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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:25:01 UTC

Update Date

2022-03-07 02:56:45 UTC

HMDB ID

HMDB0040827

Secondary Accession Numbers

HMDB40827

Metabolite Identification

Common Name

Scutellarein 7-glucuronosyl-(1->2)-glucuronide

Description

Scutellarein 7-glucuronosyl-(1->2)-glucuronide belongs to the class of organic compounds known as leucoanthocyanidins. These are flavonoids consisting of a flavan (3,4-dihydro-2-phenyl-2H-1-benzopyran) moiety that carries two hydroxy groups at the C3- and C4-positions. Based on a literature review very few articles have been published on Scutellarein 7-glucuronosyl-(1->2)-glucuronide.

Structure

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

  Mrv0541 05061312092D          

 45 49  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
   -1.4289    0.0000    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    3.5724   -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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592    1.2375    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
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  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
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 42 27  1  0  0  0  0
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 43 26  1  0  0  0  0
 44 22  1  0  0  0  0
 44 27  1  0  0  0  0
 45 23  1  0  0  0  0
 45 26  1  0  0  0  0
M  END

HMDB0040827
     RDKit          3D
Scutellarein 7-glucuronosyl-(1->2)-glucuronide
 71 75  0  0  0  0  0  0  0  0999 V2000
   -5.1550    4.3376    0.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2320    2.0418    1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8879    0.8954    0.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3681   -0.5739   -0.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4691   -0.4949   -1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748   -1.5073   -1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 65  1  0
 40 66  1  0
 41 67  1  0
 42 68  1  0
 43 69  1  0
 44 70  1  0
 45 71  1  0
M  END

  Mrv0541 05061312092D          

 45 49  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447    0.0000    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
    8.5737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  5  2  0  0  0  0
 10  7  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 20  1  0  0  0  0
 27 23  1  0  0  0  0
 28  8  1  0  0  0  0
 29  9  2  0  0  0  0
 30 14  1  0  0  0  0
 31 15  1  0  0  0  0
 32 16  1  0  0  0  0
 33 17  1  0  0  0  0
 34 18  1  0  0  0  0
 35 19  1  0  0  0  0
 36 20  1  0  0  0  0
 37 24  2  0  0  0  0
 38 24  1  0  0  0  0
 39 25  2  0  0  0  0
 40 25  1  0  0  0  0
 41 10  1  0  0  0  0
 41 11  1  0  0  0  0
 42 12  1  0  0  0  0
 42 27  1  0  0  0  0
 43 21  1  0  0  0  0
 43 26  1  0  0  0  0
 44 22  1  0  0  0  0
 44 27  1  0  0  0  0
 45 23  1  0  0  0  0
 45 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040827

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C(OC2C(O)C(O)C(OC2OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)=O)OC(C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H26O18/c28-8-3-1-7(2-4-8)10-5-9(29)13-11(41-10)6-12(14(30)15(13)31)42-27-23(19(35)18(34)22(44-27)25(39)40)45-26-20(36)16(32)17(33)21(43-26)24(37)38/h1-6,16-23,26-28,30-36H,(H,37,38)(H,39,40)

> <INCHI_KEY>
IBLZNWWZRXJQAK-UHFFFAOYSA-N

> <FORMULA>
C27H26O18

> <MOLECULAR_WEIGHT>
638.4845

> <EXACT_MASS>
638.111914028

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
58.89288602849244

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(6-carboxy-2-{[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
-0.995230851

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.145307051965202

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5180679390010012

> <JCHEM_PKA_STRONGEST_BASIC>
-3.948541072634079

> <JCHEM_POLAR_SURFACE_AREA>
299.66

> <JCHEM_REFRACTIVITY>
139.18729999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(6-carboxy-2-{[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040827
     RDKit          3D
Scutellarein 7-glucuronosyl-(1->2)-glucuronide
 71 75  0  0  0  0  0  0  0  0999 V2000
   -5.1550    4.3376    0.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9123    3.1783    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3622    3.0224   -0.9702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2320    2.0418    1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8879    0.8954    0.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5569    0.5028    0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3681   -0.5739   -0.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4691   -0.4949   -1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748   -1.5073   -1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1274   -0.9214   -1.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785   -1.1572   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573   -0.2871   -0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2429   -0.4025    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2466    0.4121   -0.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4098    0.3632    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4576    1.3283    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6801    1.3134    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6600    2.2677    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3787    3.2394   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3327    4.1714   -0.7896 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1608    3.2545   -1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2100    2.3046   -0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6095   -0.6384    1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6015   -1.5500    1.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070   -2.4725    2.5444 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998   -1.4371    1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603   -2.3278    1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -3.3600    2.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -2.1633    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343   -3.0825    0.8197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3704   -2.1553   -2.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129   -2.9480   -2.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373   -3.9006   -3.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883   -3.8954   -4.3566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3041   -4.8403   -4.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6689   -1.9874   -2.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1388   -2.0143   -4.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2244   -0.5538   -2.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3848    0.2195   -2.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598    0.0015    2.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0548    0.0236    2.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1684    0.8655    3.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6105    0.9044    4.2975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3686    2.2254    2.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0657    3.0853    3.2714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3595    3.1995   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3158    2.1078    1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591    1.3887    0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001    0.5126   -1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867   -2.3390   -0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734    0.5342   -1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9539    0.5964    1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6337    2.2802    0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0323    4.0915   -1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9049    4.0034   -1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2536    2.3374   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5548   -0.7460    1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -3.6797    2.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609   -3.8040    1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645   -3.5352   -1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9300   -5.2055   -3.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4637   -2.2406   -2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6312   -2.8523   -4.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5849   -0.1926   -3.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0572   -0.0876   -3.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7310   -1.0394    2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919    0.7215    3.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1696    0.3936    3.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5314    1.7898    4.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4038    2.6658    2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4933    3.8126    3.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 15 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
  9 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 32 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
  6 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44  4  1  0
 38  8  1  0
 29 11  1  0
 26 13  2  0
 22 16  1  0
  3 46  1  0
  4 47  1  0
  6 48  1  0
  8 49  1  0
  9 50  1  0
 12 51  1  0
 17 52  1  0
 18 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 28 58  1  0
 30 59  1  0
 32 60  1  0
 35 61  1  0
 36 62  1  0
 37 63  1  0
 38 64  1  0
 39 65  1  0
 40 66  1  0
 41 67  1  0
 42 68  1  0
 43 69  1  0
 44 70  1  0
 45 71  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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      13.337   6.160   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      16.004   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      17.338   2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
CONECT    1    3    7                                                       
CONECT    2    4    7                                                       
CONECT    3    1    8                                                       
CONECT    4    2    8                                                       
CONECT    5    9   10                                                       
CONECT    6   11   12                                                       
CONECT    7    1    2   10                                                  
CONECT    8    3    4   28                                                  
CONECT    9    5   13   29                                                  
CONECT   10    5    7   41                                                  
CONECT   11    6   13   41                                                  
CONECT   12    6   14   42                                                  
CONECT   13    9   11   15                                                  
CONECT   14   12   15   30                                                  
CONECT   15   13   14   31                                                  
CONECT   16   17   20   32                                                  
CONECT   17   16   21   33                                                  
CONECT   18   19   22   34                                                  
CONECT   19   18   23   35                                                  
CONECT   20   16   26   36                                                  
CONECT   21   17   24   43                                                  
CONECT   22   18   25   44                                                  
CONECT   23   19   27   45                                                  
CONECT   24   21   37   38                                                  
CONECT   25   22   39   40                                                  
CONECT   26   20   43   45                                                  
CONECT   27   23   42   44                                                  
CONECT   28    8                                                            
CONECT   29    9                                                            
CONECT   30   14                                                            
CONECT   31   15                                                            
CONECT   32   16                                                            
CONECT   33   17                                                            
CONECT   34   18                                                            
CONECT   35   19                                                            
CONECT   36   20                                                            
CONECT   37   24                                                            
CONECT   38   24                                                            
CONECT   39   25                                                            
CONECT   40   25                                                            
CONECT   41   10   11                                                       
CONECT   42   12   27                                                       
CONECT   43   21   26                                                       
CONECT   44   22   27                                                       
CONECT   45   23   26                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0040827
HETATM    1  O1  UNL     1      -5.155   4.338   0.691  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.912   3.178   0.288  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.362   3.022  -0.970  1.00  0.00           O  
HETATM    4  C2  UNL     1      -5.232   2.042   1.190  1.00  0.00           C  
HETATM    5  O3  UNL     1      -4.888   0.895   0.541  1.00  0.00           O  
HETATM    6  C3  UNL     1      -3.557   0.503   0.656  1.00  0.00           C  
HETATM    7  O4  UNL     1      -3.368  -0.574  -0.155  1.00  0.00           O  
HETATM    8  C4  UNL     1      -2.469  -0.495  -1.157  1.00  0.00           C  
HETATM    9  C5  UNL     1      -1.375  -1.507  -1.194  1.00  0.00           C  
HETATM   10  O5  UNL     1      -0.127  -0.921  -1.088  1.00  0.00           O  
HETATM   11  C6  UNL     1       0.979  -1.157  -0.366  1.00  0.00           C  
HETATM   12  C7  UNL     1       2.057  -0.287  -0.569  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.243  -0.403   0.091  1.00  0.00           C  
HETATM   14  O6  UNL     1       4.247   0.412  -0.102  1.00  0.00           O  
HETATM   15  C9  UNL     1       5.410   0.363   0.493  1.00  0.00           C  
HETATM   16  C10 UNL     1       6.458   1.328   0.196  1.00  0.00           C  
HETATM   17  C11 UNL     1       7.680   1.313   0.801  1.00  0.00           C  
HETATM   18  C12 UNL     1       8.660   2.268   0.477  1.00  0.00           C  
HETATM   19  C13 UNL     1       8.379   3.239  -0.472  1.00  0.00           C  
HETATM   20  O7  UNL     1       9.333   4.171  -0.790  1.00  0.00           O  
HETATM   21  C14 UNL     1       7.161   3.254  -1.075  1.00  0.00           C  
HETATM   22  C15 UNL     1       6.210   2.305  -0.741  1.00  0.00           C  
HETATM   23  C16 UNL     1       5.609  -0.638   1.415  1.00  0.00           C  
HETATM   24  C17 UNL     1       4.602  -1.550   1.686  1.00  0.00           C  
HETATM   25  O8  UNL     1       4.807  -2.473   2.544  1.00  0.00           O  
HETATM   26  C18 UNL     1       3.400  -1.437   1.020  1.00  0.00           C  
HETATM   27  C19 UNL     1       2.360  -2.328   1.259  1.00  0.00           C  
HETATM   28  O9  UNL     1       2.424  -3.360   2.141  1.00  0.00           O  
HETATM   29  C20 UNL     1       1.150  -2.163   0.546  1.00  0.00           C  
HETATM   30  O10 UNL     1       0.134  -3.083   0.820  1.00  0.00           O  
HETATM   31  O11 UNL     1      -1.370  -2.155  -2.468  1.00  0.00           O  
HETATM   32  C21 UNL     1      -2.513  -2.948  -2.552  1.00  0.00           C  
HETATM   33  C22 UNL     1      -2.337  -3.901  -3.668  1.00  0.00           C  
HETATM   34  O12 UNL     1      -1.288  -3.895  -4.357  1.00  0.00           O  
HETATM   35  O13 UNL     1      -3.304  -4.840  -4.016  1.00  0.00           O  
HETATM   36  C23 UNL     1      -3.669  -1.987  -2.781  1.00  0.00           C  
HETATM   37  O14 UNL     1      -4.139  -2.014  -4.075  1.00  0.00           O  
HETATM   38  C24 UNL     1      -3.224  -0.554  -2.470  1.00  0.00           C  
HETATM   39  O15 UNL     1      -4.385   0.219  -2.428  1.00  0.00           O  
HETATM   40  C25 UNL     1      -3.360   0.001   2.096  1.00  0.00           C  
HETATM   41  O16 UNL     1      -2.055   0.024   2.505  1.00  0.00           O  
HETATM   42  C26 UNL     1      -4.168   0.866   3.048  1.00  0.00           C  
HETATM   43  O17 UNL     1      -3.611   0.904   4.297  1.00  0.00           O  
HETATM   44  C27 UNL     1      -4.369   2.225   2.414  1.00  0.00           C  
HETATM   45  O18 UNL     1      -5.066   3.085   3.271  1.00  0.00           O  
HETATM   46  H1  UNL     1      -3.360   3.199  -1.130  1.00  0.00           H  
HETATM   47  H2  UNL     1      -6.316   2.108   1.436  1.00  0.00           H  
HETATM   48  H3  UNL     1      -2.959   1.389   0.445  1.00  0.00           H  
HETATM   49  H4  UNL     1      -2.000   0.513  -1.141  1.00  0.00           H  
HETATM   50  H5  UNL     1      -1.487  -2.339  -0.509  1.00  0.00           H  
HETATM   51  H6  UNL     1       1.973   0.534  -1.286  1.00  0.00           H  
HETATM   52  H7  UNL     1       7.954   0.596   1.533  1.00  0.00           H  
HETATM   53  H8  UNL     1       9.634   2.280   0.938  1.00  0.00           H  
HETATM   54  H9  UNL     1      10.032   4.091  -1.512  1.00  0.00           H  
HETATM   55  H10 UNL     1       6.905   4.003  -1.826  1.00  0.00           H  
HETATM   56  H11 UNL     1       5.254   2.337  -1.232  1.00  0.00           H  
HETATM   57  H12 UNL     1       6.555  -0.746   1.953  1.00  0.00           H  
HETATM   58  H13 UNL     1       3.109  -3.680   2.732  1.00  0.00           H  
HETATM   59  H14 UNL     1       0.261  -3.804   1.474  1.00  0.00           H  
HETATM   60  H15 UNL     1      -2.664  -3.535  -1.600  1.00  0.00           H  
HETATM   61  H16 UNL     1      -3.930  -5.206  -3.318  1.00  0.00           H  
HETATM   62  H17 UNL     1      -4.464  -2.241  -2.055  1.00  0.00           H  
HETATM   63  H18 UNL     1      -4.631  -2.852  -4.265  1.00  0.00           H  
HETATM   64  H19 UNL     1      -2.585  -0.193  -3.317  1.00  0.00           H  
HETATM   65  H20 UNL     1      -5.057  -0.088  -3.080  1.00  0.00           H  
HETATM   66  H21 UNL     1      -3.731  -1.039   2.145  1.00  0.00           H  
HETATM   67  H22 UNL     1      -1.892   0.721   3.206  1.00  0.00           H  
HETATM   68  H23 UNL     1      -5.170   0.394   3.121  1.00  0.00           H  
HETATM   69  H24 UNL     1      -3.531   1.790   4.710  1.00  0.00           H  
HETATM   70  H25 UNL     1      -3.404   2.666   2.090  1.00  0.00           H  
HETATM   71  H26 UNL     1      -4.493   3.813   3.621  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   46
CONECT    4    5   44   47
CONECT    5    6
CONECT    6    7   40   48
CONECT    7    8
CONECT    8    9   38   49
CONECT    9   10   31   50
CONECT   10   11
CONECT   11   12   12   29
CONECT   12   13   51
CONECT   13   14   26   26
CONECT   14   15
CONECT   15   16   23   23
CONECT   16   17   17   22
CONECT   17   18   52
CONECT   18   19   19   53
CONECT   19   20   21
CONECT   20   54
CONECT   21   22   22   55
CONECT   22   56
CONECT   23   24   57
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28   29   29
CONECT   28   58
CONECT   29   30
CONECT   30   59
CONECT   31   32
CONECT   32   33   36   60
CONECT   33   34   34   35
CONECT   35   61
CONECT   36   37   38   62
CONECT   37   63
CONECT   38   39   64
CONECT   39   65
CONECT   40   41   42   66
CONECT   41   67
CONECT   42   43   44   68
CONECT   43   69
CONECT   44   45   70
CONECT   45   71
END

HMDB0040827
     RDKit          3D
Scutellarein 7-glucuronosyl-(1->2)-glucuronide
 71 75  0  0  0  0  0  0  0  0999 V2000
   -5.1550    4.3376    0.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9123    3.1783    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3622    3.0224   -0.9702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2320    2.0418    1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8879    0.8954    0.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5569    0.5028    0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3681   -0.5739   -0.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4691   -0.4949   -1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748   -1.5073   -1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1274   -0.9214   -1.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785   -1.1572   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573   -0.2871   -0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2429   -0.4025    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2466    0.4121   -0.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4098    0.3632    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4576    1.3283    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6801    1.3134    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6600    2.2677    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3787    3.2394   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3327    4.1714   -0.7896 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1608    3.2545   -1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2100    2.3046   -0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6095   -0.6384    1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6015   -1.5500    1.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070   -2.4725    2.5444 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998   -1.4371    1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603   -2.3278    1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -3.3600    2.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -2.1633    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343   -3.0825    0.8197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3704   -2.1553   -2.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129   -2.9480   -2.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373   -3.9006   -3.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883   -3.8954   -4.3566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3041   -4.8403   -4.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6689   -1.9874   -2.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1388   -2.0143   -4.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2244   -0.5538   -2.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3848    0.2195   -2.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598    0.0015    2.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0548    0.0236    2.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1684    0.8655    3.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6105    0.9044    4.2975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3686    2.2254    2.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0657    3.0853    3.2714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3595    3.1995   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3158    2.1078    1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591    1.3887    0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001    0.5126   -1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867   -2.3390   -0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734    0.5342   -1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9539    0.5964    1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6337    2.2802    0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0323    4.0915   -1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9049    4.0034   -1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2536    2.3374   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5548   -0.7460    1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -3.6797    2.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609   -3.8040    1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645   -3.5352   -1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9300   -5.2055   -3.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4637   -2.2406   -2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6312   -2.8523   -4.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5849   -0.1926   -3.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0572   -0.0876   -3.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7310   -1.0394    2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919    0.7215    3.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1696    0.3936    3.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5314    1.7898    4.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4038    2.6658    2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4933    3.8126    3.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 15 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
  9 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 32 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
  6 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44  4  1  0
 38  8  1  0
 29 11  1  0
 26 13  2  0
 22 16  1  0
  3 46  1  0
  4 47  1  0
  6 48  1  0
  8 49  1  0
  9 50  1  0
 12 51  1  0
 17 52  1  0
 18 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 28 58  1  0
 30 59  1  0
 32 60  1  0
 35 61  1  0
 36 62  1  0
 37 63  1  0
 38 64  1  0
 39 65  1  0
 40 66  1  0
 41 67  1  0
 42 68  1  0
 43 69  1  0
 44 70  1  0
 45 71  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5,6-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronic acid	HMDB
6-Hydroxyapigenin 7-glucuronosyl-(1->2)-glucuronide	HMDB
6-[(6-Carboxy-2-{[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₂₇H₂₆O₁₈

Average Molecular Weight

638.4845

Monoisotopic Molecular Weight

638.111914028

IUPAC Name

6-[(6-carboxy-2-{[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[(6-carboxy-2-{[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

150641-65-9

SMILES

OC1C(O)C(OC2C(O)C(O)C(OC2OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)=O)OC(C1O)C(O)=O

InChI Identifier

InChI=1S/C27H26O18/c28-8-3-1-7(2-4-8)10-5-9(29)13-11(41-10)6-12(14(30)15(13)31)42-27-23(19(35)18(34)22(44-27)25(39)40)45-26-20(36)16(32)17(33)21(43-26)24(37)38/h1-6,16-23,26-28,30-36H,(H,37,38)(H,39,40)

InChI Key

IBLZNWWZRXJQAK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as leucoanthocyanidins. These are flavonoids consisting of a flavan (3,4-dihydro-2-phenyl-2H-1-benzopyran) moiety that carries two hydroxy groups at the C3- and C4-positions.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Leucoanthocyanidins

Alternative Parents

Substituents

Leucoanthocyanidin-skeleton
3-hydroxyflavonoid
4'-hydroxyflavonoid
4-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Chromane
Benzopyran
1-benzopyran
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
1,2-diol
Secondary alcohol
Organoheterocyclic compound
Ether
Oxacycle
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0040827)

Organ

Liver (HMDB: HMDB0040827)
Kidney (HMDB: HMDB0040827)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0040827)

Cellular substructure

Extracellular (HMDB: HMDB0040827)
Cytoplasm (HMDB: HMDB0040827)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040827)

Source

Endogenous

Endogenous (HMDB: HMDB0040827)

Plant

Plant (HMDB: HMDB0040827)

Exogenous

Food

Food (HMDB: HMDB0040827)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0040827)

Process

Not Available

Role

Biological role

Waste product (HMDB: HMDB0040827)

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	4.73 g/L	ALOGPS
logP	0.92	ALOGPS
logP	-1	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	2.52	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	299.66 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	139.19 m³·mol⁻¹	ChemAxon
Polarizability	58.89 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	243.494	31661259
DarkChem	[M-H]-	230.901	31661259
DeepCCS	[M+H]+	220.965	30932474
DeepCCS	[M-H]-	219.14	30932474
DeepCCS	[M-2H]-	252.381	30932474
DeepCCS	[M+Na]+	226.586	30932474
AllCCS	[M+H]+	232.5	32859911
AllCCS	[M+H-H2O]+	231.5	32859911
AllCCS	[M+NH4]+	233.5	32859911
AllCCS	[M+Na]+	233.8	32859911
AllCCS	[M-H]-	230.8	32859911
AllCCS	[M+Na-2H]-	233.0	32859911
AllCCS	[M+HCOO]-	235.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Scutellarein 7-glucuronosyl-(1->2)-glucuronide	OC1C(O)C(OC2C(O)C(O)C(OC2OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)=O)OC(C1O)C(O)=O	6590.3	Standard polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide	OC1C(O)C(OC2C(O)C(O)C(OC2OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)=O)OC(C1O)C(O)=O	5260.6	Standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide	OC1C(O)C(OC2C(O)C(O)C(OC2OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)=O)OC(C1O)C(O)=O	6102.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,1TMS,isomer #1	C[Si](C)(C)OC1C(O)C(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O)OC(C(=O)O)C1O	5831.0	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,1TMS,isomer #10	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O	5769.0	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,1TMS,isomer #2	C[Si](C)(C)OC1C(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O)OC(C(=O)O)C(O)C1O	5827.6	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(C(=O)O)OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C1OC1OC(C(=O)O)C(O)C(O)C1O	5845.8	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,1TMS,isomer #4	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O)C2O)C1O	5825.1	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,1TMS,isomer #5	C[Si](C)(C)OC1=C(OC2OC(C(=O)O)C(O)C(O)C2OC2OC(C(=O)O)C(O)C(O)C2O)C=C2OC(C3=CC=C(O)C=C3)=CC(=O)C2=C1O	5760.6	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,1TMS,isomer #6	C[Si](C)(C)OC1=C(O)C(OC2OC(C(=O)O)C(O)C(O)C2OC2OC(C(=O)O)C(O)C(O)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5767.3	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,1TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(O)=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)C=C1	5838.3	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,1TMS,isomer #8	C[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O)C1O	5772.3	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,1TMS,isomer #9	C[Si](C)(C)OC1C(C(=O)O)OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O)C(O)C1O	5823.5	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #1	C[Si](C)(C)OC1C(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O)OC(C(=O)O)C(O)C1O[Si](C)(C)C	5699.9	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(O)=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5703.1	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #11	C[Si](C)(C)OC1=C(O)C(OC2OC(C(=O)O)C(O)C(O)C2OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5613.2	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #12	C[Si](C)(C)OC1=C(OC2OC(C(=O)O)C(O)C(O)C2OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C=C3)=CC(=O)C2=C1O	5587.7	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #13	C[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O	5646.8	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #14	C[Si](C)(C)OC1C(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O[Si](C)(C)C)C2O)OC(C(=O)O)C(O)C1O	5680.9	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #15	C[Si](C)(C)OC1C(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O[Si](C)(C)C)OC(C(=O)O)C(O)C1O	5697.1	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #16	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5641.8	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #17	C[Si](C)(C)OC1C(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O)OC(C(=O)O)C(O[Si](C)(C)C)C1O	5676.9	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #18	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O)C2O)C1O[Si](C)(C)C	5729.4	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #19	C[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O	5671.9	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(O)=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5698.0	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(O)=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)C=C1	5715.2	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #21	C[Si](C)(C)OC1=C(O)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2OC2OC(C(=O)O)C(O)C(O)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5634.8	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #22	C[Si](C)(C)OC1=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2OC2OC(C(=O)O)C(O)C(O)C2O)C=C2OC(C3=CC=C(O)C=C3)=CC(=O)C2=C1O	5609.5	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #23	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5660.8	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #24	C[Si](C)(C)OC1C(C(=O)O)OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O[Si](C)(C)C)C(O)C1O	5696.7	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #25	C[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C	5688.2	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(O)=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)C=C1	5702.0	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #27	C[Si](C)(C)OC1=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2OC2OC(C(=O)O)C(O)C(O)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5618.7	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #28	C[Si](C)(C)OC1=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2OC2OC(C(=O)O)C(O)C(O)C2O)C=C2OC(C3=CC=C(O)C=C3)=CC(=O)C2=C1O	5589.8	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #29	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5644.7	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #3	C[Si](C)(C)OC1=C(O)C(OC2OC(C(=O)O)C(O)C(O)C2OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5598.4	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #30	C[Si](C)(C)OC1C(C(=O)O)OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O[Si](C)(C)C)C2O)C(O)C1O	5681.2	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #31	C[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O)=C2O[Si](C)(C)C)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O)C1O	5576.2	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #32	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O[Si](C)(C)C)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O	5574.2	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #33	C[Si](C)(C)OC1=C(OC2OC(C(=O)O)C(O)C(O)C2OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C=C2OC(C3=CC=C(O)C=C3)=CC(=O)C2=C1O	5586.8	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #34	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C)=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)C=C1	5611.5	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #35	C[Si](C)(C)OC1=C(OC2OC(C(=O)O)C(O)C(O)C2OC2OC(C(=O)O)C(O)C(O)C2O)C=C2OC(C3=CC=C(O)C=C3)=CC(=O)C2=C1O[Si](C)(C)C	5554.9	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #36	C[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O[Si](C)(C)C)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O)C1O	5613.1	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #37	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O[Si](C)(C)C)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O	5605.8	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #38	C[Si](C)(C)OC1=C(O)C(OC2OC(C(=O)O)C(O)C(O)C2OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5609.8	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #39	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)C=C1	5635.5	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #4	C[Si](C)(C)OC1=C(OC2OC(C(=O)O)C(O)C(O)C2OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C=C2OC(C3=CC=C(O)C=C3)=CC(=O)C2=C1O	5578.4	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #40	C[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O)C1O	5670.6	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #41	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O	5665.7	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #42	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(O)=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5698.2	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #43	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5612.7	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #44	C[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O	5649.9	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #45	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5662.7	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #5	C[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O	5641.8	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #6	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C1O	5677.2	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #7	C[Si](C)(C)OC1C(O)C(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O[Si](C)(C)C)OC(C(=O)O)C1O	5690.3	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #8	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5639.5	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TMS,isomer #9	C[Si](C)(C)OC1C(C(=O)O)OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O)C(O)C1O[Si](C)(C)C	5696.4	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(O)=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	5582.9	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C)=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5499.9	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #100	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	5504.5	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #101	C[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O)=C2O[Si](C)(C)C)C(=O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O)C1O	5490.6	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #102	C[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O)C1O	5428.8	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #103	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O[Si](C)(C)C)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5423.0	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #104	C[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O)=C2O[Si](C)(C)C)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O	5447.3	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #105	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O[Si](C)(C)C)C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O	5482.0	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #106	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O[Si](C)(C)C)=C3O[Si](C)(C)C)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O	5415.9	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #107	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O[Si](C)(C)C)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5460.7	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #108	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C)=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5499.6	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #109	C[Si](C)(C)OC1=C(OC2OC(C(=O)O)C(O)C(O)C2OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C=C2OC(C3=CC=C(O)C=C3)=CC(=O)C2=C1O[Si](C)(C)C	5431.4	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #11	C[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O	5538.1	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #110	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)C=C1	5466.0	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #111	C[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O[Si](C)(C)C)=C2O)C(=O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O)C1O	5497.2	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #112	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O[Si](C)(C)C)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5434.6	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #113	C[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O[Si](C)(C)C)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O	5454.5	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #114	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O[Si](C)(C)C)=C3O)C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O	5483.3	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #115	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O[Si](C)(C)C)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5459.4	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #116	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5512.0	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #117	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)OC(C(=O)O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5514.4	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #118	C[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O	5551.3	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #119	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5555.7	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(O)=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5560.8	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #120	C[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O	5483.7	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(O)=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5569.2	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #14	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)OC(C(=O)O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5533.5	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(O)=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5580.2	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #16	C[Si](C)(C)OC1=C(OC2OC(C(=O)O)C(O)C(O)C2OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C=C2OC(C3=CC=C(O)C=C3)=CC(=O)C2=C1O[Si](C)(C)C	5412.1	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #17	C[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O[Si](C)(C)C)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O	5430.9	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #18	C[Si](C)(C)OC1=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5457.0	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #19	C[Si](C)(C)OC1=C(O)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5465.1	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #2	C[Si](C)(C)OC1=C(O)C(OC2OC(C(=O)O)C(O)C(O)C2OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5478.9	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #20	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O[Si](C)(C)C)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5427.1	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #21	C[Si](C)(C)OC1=C(O)C(OC2OC(C(=O)O)C(O)C(O)C2OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5479.3	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #22	C[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O)=C2O[Si](C)(C)C)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O	5424.2	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #23	C[Si](C)(C)OC1=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C=C2OC(C3=CC=C(O)C=C3)=CC(=O)C2=C1O	5451.7	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #24	C[Si](C)(C)OC1=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C=C2OC(C3=CC=C(O)C=C3)=CC(=O)C2=C1O	5463.6	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #25	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O[Si](C)(C)C)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5427.1	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #26	C[Si](C)(C)OC1=C(OC2OC(C(=O)O)C(O)C(O)C2OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C2OC(C3=CC=C(O)C=C3)=CC(=O)C2=C1O	5481.9	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #27	C[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O	5454.4	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #28	C[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	5517.6	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #29	C[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	5498.5	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #3	C[Si](C)(C)OC1=C(OC2OC(C(=O)O)C(O)C(O)C2OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C=C3)=CC(=O)C2=C1O	5487.1	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #30	C[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	5535.4	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #31	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	5480.5	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #32	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O	5558.2	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #33	C[Si](C)(C)OC1C(O)C(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(C(=O)O)C1O	5563.5	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #34	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5490.2	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #35	C[Si](C)(C)OC1C(C(=O)O)OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5566.7	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #36	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5504.8	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #37	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5513.5	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #38	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C)=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5502.4	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #39	C[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O	5550.6	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #4	C[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	5520.8	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #40	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(O)=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5565.1	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #41	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(O)=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5578.8	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #42	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)OC(C(=O)O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5538.0	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #43	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(O)=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5559.2	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #44	C[Si](C)(C)OC1=C(OC2OC(C(=O)O)C(O)C(O)C2OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C=C3)=CC(=O)C2=C1O[Si](C)(C)C	5425.1	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #45	C[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O[Si](C)(C)C)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O	5448.2	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #46	C[Si](C)(C)OC1=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5464.6	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #47	C[Si](C)(C)OC1=C(O)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5476.5	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #48	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O[Si](C)(C)C)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5435.2	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #49	C[Si](C)(C)OC1=C(O)C(OC2OC(C(=O)O)C(O)C(O)C2OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5453.8	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #5	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	5553.4	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #50	C[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O)=C2O[Si](C)(C)C)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O	5442.0	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #51	C[Si](C)(C)OC1=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C=C3)=CC(=O)C2=C1O	5459.2	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #52	C[Si](C)(C)OC1=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C=C3)=CC(=O)C2=C1O	5475.4	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #53	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O[Si](C)(C)C)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5434.6	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #54	C[Si](C)(C)OC1=C(OC2OC(C(=O)O)C(O)C(O)C2OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C=C3)=CC(=O)C2=C1O	5454.3	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #55	C[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O	5462.2	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #56	C[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O	5495.2	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #57	C[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5516.7	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #58	C[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5548.1	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #59	C[Si](C)(C)OC1C(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(C(=O)O)C(O)C1O	5574.6	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #6	C[Si](C)(C)OC1C(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O[Si](C)(C)C)OC(C(=O)O)C(O)C1O[Si](C)(C)C	5568.8	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #60	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	5487.1	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #61	C[Si](C)(C)OC1C(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O[Si](C)(C)C)C2O)OC(C(=O)O)C(O[Si](C)(C)C)C1O	5531.3	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #62	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5502.3	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #63	C[Si](C)(C)OC1C(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O[Si](C)(C)C)OC(C(=O)O)C(O[Si](C)(C)C)C1O	5545.7	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #64	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5497.6	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #65	C[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5583.8	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #66	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(O)=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)C=C1	5596.6	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #67	C[Si](C)(C)OC1=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OC(C(=O)O)C(O)C(O)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5499.1	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #68	C[Si](C)(C)OC1=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OC(C(=O)O)C(O)C(O)C2O)C=C2OC(C3=CC=C(O)C=C3)=CC(=O)C2=C1O	5502.6	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #69	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5521.1	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #7	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5492.3	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #70	C[Si](C)(C)OC1C(C(=O)O)OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	5574.2	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #71	C[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O	5553.2	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #72	C[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O[Si](C)(C)C)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O	5457.4	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #73	C[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O)=C2O[Si](C)(C)C)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O	5450.0	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #74	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5486.8	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #75	C[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O	5520.4	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #76	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)C=C1	5524.1	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #77	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C)=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)C=C1	5510.6	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #78	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)OC(C(=O)O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5539.8	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #79	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(O)=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5573.5	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #8	C[Si](C)(C)OC1C(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O)OC(C(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5572.0	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #80	C[Si](C)(C)OC1=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2OC2OC(C(=O)O)C(O)C(O)C2O)C=C2OC(C3=CC=C(O)C=C3)=CC(=O)C2=C1O[Si](C)(C)C	5430.6	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #81	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O[Si](C)(C)C)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5438.2	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #82	C[Si](C)(C)OC1=C(O)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5478.8	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #83	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O[Si](C)(C)C)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5440.1	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #84	C[Si](C)(C)OC1=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C=C2OC(C3=CC=C(O)C=C3)=CC(=O)C2=C1O	5476.5	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #85	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5517.9	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #86	C[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C	5586.2	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #87	C[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O[Si](C)(C)C)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C	5485.9	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #88	C[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O)=C2O[Si](C)(C)C)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C	5475.1	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #89	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5516.2	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5513.3	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #90	C[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C	5555.2	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #91	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)C=C1	5511.4	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #92	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C)=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)C=C1	5494.7	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #93	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)OC(C(=O)O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5531.3	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #94	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(O)=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5563.5	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #95	C[Si](C)(C)OC1=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2OC2OC(C(=O)O)C(O)C(O)C2O)C=C2OC(C3=CC=C(O)C=C3)=CC(=O)C2=C1O[Si](C)(C)C	5419.7	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #96	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O[Si](C)(C)C)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5428.7	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #97	C[Si](C)(C)OC1=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5470.1	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #98	C[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O[Si](C)(C)C)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5424.1	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,3TMS,isomer #99	C[Si](C)(C)OC1=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C=C2OC(C3=CC=C(O)C=C3)=CC(=O)C2=C1O	5462.5	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O)C(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O)OC(C(=O)O)C1O	6060.9	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,1TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O	6011.0	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O)OC(C(=O)O)C(O)C1O	6052.6	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(C(=O)O)OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C1OC1OC(C(=O)O)C(O)C(O)C1O	6077.0	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O)C2O)C1O	6060.1	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(C(=O)O)C(O)C(O)C2OC2OC(C(=O)O)C(O)C(O)C2O)C=C2OC(C3=CC=C(O)C=C3)=CC(=O)C2=C1O	5988.9	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(O)C(OC2OC(C(=O)O)C(O)C(O)C2OC2OC(C(=O)O)C(O)C(O)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	6002.2	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(O)=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)C=C1	6052.5	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O)C1O	6010.5	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,1TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O)C(O)C1O	6055.4	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O)OC(C(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	6062.1	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(O)=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	6060.0	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=C(O)C(OC2OC(C(=O)O)C(O)C(O)C2OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	6000.5	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(C(=O)O)C(O)C(O)C2OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C=C3)=CC(=O)C2=C1O	5983.6	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	6016.6	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C2O)OC(C(=O)O)C(O)C1O	6041.9	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O[Si](C)(C)C(C)(C)C)OC(C(=O)O)C(O)C1O	6059.8	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	6020.7	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	6039.1	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	6088.0	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	6047.1	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(O)=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	6072.9	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(O)=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)C=C1	6093.1	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=C(O)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OC(C(=O)O)C(O)C(O)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	6034.4	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OC(C(=O)O)C(O)C(O)C2O)C=C2OC(C3=CC=C(O)C=C3)=CC(=O)C2=C1O	6017.1	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	6044.4	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	6068.8	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	6068.3	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(O)=C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)C=C1	6068.8	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OC(C(=O)O)C(O)C(O)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	6007.2	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OC(C(=O)O)C(O)C(O)C2O)C=C2OC(C3=CC=C(O)C=C3)=CC(=O)C2=C1O	5988.9	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	6027.2	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C(OC2OC(C(=O)O)C(O)C(O)C2OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	6004.8	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	6046.4	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O)=C2O[Si](C)(C)C(C)(C)C)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O)C1O	5981.4	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O[Si](C)(C)C(C)(C)C)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O	5985.4	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(C(=O)O)C(O)C(O)C2OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C2OC(C3=CC=C(O)C=C3)=CC(=O)C2=C1O	5985.3	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)C=C1	6035.8	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(C(=O)O)C(O)C(O)C2OC2OC(C(=O)O)C(O)C(O)C2O)C=C2OC(C3=CC=C(O)C=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	5978.5	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O[Si](C)(C)C(C)(C)C)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O)C1O	6007.3	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O[Si](C)(C)C(C)(C)C)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O	6007.2	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC1=C(O)C(OC2OC(C(=O)O)C(O)C(O)C2OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	6001.4	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)C=C1	6050.2	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(C(=O)O)C(O)C(O)C2OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C2OC(C3=CC=C(O)C=C3)=CC(=O)C2=C1O	5990.6	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O)C1O	6062.8	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)O4)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O	6066.2	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(O)=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1	6063.7	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	6010.9	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O	6027.5	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	6045.2	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	6021.2	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	6041.8	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O[Si](C)(C)C(C)(C)C)OC(C(=O)O)C1O	6066.9	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	6030.5	Semi standard non polar	33892256
Scutellarein 7-glucuronosyl-(1->2)-glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2C(OC3=CC4=C(C(O)=C3O)C(=O)C=C(C3=CC=C(O)C=C3)O4)OC(C(=O)O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	6059.5	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 - Scutellarein 7-glucuronosyl-(1->2)-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fk9-3230092000-ea586362caa9811d734a	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scutellarein 7-glucuronosyl-(1->2)-glucuronide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scutellarein 7-glucuronosyl-(1->2)-glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scutellarein 7-glucuronosyl-(1->2)-glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scutellarein 7-glucuronosyl-(1->2)-glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scutellarein 7-glucuronosyl-(1->2)-glucuronide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scutellarein 7-glucuronosyl-(1->2)-glucuronide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scutellarein 7-glucuronosyl-(1->2)-glucuronide GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scutellarein 7-glucuronosyl-(1->2)-glucuronide GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scutellarein 7-glucuronosyl-(1->2)-glucuronide GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scutellarein 7-glucuronosyl-(1->2)-glucuronide GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scutellarein 7-glucuronosyl-(1->2)-glucuronide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scutellarein 7-glucuronosyl-(1->2)-glucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scutellarein 7-glucuronosyl-(1->2)-glucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scutellarein 7-glucuronosyl-(1->2)-glucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scutellarein 7-glucuronosyl-(1->2)-glucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scutellarein 7-glucuronosyl-(1->2)-glucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scutellarein 7-glucuronosyl-(1->2)-glucuronide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scutellarein 7-glucuronosyl-(1->2)-glucuronide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scutellarein 7-glucuronosyl-(1->2)-glucuronide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scutellarein 7-glucuronosyl-(1->2)-glucuronide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scutellarein 7-glucuronosyl-(1->2)-glucuronide GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scutellarein 7-glucuronosyl-(1->2)-glucuronide GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scutellarein 7-glucuronosyl-(1->2)-glucuronide GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scutellarein 7-glucuronosyl-(1->2)-glucuronide GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scutellarein 7-glucuronosyl-(1->2)-glucuronide 10V, Positive-QTOF	splash10-000i-0290706000-668c453f303b6eeebb42	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scutellarein 7-glucuronosyl-(1->2)-glucuronide 20V, Positive-QTOF	splash10-000i-0190200000-b21e5862587ae19ee647	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scutellarein 7-glucuronosyl-(1->2)-glucuronide 40V, Positive-QTOF	splash10-000i-0490000000-8f781dd88521da7c16f9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scutellarein 7-glucuronosyl-(1->2)-glucuronide 10V, Negative-QTOF	splash10-000l-1785978000-f72a189e97fc1b7b9f4f	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scutellarein 7-glucuronosyl-(1->2)-glucuronide 20V, Negative-QTOF	splash10-000i-2791521000-c8a190fdcf16ca7aa77f	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scutellarein 7-glucuronosyl-(1->2)-glucuronide 40V, Negative-QTOF	splash10-000j-3970210000-8b54b528aa7f3a638be8	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scutellarein 7-glucuronosyl-(1->2)-glucuronide 10V, Negative-QTOF	splash10-000i-0090006000-82b8470e9ac8715f73b4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scutellarein 7-glucuronosyl-(1->2)-glucuronide 20V, Negative-QTOF	splash10-0020-0090000000-c3ca49aca7adc52662ac	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scutellarein 7-glucuronosyl-(1->2)-glucuronide 40V, Negative-QTOF	splash10-0020-0090000000-68306dd5c050e9a6b46b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scutellarein 7-glucuronosyl-(1->2)-glucuronide 10V, Positive-QTOF	splash10-000i-0090004000-80a4e61137f91cc1999a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scutellarein 7-glucuronosyl-(1->2)-glucuronide 20V, Positive-QTOF	splash10-000i-0090000000-ad6070afb384abda8f3b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scutellarein 7-glucuronosyl-(1->2)-glucuronide 40V, Positive-QTOF	splash10-000i-0090000000-04494126a69b8f79323d	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

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

FDB020646

KNApSAcK ID

C00004488

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

74977848

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 Scutellarein 7-glucuronosyl-(1->2)-glucuronide (HMDB0040827)

MOL for HMDB0040827 (Scutellarein 7-glucuronosyl-(1->2)-glucuronide)

3D MOL for HMDB0040827 (Scutellarein 7-glucuronosyl-(1->2)-glucuronide)

3D SDF for HMDB0040827 (Scutellarein 7-glucuronosyl-(1->2)-glucuronide)

3D-SDF for HMDB0040827 (Scutellarein 7-glucuronosyl-(1->2)-glucuronide)

PDB for HMDB0040827 (Scutellarein 7-glucuronosyl-(1->2)-glucuronide)

3D PDB for HMDB0040827 (Scutellarein 7-glucuronosyl-(1->2)-glucuronide)

SMILES for HMDB0040827 (Scutellarein 7-glucuronosyl-(1->2)-glucuronide)

INCHI for HMDB0040827 (Scutellarein 7-glucuronosyl-(1->2)-glucuronide)

Structure for HMDB0040827 (Scutellarein 7-glucuronosyl-(1->2)-glucuronide)

3D Structure for HMDB0040827 (Scutellarein 7-glucuronosyl-(1->2)-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra