[M+NH4]+	224.4	32859911
AllCCS	[M+Na]+	224.9	32859911
AllCCS	[M-H]-	221.7	32859911
AllCCS	[M+Na-2H]-	223.2	32859911
AllCCS	[M+HCOO]-	225.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isorhamnetin 3-(6''-malonylglucoside)	COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC(=O)CC(O)=O)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	7232.7	Standard polar	33892256
Isorhamnetin 3-(6''-malonylglucoside)	COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC(=O)CC(O)=O)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	4449.0	Standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside)	COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC(=O)CC(O)=O)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	5125.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isorhamnetin 3-(6''-malonylglucoside),1TMS,isomer #1	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4920.6	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),1TMS,isomer #2	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4832.9	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),1TMS,isomer #3	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4930.5	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),1TMS,isomer #4	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4928.6	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),1TMS,isomer #5	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4939.3	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),1TMS,isomer #6	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4909.8	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),1TMS,isomer #7	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4948.9	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TMS,isomer #1	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4789.7	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TMS,isomer #10	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4658.2	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TMS,isomer #11	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4687.4	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TMS,isomer #12	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4788.0	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TMS,isomer #13	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4756.2	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TMS,isomer #14	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4815.1	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TMS,isomer #15	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4832.3	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TMS,isomer #16	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4754.5	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TMS,isomer #17	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4722.4	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TMS,isomer #18	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4807.4	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TMS,isomer #19	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4791.7	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TMS,isomer #2	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4754.9	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TMS,isomer #20	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4756.9	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TMS,isomer #21	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4713.3	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TMS,isomer #3	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4680.7	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TMS,isomer #4	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4806.8	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TMS,isomer #5	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4788.2	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TMS,isomer #6	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4808.7	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TMS,isomer #7	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4658.4	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TMS,isomer #8	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4624.6	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TMS,isomer #9	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4685.3	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),3TMS,isomer #1	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4584.1	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),3TMS,isomer #10	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4592.0	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),3TMS,isomer #11	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4544.5	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),3TMS,isomer #12	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4611.3	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),3TMS,isomer #13	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4716.8	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),3TMS,isomer #14	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4748.2	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),3TMS,isomer #15	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4722.7	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),3TMS,isomer #16	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4506.7	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),3TMS,isomer #17	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4543.1	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),3TMS,isomer #18	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4510.0	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),3TMS,isomer #19	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4558.1	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),3TMS,isomer #2	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4552.1	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),3TMS,isomer #20	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4513.0	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),3TMS,isomer #21	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4479.7	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),3TMS,isomer #22	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4527.1	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),3TMS,isomer #23	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4592.5	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),3TMS,isomer #24	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4645.0	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),3TMS,isomer #25	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4598.8	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),3TMS,isomer #26	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4584.6	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),3TMS,isomer #27	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4659.8	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),3TMS,isomer #28	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4701.7	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),3TMS,isomer #29	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4634.7	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),3TMS,isomer #3	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4672.6	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),3TMS,isomer #30	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4681.6	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),3TMS,isomer #31	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4777.8	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),3TMS,isomer #32	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4549.3	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),3TMS,isomer #33	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4671.1	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),3TMS,isomer #34	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4641.4	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),3TMS,isomer #35	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4605.3	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),3TMS,isomer #4	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4614.1	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),3TMS,isomer #5	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4695.1	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),3TMS,isomer #6	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4514.8	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),3TMS,isomer #7	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4636.8	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),3TMS,isomer #8	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4580.2	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),3TMS,isomer #9	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4657.8	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),4TMS,isomer #1	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4433.1	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),4TMS,isomer #10	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4603.9	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),4TMS,isomer #11	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4458.4	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),4TMS,isomer #12	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4422.2	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),4TMS,isomer #13	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4477.4	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),4TMS,isomer #14	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4553.5	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),4TMS,isomer #15	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4603.7	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),4TMS,isomer #16	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4567.7	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),4TMS,isomer #17	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4534.0	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),4TMS,isomer #18	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4575.2	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),4TMS,isomer #19	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4543.3	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),4TMS,isomer #2	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4525.0	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),4TMS,isomer #20	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4698.9	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),4TMS,isomer #21	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4452.6	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),4TMS,isomer #22	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4468.6	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),4TMS,isomer #23	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4453.0	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),4TMS,isomer #24	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4479.9	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),4TMS,isomer #25	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4511.7	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),4TMS,isomer #26	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4485.4	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),4TMS,isomer #27	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4454.5	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),4TMS,isomer #28	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4493.3	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),4TMS,isomer #29	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4460.3	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),4TMS,isomer #3	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4475.8	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),4TMS,isomer #30	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4578.4	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),4TMS,isomer #31	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4505.3	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),4TMS,isomer #32	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4545.5	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),4TMS,isomer #33	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4635.5	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),4TMS,isomer #34	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4607.1	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),4TMS,isomer #35	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4512.8	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),4TMS,isomer #4	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4550.3	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),4TMS,isomer #5	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4493.5	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),4TMS,isomer #6	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4456.0	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),4TMS,isomer #7	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4512.3	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),4TMS,isomer #8	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4588.8	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),4TMS,isomer #9	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4634.8	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),1TBDMS,isomer #1	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5154.4	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),1TBDMS,isomer #2	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5110.4	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),1TBDMS,isomer #3	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5188.4	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),1TBDMS,isomer #4	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5196.2	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),1TBDMS,isomer #5	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5193.8	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),1TBDMS,isomer #6	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	5131.5	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),1TBDMS,isomer #7	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5155.2	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TBDMS,isomer #1	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5190.1	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TBDMS,isomer #10	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5123.2	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TBDMS,isomer #11	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5139.3	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TBDMS,isomer #12	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5182.0	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TBDMS,isomer #13	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	5157.4	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TBDMS,isomer #14	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5213.4	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TBDMS,isomer #15	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5230.6	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TBDMS,isomer #16	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5174.0	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TBDMS,isomer #17	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	5145.2	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TBDMS,isomer #18	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5210.9	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TBDMS,isomer #19	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5186.7	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TBDMS,isomer #2	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5167.9	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TBDMS,isomer #20	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	5162.3	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TBDMS,isomer #21	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5170.2	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TBDMS,isomer #3	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5141.1	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TBDMS,isomer #4	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5192.9	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TBDMS,isomer #5	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5180.7	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TBDMS,isomer #6	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5201.4	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TBDMS,isomer #7	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5134.3	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TBDMS,isomer #8	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	5108.2	Semi standard non polar	33892256
Isorhamnetin 3-(6''-malonylglucoside),2TBDMS,isomer #9	COC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5131.4	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 - Isorhamnetin 3-(6''-malonylglucoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-000b-9322430000-6e098d98ac11717d3da2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(6''-malonylglucoside) GC-MS (1 TMS) - 70eV, Positive	splash10-00ri-9320124000-5e1bfd772c4e648034fe	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(6''-malonylglucoside) GC-MS ("Isorhamnetin 3-(6''-malonylglucoside),1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(6''-malonylglucoside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(6''-malonylglucoside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(6''-malonylglucoside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(6''-malonylglucoside) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(6''-malonylglucoside) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(6''-malonylglucoside) GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(6''-malonylglucoside) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(6''-malonylglucoside) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(6''-malonylglucoside) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(6''-malonylglucoside) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(6''-malonylglucoside) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(6''-malonylglucoside) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(6''-malonylglucoside) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(6''-malonylglucoside) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(6''-malonylglucoside) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(6''-malonylglucoside) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(6''-malonylglucoside) GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(6''-malonylglucoside) GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(6''-malonylglucoside) GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(6''-malonylglucoside) GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(6''-malonylglucoside) GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(6''-malonylglucoside) 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 - Isorhamnetin 3-(6''-malonylglucoside) 10V, Positive-QTOF	splash10-014i-2017290000-0dc4facbfb8d77114280	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-(6''-malonylglucoside) 20V, Positive-QTOF	splash10-014i-1039110000-5defa2ee9c5a17616b73	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-(6''-malonylglucoside) 40V, Positive-QTOF	splash10-0fri-4669000000-527a7e789fb71807c106	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-(6''-malonylglucoside) 10V, Negative-QTOF	splash10-0i0r-7714290000-7b438128fe22535b6535	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-(6''-malonylglucoside) 20V, Negative-QTOF	splash10-0ldi-9646130000-86dbebed25d430190357	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-(6''-malonylglucoside) 40V, Negative-QTOF	splash10-0kub-6694000000-2151279532d2e81fe2d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-(6''-malonylglucoside) 10V, Positive-QTOF	splash10-014i-0000090000-b3f5452558c8509d4850	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-(6''-malonylglucoside) 20V, Positive-QTOF	splash10-014i-0000090000-3588781718b259d655c9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-(6''-malonylglucoside) 40V, Positive-QTOF	splash10-0gb9-1900140000-766fd16affc3b46189cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-(6''-malonylglucoside) 10V, Negative-QTOF	splash10-03di-0000090000-569c81f98e8aa3f83c90	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-(6''-malonylglucoside) 20V, Negative-QTOF	splash10-03di-0300090000-8db1b0f15ce7f8591da1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-(6''-malonylglucoside) 40V, Negative-QTOF	splash10-0fzl-1910030000-e42cf5ed22f362ef7a0a	2021-09-23	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

FDB018247

KNApSAcK ID

C00006006

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

74977620

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 Isorhamnetin 3-(6''-malonylglucoside) (HMDB0038820)

MOL for HMDB0038820 (Isorhamnetin 3-(6''-malonylglucoside))

3D MOL for HMDB0038820 (Isorhamnetin 3-(6''-malonylglucoside))

3D SDF for HMDB0038820 (Isorhamnetin 3-(6''-malonylglucoside))

3D-SDF for HMDB0038820 (Isorhamnetin 3-(6''-malonylglucoside))

PDB for HMDB0038820 (Isorhamnetin 3-(6''-malonylglucoside))

3D PDB for HMDB0038820 (Isorhamnetin 3-(6''-malonylglucoside))

SMILES for HMDB0038820 (Isorhamnetin 3-(6''-malonylglucoside))

INCHI for HMDB0038820 (Isorhamnetin 3-(6''-malonylglucoside))

Structure for HMDB0038820 (Isorhamnetin 3-(6''-malonylglucoside))

3D Structure for HMDB0038820 (Isorhamnetin 3-(6''-malonylglucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra