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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:28:42 UTC

Update Date

2022-03-07 02:56:24 UTC

HMDB ID

HMDB0039934

Secondary Accession Numbers

HMDB39934

Metabolite Identification

Common Name

Chrysin 7-[rhamnosyl-(1->4)-glucoside]

Description

Chrysin 7-[rhamnosyl-(1->4)-glucoside] belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Chrysin 7-[rhamnosyl-(1->4)-glucoside] has been detected, but not quantified in, fruits. This could make chrysin 7-[rhamnosyl-(1->4)-glucoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Chrysin 7-[rhamnosyl-(1->4)-glucoside].

Structure

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


  Mrv0541 05061311312D          

 40 44  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 11  1  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
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 13  8  1  0  0  0  0
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 15  9  1  0  0  0  0
 16  9  2  0  0  0  0
 16 12  1  0  0  0  0
 17  8  2  0  0  0  0
 18 10  1  0  0  0  0
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 33 22  1  0  0  0  0
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 37 13  1  0  0  0  0
 37 27  1  0  0  0  0
 38 16  1  0  0  0  0
 38 17  1  0  0  0  0
 39 18  1  0  0  0  0
 39 27  1  0  0  0  0
 40 25  1  0  0  0  0
 40 26  1  0  0  0  0
M  END

HMDB0039934
     RDKit          3D
Chrysin 7-[rhamnosyl-(1->4)-glucoside]
 70 74  0  0  0  0  0  0  0  0999 V2000
   -6.3825    1.6616    2.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0418    1.2360    2.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0730   -1.3619   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9024   -1.9251    0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9983   -3.4409    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912   -3.9815   -0.7876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7390   -1.6238   -0.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -0.1842   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107    0.1008   -0.7991 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841   -0.1459   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9996   -1.1969    1.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6002   -1.0413   -1.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1463   -0.7619   -1.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2668    1.5984   -1.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8772    1.9435    0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3154    3.2737    1.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2366    2.5348    3.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0293    0.6792   -2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4523   -1.6967   -0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 37 67  1  0
 38 68  1  0
 39 69  1  0
 40 70  1  0
M  END


  Mrv0541 05061311312D          

 40 44  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16  9  2  0  0  0  0
 16 12  1  0  0  0  0
 17  8  2  0  0  0  0
 18 10  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  1  0  0  0  0
 21 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 18  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 10  1  0  0  0  0
 29 14  1  0  0  0  0
 30 15  2  0  0  0  0
 31 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 22  1  0  0  0  0
 34 23  1  0  0  0  0
 35 24  1  0  0  0  0
 36 11  1  0  0  0  0
 36 26  1  0  0  0  0
 37 13  1  0  0  0  0
 37 27  1  0  0  0  0
 38 16  1  0  0  0  0
 38 17  1  0  0  0  0
 39 18  1  0  0  0  0
 39 27  1  0  0  0  0
 40 25  1  0  0  0  0
 40 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039934

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=CC=C3)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O13/c1-11-20(31)21(32)23(34)26(36-11)40-25-18(10-28)39-27(24(35)22(25)33)37-13-7-14(29)19-15(30)9-16(38-17(19)8-13)12-5-3-2-4-6-12/h2-9,11,18,20-29,31-35H,10H2,1H3

> <INCHI_KEY>
LFECMQHDADBFMC-UHFFFAOYSA-N

> <FORMULA>
C27H30O13

> <MOLECULAR_WEIGHT>
562.5193

> <EXACT_MASS>
562.168641046

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
56.130315365004506

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
0.018260683000000888

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.941461153780153

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.514058787291278

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981386860022715

> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999996

> <JCHEM_REFRACTIVITY>
133.94699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039934
     RDKit          3D
Chrysin 7-[rhamnosyl-(1->4)-glucoside]
 70 74  0  0  0  0  0  0  0  0999 V2000
   -6.3825    1.6616    2.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0418    1.2360    2.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0074   -0.1478    2.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8809   -0.6619    0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7013   -0.3194    0.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0730   -1.3619   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9024   -1.9251    0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9983   -3.4409    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912   -3.9815   -0.7876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7390   -1.6238   -0.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -0.1842   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107    0.1008   -0.7991 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841   -0.1459   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143   -0.9343    0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996   -1.1969    1.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733   -1.9825    2.7936 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1696   -0.6957    1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975   -0.9313    1.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4615   -1.6326    2.7709 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5354   -0.3620    1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4673    0.4178    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6444    1.0389   -0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9063    0.7531   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9894    1.4197   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8067    2.3428   -1.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5177    2.6419   -2.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4874    1.9799   -1.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881    0.5951   -0.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1749    0.0774    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693    0.3457   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660    0.1993   -1.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9555    0.3119   -2.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002   -1.0413   -1.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379   -0.6330   -2.6007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0435   -0.0857    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1463   -0.7619   -1.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7677    1.3693   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2668    1.5984   -1.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8772    1.9435    0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3154    3.2737    1.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2366    2.5348    3.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8189    0.7997    3.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0447    1.8939    2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575    1.6218    2.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1092   -1.7485    0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041   -2.1919   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8928   -1.5148    1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486   -3.8837    0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794   -3.8125    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463   -4.6711   -1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519    0.2137    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073   -1.3344    1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2890   -2.3954    3.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4843   -0.5473    1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0727    0.0269    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9926    1.1619   -0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6687    2.8479   -2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4382    3.3811   -2.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4791    2.1839   -1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122    0.9520   -1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333    1.0795   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0293    0.6792   -2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9212   -1.8282   -2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4878   -1.2848   -3.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9981   -0.2381    0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4523   -1.6967   -0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7555    1.9152   -0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6967    0.9792   -2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8117    2.0574    0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8848    3.5616    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 21 28  1  0
 28 29  1  0
 29 30  2  0
 11 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
  4 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39  2  1  0
 33  6  1  0
 30 13  1  0
 29 17  1  0
 27 22  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  4 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 11 51  1  0
 14 52  1  0
 16 53  1  0
 20 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  1  0
 40 70  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      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   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       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3   12                                                       
CONECT    6    4   12                                                       
CONECT    7   13   14                                                       
CONECT    8   13   17                                                       
CONECT    9   15   16                                                       
CONECT   10   18   28                                                       
CONECT   11    1   20   36                                                  
CONECT   12    5    6   16                                                  
CONECT   13    7    8   37                                                  
CONECT   14    7   19   29                                                  
CONECT   15    9   19   30                                                  
CONECT   16    9   12   38                                                  
CONECT   17    8   19   38                                                  
CONECT   18   10   25   39                                                  
CONECT   19   14   15   17                                                  
CONECT   20   11   21   31                                                  
CONECT   21   20   23   32                                                  
CONECT   22   24   25   33                                                  
CONECT   23   21   26   34                                                  
CONECT   24   22   27   35                                                  
CONECT   25   18   22   40                                                  
CONECT   26   23   36   40                                                  
CONECT   27   24   37   39                                                  
CONECT   28   10                                                            
CONECT   29   14                                                            
CONECT   30   15                                                            
CONECT   31   20                                                            
CONECT   32   21                                                            
CONECT   33   22                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
CONECT   36   11   26                                                       
CONECT   37   13   27                                                       
CONECT   38   16   17                                                       
CONECT   39   18   27                                                       
CONECT   40   25   26                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

COMPND    HMDB0039934
HETATM    1  C1  UNL     1      -6.382   1.662   2.880  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.042   1.236   2.271  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.007  -0.148   2.232  1.00  0.00           O  
HETATM    4  C3  UNL     1      -4.881  -0.662   0.963  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.701  -0.319   0.346  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.073  -1.362  -0.318  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.902  -1.925   0.480  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.998  -3.441   0.494  1.00  0.00           C  
HETATM    9  O3  UNL     1      -2.091  -3.981  -0.788  1.00  0.00           O  
HETATM   10  O4  UNL     1      -0.739  -1.624  -0.246  1.00  0.00           O  
HETATM   11  C7  UNL     1      -0.687  -0.184  -0.386  1.00  0.00           C  
HETATM   12  O5  UNL     1       0.611   0.101  -0.799  1.00  0.00           O  
HETATM   13  C8  UNL     1       1.784  -0.146  -0.169  1.00  0.00           C  
HETATM   14  C9  UNL     1       1.814  -0.934   0.991  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.000  -1.197   1.632  1.00  0.00           C  
HETATM   16  O6  UNL     1       3.073  -1.982   2.794  1.00  0.00           O  
HETATM   17  C11 UNL     1       4.170  -0.696   1.154  1.00  0.00           C  
HETATM   18  C12 UNL     1       5.398  -0.931   1.749  1.00  0.00           C  
HETATM   19  O7  UNL     1       5.461  -1.633   2.771  1.00  0.00           O  
HETATM   20  C13 UNL     1       6.535  -0.362   1.171  1.00  0.00           C  
HETATM   21  C14 UNL     1       6.467   0.418   0.037  1.00  0.00           C  
HETATM   22  C15 UNL     1       7.644   1.039  -0.586  1.00  0.00           C  
HETATM   23  C16 UNL     1       8.906   0.753  -0.156  1.00  0.00           C  
HETATM   24  C17 UNL     1       9.989   1.420  -0.741  1.00  0.00           C  
HETATM   25  C18 UNL     1       9.807   2.343  -1.731  1.00  0.00           C  
HETATM   26  C19 UNL     1       8.518   2.642  -2.180  1.00  0.00           C  
HETATM   27  C20 UNL     1       7.487   1.980  -1.592  1.00  0.00           C  
HETATM   28  O8  UNL     1       5.288   0.595  -0.474  1.00  0.00           O  
HETATM   29  C21 UNL     1       4.175   0.077   0.032  1.00  0.00           C  
HETATM   30  C22 UNL     1       2.969   0.346  -0.625  1.00  0.00           C  
HETATM   31  C23 UNL     1      -1.666   0.199  -1.464  1.00  0.00           C  
HETATM   32  O9  UNL     1      -0.956   0.312  -2.663  1.00  0.00           O  
HETATM   33  C24 UNL     1      -2.600  -1.041  -1.683  1.00  0.00           C  
HETATM   34  O10 UNL     1      -3.538  -0.633  -2.601  1.00  0.00           O  
HETATM   35  C25 UNL     1      -6.043  -0.086   0.132  1.00  0.00           C  
HETATM   36  O11 UNL     1      -6.146  -0.762  -1.059  1.00  0.00           O  
HETATM   37  C26 UNL     1      -5.768   1.369  -0.105  1.00  0.00           C  
HETATM   38  O12 UNL     1      -5.267   1.598  -1.379  1.00  0.00           O  
HETATM   39  C27 UNL     1      -4.877   1.943   0.974  1.00  0.00           C  
HETATM   40  O13 UNL     1      -5.315   3.274   1.193  1.00  0.00           O  
HETATM   41  H1  UNL     1      -6.237   2.535   3.558  1.00  0.00           H  
HETATM   42  H2  UNL     1      -6.819   0.800   3.416  1.00  0.00           H  
HETATM   43  H3  UNL     1      -7.045   1.894   2.022  1.00  0.00           H  
HETATM   44  H4  UNL     1      -4.257   1.622   2.967  1.00  0.00           H  
HETATM   45  H5  UNL     1      -5.109  -1.748   0.971  1.00  0.00           H  
HETATM   46  H6  UNL     1      -3.804  -2.192  -0.333  1.00  0.00           H  
HETATM   47  H7  UNL     1      -1.893  -1.515   1.483  1.00  0.00           H  
HETATM   48  H8  UNL     1      -1.049  -3.884   0.915  1.00  0.00           H  
HETATM   49  H9  UNL     1      -2.879  -3.813   1.065  1.00  0.00           H  
HETATM   50  H10 UNL     1      -1.446  -4.671  -1.000  1.00  0.00           H  
HETATM   51  H11 UNL     1      -0.952   0.214   0.594  1.00  0.00           H  
HETATM   52  H12 UNL     1       0.907  -1.334   1.375  1.00  0.00           H  
HETATM   53  H13 UNL     1       2.289  -2.395   3.247  1.00  0.00           H  
HETATM   54  H14 UNL     1       7.484  -0.547   1.643  1.00  0.00           H  
HETATM   55  H15 UNL     1       9.073   0.027   0.612  1.00  0.00           H  
HETATM   56  H16 UNL     1      10.993   1.162  -0.371  1.00  0.00           H  
HETATM   57  H17 UNL     1      10.669   2.848  -2.158  1.00  0.00           H  
HETATM   58  H18 UNL     1       8.438   3.381  -2.964  1.00  0.00           H  
HETATM   59  H19 UNL     1       6.479   2.184  -1.918  1.00  0.00           H  
HETATM   60  H20 UNL     1       3.012   0.952  -1.495  1.00  0.00           H  
HETATM   61  H21 UNL     1      -2.233   1.080  -1.184  1.00  0.00           H  
HETATM   62  H22 UNL     1      -0.029   0.679  -2.507  1.00  0.00           H  
HETATM   63  H23 UNL     1      -1.921  -1.828  -2.095  1.00  0.00           H  
HETATM   64  H24 UNL     1      -3.488  -1.285  -3.372  1.00  0.00           H  
HETATM   65  H25 UNL     1      -6.998  -0.238   0.689  1.00  0.00           H  
HETATM   66  H26 UNL     1      -6.452  -1.697  -0.960  1.00  0.00           H  
HETATM   67  H27 UNL     1      -6.756   1.915  -0.048  1.00  0.00           H  
HETATM   68  H28 UNL     1      -5.697   0.979  -2.040  1.00  0.00           H  
HETATM   69  H29 UNL     1      -3.812   2.057   0.639  1.00  0.00           H  
HETATM   70  H30 UNL     1      -5.885   3.562   0.441  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   39   44
CONECT    3    4
CONECT    4    5   35   45
CONECT    5    6
CONECT    6    7   33   46
CONECT    7    8   10   47
CONECT    8    9   48   49
CONECT    9   50
CONECT   10   11
CONECT   11   12   31   51
CONECT   12   13
CONECT   13   14   14   30
CONECT   14   15   52
CONECT   15   16   17   17
CONECT   16   53
CONECT   17   18   29
CONECT   18   19   19   20
CONECT   20   21   21   54
CONECT   21   22   28
CONECT   22   23   23   27
CONECT   23   24   55
CONECT   24   25   25   56
CONECT   25   26   57
CONECT   26   27   27   58
CONECT   27   59
CONECT   28   29
CONECT   29   30   30
CONECT   30   60
CONECT   31   32   33   61
CONECT   32   62
CONECT   33   34   63
CONECT   34   64
CONECT   35   36   37   65
CONECT   36   66
CONECT   37   38   39   67
CONECT   38   68
CONECT   39   40   69
CONECT   40   70
END

HMDB0039934
     RDKit          3D
Chrysin 7-[rhamnosyl-(1->4)-glucoside]
 70 74  0  0  0  0  0  0  0  0999 V2000
   -6.3825    1.6616    2.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0418    1.2360    2.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0074   -0.1478    2.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8809   -0.6619    0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7013   -0.3194    0.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0730   -1.3619   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9024   -1.9251    0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9983   -3.4409    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912   -3.9815   -0.7876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7390   -1.6238   -0.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -0.1842   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107    0.1008   -0.7991 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841   -0.1459   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143   -0.9343    0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996   -1.1969    1.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733   -1.9825    2.7936 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1696   -0.6957    1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975   -0.9313    1.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4615   -1.6326    2.7709 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5354   -0.3620    1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4673    0.4178    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6444    1.0389   -0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9063    0.7531   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9894    1.4197   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8067    2.3428   -1.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5177    2.6419   -2.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4874    1.9799   -1.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881    0.5951   -0.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1749    0.0774    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693    0.3457   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660    0.1993   -1.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9555    0.3119   -2.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002   -1.0413   -1.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379   -0.6330   -2.6007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0435   -0.0857    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1463   -0.7619   -1.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7677    1.3693   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2668    1.5984   -1.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8772    1.9435    0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3154    3.2737    1.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2366    2.5348    3.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8189    0.7997    3.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0447    1.8939    2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575    1.6218    2.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1092   -1.7485    0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041   -2.1919   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8928   -1.5148    1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486   -3.8837    0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794   -3.8125    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463   -4.6711   -1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519    0.2137    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073   -1.3344    1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2890   -2.3954    3.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4843   -0.5473    1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0727    0.0269    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9926    1.1619   -0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6687    2.8479   -2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4382    3.3811   -2.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4791    2.1839   -1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122    0.9520   -1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333    1.0795   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0293    0.6792   -2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9212   -1.8282   -2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4878   -1.2848   -3.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9981   -0.2381    0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4523   -1.6967   -0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7555    1.9152   -0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6967    0.9792   -2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8117    2.0574    0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8848    3.5616    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 21 28  1  0
 28 29  1  0
 29 30  2  0
 11 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
  4 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39  2  1  0
 33  6  1  0
 30 13  1  0
 29 17  1  0
 27 22  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  4 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 11 51  1  0
 14 52  1  0
 16 53  1  0
 20 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  1  0
 40 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₀O₁₃

Average Molecular Weight

562.5193

Monoisotopic Molecular Weight

562.168641046

IUPAC Name

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

Traditional Name

7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-phenylchromen-4-one

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=CC=C3)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C27H30O13/c1-11-20(31)21(32)23(34)26(36-11)40-25-18(10-28)39-27(24(35)22(25)33)37-13-7-14(29)19-15(30)9-16(38-17(19)8-13)12-5-3-2-4-6-12/h2-9,11,18,20-29,31-35H,10H2,1H3

InChI Key

LFECMQHDADBFMC-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Benzenoid
Monocyclic benzene moiety
Oxane
Pyran
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
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: HMDB0039934)
Cytoplasm (HMDB: HMDB0039934)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039934)

Source

Exogenous

Food

Food (HMDB: HMDB0039934)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0039934)

Not Available

Nutrient (HMDB: HMDB0039934)

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	1.85 g/L	ALOGPS
logP	0.14	ALOGPS
logP	0.018	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	8.51	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	204.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	133.95 m³·mol⁻¹	ChemAxon
Polarizability	56.13 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]+	225.003	30932474
DeepCCS	[M-H]-	222.608	30932474
DeepCCS	[M-2H]-	255.492	30932474
DeepCCS	[M+Na]+	230.916	30932474
AllCCS	[M+H]+	226.8	32859911
AllCCS	[M+H-H2O]+	225.4	32859911
AllCCS	[M+NH4]+	228.2	32859911
AllCCS	[M+Na]+	228.5	32859911
AllCCS	[M-H]-	219.5	32859911
AllCCS	[M+Na-2H]-	221.4	32859911
AllCCS	[M+HCOO]-	223.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chrysin 7-[rhamnosyl-(1->4)-glucoside]	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=CC=C3)C(O)C2O)C(O)C(O)C1O	5266.5	Standard polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside]	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=CC=C3)C(O)C2O)C(O)C(O)C1O	4800.1	Standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside]	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=CC=C3)C(O)C2O)C(O)C(O)C1O	5272.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Chrysin 7-[rhamnosyl-(1->4)-glucoside],1TMS,isomer #1	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O)C(O)C1O	4882.0	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],1TMS,isomer #2	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O)C(O)C1O	4827.7	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],1TMS,isomer #3	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	4879.4	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],1TMS,isomer #4	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	4877.2	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],1TMS,isomer #5	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	4843.5	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],1TMS,isomer #6	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	4842.7	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],1TMS,isomer #7	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	4870.4	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TMS,isomer #1	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O)C(O)C1O	4758.6	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TMS,isomer #10	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	4678.9	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TMS,isomer #11	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	4733.5	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TMS,isomer #12	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	4796.5	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TMS,isomer #13	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	4755.5	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TMS,isomer #14	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	4745.0	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TMS,isomer #15	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	4783.6	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TMS,isomer #16	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4734.1	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TMS,isomer #17	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4725.7	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TMS,isomer #18	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4765.0	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TMS,isomer #19	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4736.2	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TMS,isomer #2	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	4806.2	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TMS,isomer #20	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4737.3	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TMS,isomer #21	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4741.9	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TMS,isomer #3	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	4787.7	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TMS,isomer #4	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	4746.2	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TMS,isomer #5	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	4735.4	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TMS,isomer #6	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	4779.0	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TMS,isomer #7	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	4759.0	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TMS,isomer #8	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	4744.7	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TMS,isomer #9	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	4691.8	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],3TMS,isomer #1	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	4684.2	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],3TMS,isomer #10	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4643.6	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],3TMS,isomer #11	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4633.2	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],3TMS,isomer #12	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4682.4	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],3TMS,isomer #13	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4638.1	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],3TMS,isomer #14	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4650.1	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],3TMS,isomer #15	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4646.4	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],3TMS,isomer #16	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	4666.0	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],3TMS,isomer #17	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	4616.9	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],3TMS,isomer #18	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	4613.0	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],3TMS,isomer #19	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	4657.0	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],3TMS,isomer #2	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	4657.4	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],3TMS,isomer #20	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4589.7	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],3TMS,isomer #21	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4589.1	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],3TMS,isomer #22	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4628.5	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],3TMS,isomer #23	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4594.8	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],3TMS,isomer #24	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4601.6	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],3TMS,isomer #25	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4604.4	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],3TMS,isomer #26	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4666.6	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],3TMS,isomer #27	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4662.4	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],3TMS,isomer #28	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4707.2	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],3TMS,isomer #29	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4658.7	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],3TMS,isomer #3	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	4602.7	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],3TMS,isomer #30	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4663.9	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],3TMS,isomer #31	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4667.1	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],3TMS,isomer #32	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4632.8	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],3TMS,isomer #33	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4641.0	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],3TMS,isomer #34	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4640.0	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],3TMS,isomer #35	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4639.3	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],3TMS,isomer #4	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	4596.4	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],3TMS,isomer #5	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	4640.7	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],3TMS,isomer #6	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	4712.8	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],3TMS,isomer #7	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	4684.9	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],3TMS,isomer #8	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	4674.0	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],3TMS,isomer #9	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	4720.1	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],4TMS,isomer #1	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	4582.3	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],4TMS,isomer #10	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4521.4	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],4TMS,isomer #11	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4586.7	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],4TMS,isomer #12	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4570.8	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],4TMS,isomer #13	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4631.5	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],4TMS,isomer #14	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4574.9	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],4TMS,isomer #15	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4585.5	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],4TMS,isomer #16	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4592.2	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],4TMS,isomer #17	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4532.5	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],4TMS,isomer #18	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4548.7	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],4TMS,isomer #19	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4554.4	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],4TMS,isomer #2	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	4535.7	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],4TMS,isomer #20	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4562.6	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],4TMS,isomer #21	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4536.7	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],4TMS,isomer #22	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4522.2	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],4TMS,isomer #23	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4582.6	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],4TMS,isomer #24	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4521.3	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],4TMS,isomer #25	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4541.8	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],4TMS,isomer #26	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4540.2	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],4TMS,isomer #27	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4487.1	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],4TMS,isomer #28	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4509.0	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],4TMS,isomer #29	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4506.1	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],4TMS,isomer #3	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	4533.7	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],4TMS,isomer #30	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4527.5	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],4TMS,isomer #31	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4568.5	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],4TMS,isomer #32	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4580.4	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],4TMS,isomer #33	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4583.5	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],4TMS,isomer #34	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4573.6	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],4TMS,isomer #35	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4547.6	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],4TMS,isomer #4	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	4592.9	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],4TMS,isomer #5	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4502.7	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],4TMS,isomer #6	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4508.9	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],4TMS,isomer #7	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4567.2	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],4TMS,isomer #8	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4495.7	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],4TMS,isomer #9	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4515.4	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],1TBDMS,isomer #1	CC1OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O)C(O)C1O	5088.5	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],1TBDMS,isomer #2	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O)C(O)C1O	5056.3	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],1TBDMS,isomer #3	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	5122.2	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],1TBDMS,isomer #4	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5115.8	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],1TBDMS,isomer #5	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5071.5	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],1TBDMS,isomer #6	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5075.8	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],1TBDMS,isomer #7	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5100.1	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TBDMS,isomer #1	CC1OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(OC3=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O)C(O)C1O	5154.9	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TBDMS,isomer #10	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5132.2	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TBDMS,isomer #11	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5160.6	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TBDMS,isomer #12	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5237.6	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TBDMS,isomer #13	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5168.3	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TBDMS,isomer #14	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5180.3	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TBDMS,isomer #15	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5212.6	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TBDMS,isomer #16	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5152.7	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TBDMS,isomer #17	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5169.9	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TBDMS,isomer #18	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5200.2	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TBDMS,isomer #19	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5143.3	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TBDMS,isomer #2	CC1OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	5228.4	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TBDMS,isomer #20	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5140.7	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TBDMS,isomer #21	CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5152.8	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TBDMS,isomer #3	CC1OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5206.9	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TBDMS,isomer #4	CC1OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5131.6	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TBDMS,isomer #5	CC1OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5143.8	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TBDMS,isomer #6	CC1OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5182.2	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TBDMS,isomer #7	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	5193.1	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TBDMS,isomer #8	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5178.3	Semi standard non polar	33892256
Chrysin 7-[rhamnosyl-(1->4)-glucoside],2TBDMS,isomer #9	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C=C(C5=CC=CC=C5)OC4=C3)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5108.6	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 - Chrysin 7-[rhamnosyl-(1->4)-glucoside] GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-6383090000-44c5a50757ba7405f9ee	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysin 7-[rhamnosyl-(1->4)-glucoside] GC-MS (1 TMS) - 70eV, Positive	splash10-01b9-9536117000-f0f338315696737fdb83	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysin 7-[rhamnosyl-(1->4)-glucoside] GC-MS ("Chrysin 7-[rhamnosyl-(1->4)-glucoside],1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysin 7-[rhamnosyl-(1->4)-glucoside] GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysin 7-[rhamnosyl-(1->4)-glucoside] GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysin 7-[rhamnosyl-(1->4)-glucoside] GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysin 7-[rhamnosyl-(1->4)-glucoside] GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysin 7-[rhamnosyl-(1->4)-glucoside] GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysin 7-[rhamnosyl-(1->4)-glucoside] GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysin 7-[rhamnosyl-(1->4)-glucoside] GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysin 7-[rhamnosyl-(1->4)-glucoside] GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysin 7-[rhamnosyl-(1->4)-glucoside] GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysin 7-[rhamnosyl-(1->4)-glucoside] GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysin 7-[rhamnosyl-(1->4)-glucoside] GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysin 7-[rhamnosyl-(1->4)-glucoside] GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysin 7-[rhamnosyl-(1->4)-glucoside] GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysin 7-[rhamnosyl-(1->4)-glucoside] GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysin 7-[rhamnosyl-(1->4)-glucoside] GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysin 7-[rhamnosyl-(1->4)-glucoside] GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysin 7-[rhamnosyl-(1->4)-glucoside] GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysin 7-[rhamnosyl-(1->4)-glucoside] GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysin 7-[rhamnosyl-(1->4)-glucoside] GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysin 7-[rhamnosyl-(1->4)-glucoside] GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysin 7-[rhamnosyl-(1->4)-glucoside] GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysin 7-[rhamnosyl-(1->4)-glucoside] 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 - Chrysin 7-[rhamnosyl-(1->4)-glucoside] 10V, Positive-QTOF	splash10-0a4j-0193360000-115d1e7b391f09faeaab	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysin 7-[rhamnosyl-(1->4)-glucoside] 20V, Positive-QTOF	splash10-0a4i-0192100000-e99675368f9e2ffb9ebd	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysin 7-[rhamnosyl-(1->4)-glucoside] 40V, Positive-QTOF	splash10-0a4i-1391000000-4609ace71ffe6f4f9fe9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysin 7-[rhamnosyl-(1->4)-glucoside] 10V, Negative-QTOF	splash10-0ik9-2391480000-dffc570a1cf08d2e4bfc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysin 7-[rhamnosyl-(1->4)-glucoside] 20V, Negative-QTOF	splash10-0udi-1292110000-979c058589118dc1781d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysin 7-[rhamnosyl-(1->4)-glucoside] 40V, Negative-QTOF	splash10-0udi-2390000000-77820797e2033355e6bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysin 7-[rhamnosyl-(1->4)-glucoside] 10V, Negative-QTOF	splash10-03di-0000190000-4591766ada0c8f76b43a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysin 7-[rhamnosyl-(1->4)-glucoside] 20V, Negative-QTOF	splash10-0ik9-0050790000-d37b4bd9c6ab2a142271	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysin 7-[rhamnosyl-(1->4)-glucoside] 40V, Negative-QTOF	splash10-0udi-0090010000-2715bd55a577647fb106	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysin 7-[rhamnosyl-(1->4)-glucoside] 10V, Positive-QTOF	splash10-0bt9-0090040000-be0497343904e9bc72a4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysin 7-[rhamnosyl-(1->4)-glucoside] 20V, Positive-QTOF	splash10-0b90-0090910000-d4630ff1f910cefddbfc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysin 7-[rhamnosyl-(1->4)-glucoside] 40V, Positive-QTOF	splash10-0a4i-0090000000-7547dcf3c2a7b5109737	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

FDB019596

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78161769

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 Chrysin 7-[rhamnosyl-(1->4)-glucoside] (HMDB0039934)

MOL for HMDB0039934 (Chrysin 7-[rhamnosyl-(1->4)-glucoside])

3D MOL for HMDB0039934 (Chrysin 7-[rhamnosyl-(1->4)-glucoside])

3D SDF for HMDB0039934 (Chrysin 7-[rhamnosyl-(1->4)-glucoside])

3D-SDF for HMDB0039934 (Chrysin 7-[rhamnosyl-(1->4)-glucoside])

PDB for HMDB0039934 (Chrysin 7-[rhamnosyl-(1->4)-glucoside])

3D PDB for HMDB0039934 (Chrysin 7-[rhamnosyl-(1->4)-glucoside])

SMILES for HMDB0039934 (Chrysin 7-[rhamnosyl-(1->4)-glucoside])

INCHI for HMDB0039934 (Chrysin 7-[rhamnosyl-(1->4)-glucoside])

Structure for HMDB0039934 (Chrysin 7-[rhamnosyl-(1->4)-glucoside])

3D Structure for HMDB0039934 (Chrysin 7-[rhamnosyl-(1->4)-glucoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra