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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:34:14 UTC

Update Date

2022-03-07 02:55:17 UTC

HMDB ID

HMDB0037333

Secondary Accession Numbers

HMDB37333

Metabolite Identification

Common Name

8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate

Description

8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate belongs to the class of organic compounds known as flavonoid-8-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C8-position. Based on a literature review very few articles have been published on 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate.

Structure

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


  Mrv0541 05061309432D          

 38 41  0  0  0  0            999 V2000
    7.8592   -1.2375    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
    6.4302   -0.4125    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    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
    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
    1.4289    0.0000    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
    4.2868    0.0000    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12  3  1  0  0  0  0
 13  6  2  0  0  0  0
 13  8  1  0  0  0  0
 14  4  1  0  0  0  0
 14 12  2  0  0  0  0
 15  7  1  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
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 22 19  1  0  0  0  0
 23  7  1  0  0  0  0
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 33  1  1  0  0  0  0
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 37 14  1  0  0  0  0
 38 30  1  0  0  0  0
 38 31  2  0  0  0  0
 38 32  2  0  0  0  0
 38 37  1  0  0  0  0
M  END

HMDB0037333
     RDKit          3D
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate
 60 63  0  0  0  0  0  0  0  0999 V2000
    5.1899   -4.0092    1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5910   -2.8925    1.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5290   -1.7876    1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923   -0.6437    0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    0.5290    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5624    1.7010    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042    2.9204   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425    4.0558   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618    5.1500   -0.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229    3.9303   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    4.9708   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4605    6.2220   -0.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2611    4.7269   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156    3.4780    0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1010    3.2777    0.3609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689    2.4082    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3970    1.1769    0.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7965    0.3045   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1374    0.1401   -0.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7353   -0.9659   -0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7315   -1.4383    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3950   -2.5915   -0.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167   -2.1249   -1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0332   -3.1622   -0.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722   -1.8778   -1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7260   -3.0633   -1.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9457   -0.9083   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9196   -1.4171    0.9768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5206    2.6524    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637    1.6203    0.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7824    0.5250    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5495   -0.6100    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9280   -0.6046    0.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5602   -0.9798   -1.1477 S   0  0  0  0  0  6  0  0  0  0  0  0
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    6.3284    0.1553   -2.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1928   -1.2521   -1.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -4.3129    2.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214   -4.9528    0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2740   -4.0631    1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718   -2.7181    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127   -0.6457    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    3.0564   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889    6.6193   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364    5.5521   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4012   -0.6795   -1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5153   -0.6353    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2481   -1.6012    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3504   -2.4458   -0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3192   -2.5799   -2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0
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  8  9  1  0
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 22 23  1  0
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 26 28  1  0
 28 29  1  0
 17 30  2  0
 30 31  1  0
  6 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  2  0
 35 38  1  0
 33  3  1  0
 31  7  1  0
 30 11  1  0
 28 19  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
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  8 44  1  0
 13 45  1  0
 14 46  1  0
 16 47  1  0
 19 48  1  0
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 25 54  1  0
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 29 58  1  0
 32 59  1  0
 38 60  1  0
M  END


  Mrv0541 05061309432D          

 38 41  0  0  0  0            999 V2000
    7.8592   -1.2375    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
    6.4302   -0.4125    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    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
    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
    1.4289    0.0000    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
    4.2868    0.0000    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
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    6.8427   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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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    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
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  8  4  2  0  0  0  0
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 33  1  1  0  0  0  0
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 35 15  1  0  0  0  0
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 36 20  1  0  0  0  0
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 37 14  1  0  0  0  0
 38 30  1  0  0  0  0
 38 31  2  0  0  0  0
 38 32  2  0  0  0  0
 38 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037333

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OS(O)(=O)=O)C=C(C=C1)C1=CC(=O)C2=C(O1)C(OC1OC(CO)C(O)C(O)C1O)=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O15S/c1-33-12-3-2-8(4-14(12)37-38(30,31)32)13-6-10(25)16-9(24)5-11(26)20(21(16)34-13)36-22-19(29)18(28)17(27)15(7-23)35-22/h2-6,15,17-19,22-24,26-29H,7H2,1H3,(H,30,31,32)

> <INCHI_KEY>
HUTZNOYDOCPVOR-UHFFFAOYSA-N

> <FORMULA>
C22H22O15S

> <MOLECULAR_WEIGHT>
558.466

> <EXACT_MASS>
558.067940724

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
50.98411658062078

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[5-(5,7-dihydroxy-4-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
-2.6821566123766236

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.021057941039473

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.6280212269523053

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092366220124

> <JCHEM_POLAR_SURFACE_AREA>
238.96999999999994

> <JCHEM_REFRACTIVITY>
123.49419999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(5,7-dihydroxy-4-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037333
     RDKit          3D
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate
 60 63  0  0  0  0  0  0  0  0999 V2000
    5.1899   -4.0092    1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5910   -2.8925    1.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9225   -1.8056    0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290   -1.7876    1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923   -0.6437    0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    0.5290    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5624    1.7010    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042    2.9204   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425    4.0558   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618    5.1500   -0.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229    3.9303   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    4.9708   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4605    6.2220   -0.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2611    4.7269   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156    3.4780    0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1010    3.2777    0.3609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689    2.4082    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3970    1.1769    0.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7965    0.3045   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1374    0.1401   -0.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7353   -0.9659   -0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7315   -1.4383    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3950   -2.5915   -0.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167   -2.1249   -1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0332   -3.1622   -0.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722   -1.8778   -1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7260   -3.0633   -1.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9457   -0.9083   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9196   -1.4171    0.9768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5206    2.6524    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637    1.6203    0.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7824    0.5250    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5495   -0.6100    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9280   -0.6046    0.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5602   -0.9798   -1.1477 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.8796   -2.1901   -1.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3284    0.1553   -2.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1928   -1.2521   -1.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -4.3129    2.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214   -4.9528    0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2740   -4.0631    1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718   -2.7181    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127   -0.6457    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    3.0564   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889    6.6193   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364    5.5521   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7632    4.0091    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6006    0.8137   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4012   -0.6795   -1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5153   -0.6353    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2481   -1.6012    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3504   -2.4458   -0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3192   -2.5799   -2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2745   -3.2395    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3260   -1.4292   -2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2878   -3.8587   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178   -0.5958   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -2.0928    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2714    1.4365    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5263   -1.2574   -0.1157 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  2  0
 30 31  1  0
  6 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  2  0
 35 38  1  0
 33  3  1  0
 31  7  1  0
 30 11  1  0
 28 19  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  0
  8 44  1  0
 13 45  1  0
 14 46  1  0
 16 47  1  0
 19 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
 32 59  1  0
 38 60  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      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   0.000   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       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      13.337  -6.160   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      12.773  -4.056   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      11.233  -6.724   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.668  -0.770   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       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   38  S   UNK     0      12.003  -5.390   0.000  0.00  0.00           S+0
CONECT    1   33                                                            
CONECT    2    3    8                                                       
CONECT    3    2   12                                                       
CONECT    4    8   14                                                       
CONECT    5    9   11                                                       
CONECT    6   10   13                                                       
CONECT    7   15   23                                                       
CONECT    8    2    4   13                                                  
CONECT    9    5   16   24                                                  
CONECT   10    6   16   25                                                  
CONECT   11    5   20   26                                                  
CONECT   12    3   14   33                                                  
CONECT   13    6    8   34                                                  
CONECT   14    4   12   37                                                  
CONECT   15    7   17   35                                                  
CONECT   16    9   10   21                                                  
CONECT   17   15   18   27                                                  
CONECT   18   17   19   28                                                  
CONECT   19   18   22   29                                                  
CONECT   20   11   21   36                                                  
CONECT   21   16   20   34                                                  
CONECT   22   19   35   36                                                  
CONECT   23    7                                                            
CONECT   24    9                                                            
CONECT   25   10                                                            
CONECT   26   11                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29   19                                                            
CONECT   30   38                                                            
CONECT   31   38                                                            
CONECT   32   38                                                            
CONECT   33    1   12                                                       
CONECT   34   13   21                                                       
CONECT   35   15   22                                                       
CONECT   36   20   22                                                       
CONECT   37   14   38                                                       
CONECT   38   30   31   32   37                                             
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0037333
HETATM    1  C1  UNL     1       5.190  -4.009   1.374  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.591  -2.893   1.156  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.922  -1.806   0.954  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.529  -1.788   1.113  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.792  -0.644   0.904  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.422   0.529   0.528  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.562   1.701   0.315  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.104   2.920  -0.006  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.343   4.056  -0.215  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.862   5.150  -0.505  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.023   3.930  -0.088  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.893   4.971  -0.263  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.460   6.222  -0.583  1.00  0.00           O  
HETATM   14  C11 UNL     1      -2.261   4.727  -0.107  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.716   3.478   0.213  1.00  0.00           C  
HETATM   16  O4  UNL     1      -4.101   3.278   0.361  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.869   2.408   0.396  1.00  0.00           C  
HETATM   18  O5  UNL     1      -2.397   1.177   0.716  1.00  0.00           O  
HETATM   19  C14 UNL     1      -2.797   0.305  -0.356  1.00  0.00           C  
HETATM   20  O6  UNL     1      -4.137   0.140  -0.245  1.00  0.00           O  
HETATM   21  C15 UNL     1      -4.735  -0.966  -0.698  1.00  0.00           C  
HETATM   22  C16 UNL     1      -5.731  -1.438   0.374  1.00  0.00           C  
HETATM   23  O7  UNL     1      -6.395  -2.591  -0.035  1.00  0.00           O  
HETATM   24  C17 UNL     1      -3.917  -2.125  -1.098  1.00  0.00           C  
HETATM   25  O8  UNL     1      -4.033  -3.162  -0.164  1.00  0.00           O  
HETATM   26  C18 UNL     1      -2.472  -1.878  -1.323  1.00  0.00           C  
HETATM   27  O9  UNL     1      -1.726  -3.063  -1.202  1.00  0.00           O  
HETATM   28  C19 UNL     1      -1.946  -0.908  -0.312  1.00  0.00           C  
HETATM   29  O10 UNL     1      -1.920  -1.417   0.977  1.00  0.00           O  
HETATM   30  C20 UNL     1      -0.521   2.652   0.242  1.00  0.00           C  
HETATM   31  O11 UNL     1       0.264   1.620   0.425  1.00  0.00           O  
HETATM   32  C21 UNL     1       3.782   0.525   0.369  1.00  0.00           C  
HETATM   33  C22 UNL     1       4.550  -0.610   0.572  1.00  0.00           C  
HETATM   34  O12 UNL     1       5.928  -0.605   0.409  1.00  0.00           O  
HETATM   35  S1  UNL     1       6.560  -0.980  -1.148  1.00  0.00           S  
HETATM   36  O13 UNL     1       5.880  -2.190  -1.714  1.00  0.00           O  
HETATM   37  O14 UNL     1       6.328   0.155  -2.106  1.00  0.00           O  
HETATM   38  O15 UNL     1       8.193  -1.252  -1.045  1.00  0.00           O  
HETATM   39  H1  UNL     1       5.252  -4.313   2.475  1.00  0.00           H  
HETATM   40  H2  UNL     1       4.721  -4.953   0.922  1.00  0.00           H  
HETATM   41  H3  UNL     1       6.274  -4.063   1.055  1.00  0.00           H  
HETATM   42  H4  UNL     1       2.072  -2.718   1.407  1.00  0.00           H  
HETATM   43  H5  UNL     1       0.713  -0.646   1.038  1.00  0.00           H  
HETATM   44  H6  UNL     1       3.176   3.056  -0.113  1.00  0.00           H  
HETATM   45  H7  UNL     1       0.389   6.619  -0.736  1.00  0.00           H  
HETATM   46  H8  UNL     1      -2.936   5.552  -0.246  1.00  0.00           H  
HETATM   47  H9  UNL     1      -4.763   4.009   0.242  1.00  0.00           H  
HETATM   48  H10 UNL     1      -2.601   0.814  -1.343  1.00  0.00           H  
HETATM   49  H11 UNL     1      -5.401  -0.679  -1.567  1.00  0.00           H  
HETATM   50  H12 UNL     1      -6.515  -0.635   0.469  1.00  0.00           H  
HETATM   51  H13 UNL     1      -5.248  -1.601   1.338  1.00  0.00           H  
HETATM   52  H14 UNL     1      -7.350  -2.446  -0.199  1.00  0.00           H  
HETATM   53  H15 UNL     1      -4.319  -2.580  -2.054  1.00  0.00           H  
HETATM   54  H16 UNL     1      -3.275  -3.239   0.434  1.00  0.00           H  
HETATM   55  H17 UNL     1      -2.326  -1.429  -2.327  1.00  0.00           H  
HETATM   56  H18 UNL     1      -2.288  -3.859  -1.240  1.00  0.00           H  
HETATM   57  H19 UNL     1      -0.918  -0.596  -0.672  1.00  0.00           H  
HETATM   58  H20 UNL     1      -1.208  -2.093   1.021  1.00  0.00           H  
HETATM   59  H21 UNL     1       4.271   1.436   0.077  1.00  0.00           H  
HETATM   60  H22 UNL     1       8.526  -1.257  -0.116  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3
CONECT    3    4    4   33
CONECT    4    5   42
CONECT    5    6    6   43
CONECT    6    7   32
CONECT    7    8    8   31
CONECT    8    9   44
CONECT    9   10   10   11
CONECT   11   12   12   30
CONECT   12   13   14
CONECT   13   45
CONECT   14   15   15   46
CONECT   15   16   17
CONECT   16   47
CONECT   17   18   30   30
CONECT   18   19
CONECT   19   20   28   48
CONECT   20   21
CONECT   21   22   24   49
CONECT   22   23   50   51
CONECT   23   52
CONECT   24   25   26   53
CONECT   25   54
CONECT   26   27   28   55
CONECT   27   56
CONECT   28   29   57
CONECT   29   58
CONECT   30   31
CONECT   32   33   33   59
CONECT   33   34
CONECT   34   35
CONECT   35   36   36   37   37
CONECT   35   38
CONECT   38   60
END

HMDB0037333
     RDKit          3D
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate
 60 63  0  0  0  0  0  0  0  0999 V2000
    5.1899   -4.0092    1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5910   -2.8925    1.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9225   -1.8056    0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290   -1.7876    1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923   -0.6437    0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    0.5290    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5624    1.7010    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042    2.9204   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425    4.0558   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618    5.1500   -0.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229    3.9303   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    4.9708   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4605    6.2220   -0.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2611    4.7269   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156    3.4780    0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1010    3.2777    0.3609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689    2.4082    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3970    1.1769    0.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7965    0.3045   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1374    0.1401   -0.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7353   -0.9659   -0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7315   -1.4383    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3950   -2.5915   -0.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167   -2.1249   -1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0332   -3.1622   -0.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722   -1.8778   -1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7260   -3.0633   -1.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9457   -0.9083   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9196   -1.4171    0.9768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5206    2.6524    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637    1.6203    0.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7824    0.5250    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5495   -0.6100    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9280   -0.6046    0.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5602   -0.9798   -1.1477 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.8796   -2.1901   -1.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3284    0.1553   -2.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1928   -1.2521   -1.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -4.3129    2.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214   -4.9528    0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2740   -4.0631    1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718   -2.7181    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127   -0.6457    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    3.0564   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889    6.6193   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364    5.5521   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7632    4.0091    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6006    0.8137   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4012   -0.6795   -1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5153   -0.6353    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2481   -1.6012    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3504   -2.4458   -0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3192   -2.5799   -2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2745   -3.2395    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3260   -1.4292   -2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2878   -3.8587   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178   -0.5958   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -2.0928    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2714    1.4365    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5263   -1.2574   -0.1157 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  2  0
 30 31  1  0
  6 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  2  0
 35 38  1  0
 33  3  1  0
 31  7  1  0
 30 11  1  0
 28 19  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  0
  8 44  1  0
 13 45  1  0
 14 46  1  0
 16 47  1  0
 19 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
 32 59  1  0
 38 60  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfuric acid	Generator
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulphate	Generator
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulphuric acid	Generator
[5-(5,7-Dihydroxy-4-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonate	HMDB
[5-(5,7-Dihydroxy-4-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)-2-methoxyphenyl]oxidanesulphonate	HMDB
[5-(5,7-Dihydroxy-4-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)-2-methoxyphenyl]oxidanesulphonic acid	HMDB
8-Hydroxyhesperetin 8-glucoside 3'-sulfuric acid	Generator
8-Hydroxyhesperetin 8-glucoside 3'-sulphate	Generator
8-Hydroxyhesperetin 8-glucoside 3'-sulphuric acid	Generator

Chemical Formula

C₂₂H₂₂O₁₅S

Average Molecular Weight

558.466

Monoisotopic Molecular Weight

558.067940724

IUPAC Name

[5-(5,7-dihydroxy-4-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid

Traditional Name

[5-(5,7-dihydroxy-4-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid

CAS Registry Number

131622-65-6

SMILES

COC1=C(OS(O)(=O)=O)C=C(C=C1)C1=CC(=O)C2=C(O1)C(OC1OC(CO)C(O)C(O)C1O)=C(O)C=C2O

InChI Identifier

InChI=1S/C22H22O15S/c1-33-12-3-2-8(4-14(12)37-38(30,31)32)13-6-10(25)16-9(24)5-11(26)20(21(16)34-13)36-22-19(29)18(28)17(27)15(7-23)35-22/h2-6,15,17-19,22-24,26-29H,7H2,1H3,(H,30,31,32)

InChI Key

HUTZNOYDOCPVOR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-8-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-8-O-glycosides

Alternative Parents

Substituents

Flavonoid-8-o-glycoside
4p-methoxyflavonoid-skeleton
Hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Phenolic glycoside
Hexose monosaccharide
Phenylsulfate
Chromone
O-glycosyl compound
Glycosyl compound
Arylsulfate
1-benzopyran
Benzopyran
Phenoxy compound
Phenol ether
Anisole
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Alkyl aryl ether
Benzenoid
Sulfuric acid ester
Monosaccharide
Sulfate-ester
Monocyclic benzene moiety
Pyran
Oxane
Sulfuric acid monoester
Vinylogous acid
Organic sulfuric acid or derivatives
Heteroaromatic compound
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organic oxygen compound
Organooxygen compound
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: HMDB0037333)
Cytoplasm (HMDB: HMDB0037333)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037333)

Source

Endogenous

Endogenous (HMDB: HMDB0037333)

Plant

Plant (HMDB: HMDB0037333)

Exogenous

Food

Food (HMDB: HMDB0037333)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Not Available

Nutrient (HMDB: HMDB0037333)

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	4.53 g/L	ALOGPS
logP	0	ALOGPS
logP	-2.7	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	-2.6	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	238.97 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	123.49 m³·mol⁻¹	ChemAxon
Polarizability	50.98 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
DarkChem	[M+H]+	224.781	31661259
DarkChem	[M-H]-	221.103	31661259
DeepCCS	[M+H]+	211.31	30932474
DeepCCS	[M-H]-	208.914	30932474
DeepCCS	[M-2H]-	241.798	30932474
DeepCCS	[M+Na]+	217.222	30932474
AllCCS	[M+H]+	220.3	32859911
AllCCS	[M+H-H2O]+	218.6	32859911
AllCCS	[M+NH4]+	221.9	32859911
AllCCS	[M+Na]+	222.3	32859911
AllCCS	[M-H]-	216.9	32859911
AllCCS	[M+Na-2H]-	218.2	32859911
AllCCS	[M+HCOO]-	219.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate	COC1=C(OS(O)(=O)=O)C=C(C=C1)C1=CC(=O)C2=C(O1)C(OC1OC(CO)C(O)C(O)C1O)=C(O)C=C2O	7357.0	Standard polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate	COC1=C(OS(O)(=O)=O)C=C(C=C1)C1=CC(=O)C2=C(O1)C(OC1OC(CO)C(O)C(O)C1O)=C(O)C=C2O	4571.2	Standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate	COC1=C(OS(O)(=O)=O)C=C(C=C1)C1=CC(=O)C2=C(O1)C(OC1OC(CO)C(O)C(O)C1O)=C(O)C=C2O	5151.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,1TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O	4918.7	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,1TMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O	4886.0	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,1TMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1OS(=O)(=O)O	4888.3	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,1TMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O	4896.5	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,1TMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O	4922.8	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,1TMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(CO)C(O)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O	4894.8	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,1TMS,isomer #7	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO)C(O)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4962.2	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O	4756.5	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TMS,isomer #10	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O	4804.6	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TMS,isomer #11	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4813.5	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TMS,isomer #12	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1OS(=O)(=O)O	4747.8	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TMS,isomer #13	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1OS(=O)(=O)O	4795.7	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TMS,isomer #14	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O	4818.5	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TMS,isomer #15	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4802.2	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TMS,isomer #16	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O	4769.0	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TMS,isomer #17	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O	4816.8	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TMS,isomer #18	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4818.6	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TMS,isomer #19	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O	4771.7	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O	4799.6	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TMS,isomer #20	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4838.9	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TMS,isomer #21	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(CO)C(O)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4804.4	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O	4812.9	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1OS(=O)(=O)O	4794.3	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O	4811.6	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4827.0	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TMS,isomer #7	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O	4767.5	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TMS,isomer #8	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O	4807.2	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TMS,isomer #9	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)C=C1OS(=O)(=O)O	4805.6	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,3TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O	4633.6	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,3TMS,isomer #10	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)C=C1OS(=O)(=O)O	4716.1	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,3TMS,isomer #11	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O	4743.0	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,3TMS,isomer #12	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4704.4	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,3TMS,isomer #13	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O	4730.6	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,3TMS,isomer #14	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4667.9	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,3TMS,isomer #15	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4712.5	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,3TMS,isomer #16	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O	4668.9	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,3TMS,isomer #17	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)C=C1OS(=O)(=O)O	4663.9	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,3TMS,isomer #18	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O	4669.1	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,3TMS,isomer #19	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4661.2	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,3TMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O	4674.7	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,3TMS,isomer #20	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)C=C1OS(=O)(=O)O	4705.4	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,3TMS,isomer #21	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O	4712.6	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,3TMS,isomer #22	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4707.6	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,3TMS,isomer #23	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O	4734.8	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,3TMS,isomer #24	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4686.2	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,3TMS,isomer #25	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4685.2	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,3TMS,isomer #26	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1OS(=O)(=O)O	4637.0	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,3TMS,isomer #27	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O	4686.5	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,3TMS,isomer #28	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4644.6	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,3TMS,isomer #29	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O	4732.4	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,3TMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1OS(=O)(=O)O	4651.6	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,3TMS,isomer #30	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4673.3	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,3TMS,isomer #31	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4711.9	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,3TMS,isomer #32	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O	4665.6	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,3TMS,isomer #33	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4656.1	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,3TMS,isomer #34	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4715.1	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,3TMS,isomer #35	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4653.7	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,3TMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O	4673.9	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,3TMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4645.2	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,3TMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O	4713.9	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,3TMS,isomer #7	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1OS(=O)(=O)O	4671.9	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,3TMS,isomer #8	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O	4717.2	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,3TMS,isomer #9	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4681.3	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,4TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O	4531.5	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,4TMS,isomer #10	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4550.9	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,4TMS,isomer #11	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)C=C1OS(=O)(=O)O	4598.5	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,4TMS,isomer #12	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O	4621.4	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,4TMS,isomer #13	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4587.6	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,4TMS,isomer #14	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O	4610.6	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,4TMS,isomer #15	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4546.4	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,4TMS,isomer #16	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4607.7	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,4TMS,isomer #17	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O	4638.4	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,4TMS,isomer #18	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4589.3	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,4TMS,isomer #19	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4617.0	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,4TMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1OS(=O)(=O)O	4505.6	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,4TMS,isomer #20	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4606.1	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,4TMS,isomer #21	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)C=C1OS(=O)(=O)O	4535.4	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,4TMS,isomer #22	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O	4550.1	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,4TMS,isomer #23	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4540.3	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,4TMS,isomer #24	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O	4563.5	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,4TMS,isomer #25	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4529.9	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,4TMS,isomer #26	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4535.4	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,4TMS,isomer #27	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O	4619.1	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,4TMS,isomer #28	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4572.3	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,4TMS,isomer #29	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4589.3	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,4TMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O	4545.8	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,4TMS,isomer #30	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4597.5	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,4TMS,isomer #31	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O	4552.6	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,4TMS,isomer #32	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4506.3	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,4TMS,isomer #33	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4538.9	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,4TMS,isomer #34	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4592.8	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,4TMS,isomer #35	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4538.7	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,4TMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4515.1	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,4TMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)C=C1OS(=O)(=O)O	4556.3	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,4TMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O	4575.2	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,4TMS,isomer #7	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4543.5	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,4TMS,isomer #8	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1OS(=O)(=O)O	4562.7	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,4TMS,isomer #9	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C	4539.3	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,1TBDMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O	5165.5	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,1TBDMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O	5160.4	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,1TBDMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)C=C1OS(=O)(=O)O	5154.3	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,1TBDMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)C=C1OS(=O)(=O)O	5154.7	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,1TBDMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(CO)C(O)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O	5156.3	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,1TBDMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC4OC(CO)C(O)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O	5151.2	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,1TBDMS,isomer #7	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO)C(O)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	5196.6	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TBDMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O	5206.8	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TBDMS,isomer #10	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)C=C1OS(=O)(=O)O	5215.2	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TBDMS,isomer #11	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	5246.3	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TBDMS,isomer #12	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)C=C1OS(=O)(=O)O	5221.3	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TBDMS,isomer #13	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)C=C1OS(=O)(=O)O	5211.0	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TBDMS,isomer #14	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C3O2)C=C1OS(=O)(=O)O	5229.2	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TBDMS,isomer #15	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	5236.2	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TBDMS,isomer #16	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)C=C1OS(=O)(=O)O	5216.6	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TBDMS,isomer #17	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)C=C1OS(=O)(=O)O	5217.1	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TBDMS,isomer #18	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	5237.8	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TBDMS,isomer #19	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(CO)C(O)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O	5236.7	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TBDMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O	5199.3	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TBDMS,isomer #20	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(CO)C(O)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	5260.2	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TBDMS,isomer #21	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC4OC(CO)C(O)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	5263.0	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TBDMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O	5202.0	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TBDMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)C=C1OS(=O)(=O)O	5212.0	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TBDMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)C=C1OS(=O)(=O)O	5207.2	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TBDMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	5236.3	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TBDMS,isomer #7	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O	5233.5	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TBDMS,isomer #8	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3O2)C=C1OS(=O)(=O)O	5222.8	Semi standard non polar	33892256
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,2TBDMS,isomer #9	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)C=C1OS(=O)(=O)O	5207.4	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 - 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-059f-9300540000-2d8b344f370dfbeebfd0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate GC-MS (1 TMS) - 70eV, Positive	splash10-0rr0-9831338000-1d32c3a5301608343ffa	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate GC-MS ("8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate 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 - 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate 10V, Positive-QTOF	splash10-052e-0008090000-5ce2abba7e5db92095cd	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate 20V, Positive-QTOF	splash10-00mk-0009010000-e90e1411d2022f3556b2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate 40V, Positive-QTOF	splash10-002e-2459000000-e14cb1ff8aa98b54166c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate 10V, Negative-QTOF	splash10-0a4j-1105190000-4e4684c1130106fc3252	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate 20V, Negative-QTOF	splash10-002b-1019320000-b45e0866e32649956f8c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate 40V, Negative-QTOF	splash10-01ta-3009000000-dd46cf491353df0c6e9f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate 10V, Positive-QTOF	splash10-0a4i-0000090000-4c2865e16e4e729fa30c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate 20V, Positive-QTOF	splash10-0a4i-0000090000-830d2845bbf0c20acf23	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate 40V, Positive-QTOF	splash10-014i-0001090000-ce50329cd3ef45cb6bb4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate 10V, Negative-QTOF	splash10-0a4i-0000090000-90e2654bd2323ceda9be	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate 20V, Negative-QTOF	splash10-0006-0000090000-0ff04c2445add38315c9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate 40V, Negative-QTOF	splash10-0a4i-0101090000-65cdd4f329ff5c4dc6af	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016355

KNApSAcK ID

C00004435

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

74977935

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 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate (HMDB0037333)

MOL for HMDB0037333 (8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate)

3D MOL for HMDB0037333 (8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate)

3D SDF for HMDB0037333 (8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate)

3D-SDF for HMDB0037333 (8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate)

PDB for HMDB0037333 (8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate)

3D PDB for HMDB0037333 (8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate)

SMILES for HMDB0037333 (8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate)

INCHI for HMDB0037333 (8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate)

Structure for HMDB0037333 (8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate)

3D Structure for HMDB0037333 (8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra