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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:43:03 UTC

Update Date

2022-03-07 02:55:20 UTC

HMDB ID

HMDB0037466

Secondary Accession Numbers

HMDB37466

Metabolite Identification

Common Name

Scutellarein 6-xyloside

Description

Scutellarein 6-xyloside belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Scutellarein 6-xyloside has been detected, but not quantified in, fruits. This could make scutellarein 6-xyloside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Scutellarein 6-xyloside.

Structure

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

  Mrv0541 02241210392D          

 30 33  0  0  0  0            999 V2000
   -0.3581    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5019    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5019   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9305   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9305    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 29  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0037466
     RDKit          3D
Scutellarein 6-xyloside
 48 51  0  0  0  0  0  0  0  0999 V2000
    1.4223   -1.3850   -2.6298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8514   -0.8691   -1.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019   -0.5193   -1.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6800    0.0509   -0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    0.4114   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5564    0.9904    0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8670    1.3564    1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7927    1.1569    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1135    1.5318    0.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3452    0.5860   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0256    0.2219   -1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532    0.2660    0.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5623   -0.0367    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7598    0.2226    1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813   -0.0744    1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655    0.2085    2.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365   -0.6428    0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510   -0.9802    0.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4934   -0.1937    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9895   -0.7090   -1.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9109    0.2458   -1.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1885    0.0028   -0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9771   -0.9774   -1.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9482   -0.3270    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3422   -1.6457    0.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5537   -0.0638    1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4540    1.2069    1.6350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3231   -0.9135   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9075   -1.4831   -1.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304   -0.6171   -0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301   -0.7292   -2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8334    1.1542    1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1827    1.8027    2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8109    0.9248    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0763    0.4304   -1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7459   -0.2199   -2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881    0.6735    2.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3432   -0.0027    2.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1184    0.8129   -0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5797    1.2774   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1531    0.1218   -2.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7843    0.9571   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9817   -0.9225   -2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6309    0.3058    1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1217   -2.2435    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3671   -0.7851    1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5480    1.1729    2.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5781   -1.7513   -2.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 17 28  1  0
 28 29  1  0
 28 30  2  0
 30  2  1  0
 11  5  1  0
 30 13  1  0
 26 19  1  0
  3 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 14 37  1  0
 16 38  1  0
 19 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 29 48  1  0
M  END

  Mrv0541 02241210392D          

 30 33  0  0  0  0            999 V2000
   -0.3581    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5019    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5019   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9305   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9305    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 29  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037466

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1COC(OC2=C(O)C=C3OC(=CC(=O)C3=C2O)C2=CC=C(O)C=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)13-5-10(22)15-14(29-13)6-11(23)19(17(15)26)30-20-18(27)16(25)12(24)7-28-20/h1-6,12,16,18,20-21,23-27H,7H2

> <INCHI_KEY>
SMAOYVRZZNEFSX-UHFFFAOYSA-N

> <FORMULA>
C20H18O10

> <MOLECULAR_WEIGHT>
418.3509

> <EXACT_MASS>
418.089996796

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
40.49667145394948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
0.7653906606666665

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.687823557210926

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.007735220538382

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265985443108088

> <JCHEM_POLAR_SURFACE_AREA>
166.14

> <JCHEM_REFRACTIVITY>
101.0767

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037466
     RDKit          3D
Scutellarein 6-xyloside
 48 51  0  0  0  0  0  0  0  0999 V2000
    1.4223   -1.3850   -2.6298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8514   -0.8691   -1.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019   -0.5193   -1.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6800    0.0509   -0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    0.4114   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5564    0.9904    0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8670    1.3564    1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7927    1.1569    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1135    1.5318    0.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3452    0.5860   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0256    0.2219   -1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532    0.2660    0.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5623   -0.0367    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7598    0.2226    1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813   -0.0744    1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655    0.2085    2.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365   -0.6428    0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510   -0.9802    0.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4934   -0.1937    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9895   -0.7090   -1.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9109    0.2458   -1.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1885    0.0028   -0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9771   -0.9774   -1.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9482   -0.3270    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3422   -1.6457    0.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5537   -0.0638    1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4540    1.2069    1.6350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3231   -0.9135   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9075   -1.4831   -1.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304   -0.6171   -0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301   -0.7292   -2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8334    1.1542    1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1827    1.8027    2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8109    0.9248    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0763    0.4304   -1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7459   -0.2199   -2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881    0.6735    2.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3432   -0.0027    2.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1184    0.8129   -0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5797    1.2774   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1531    0.1218   -2.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7843    0.9571   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9817   -0.9225   -2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6309    0.3058    1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1217   -2.2435    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3671   -0.7851    1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5480    1.1729    2.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5781   -1.7513   -2.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 17 28  1  0
 28 29  1  0
 28 30  2  0
 30  2  1  0
 11  5  1  0
 30 13  1  0
 26 19  1  0
  3 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 14 37  1  0
 16 38  1  0
 19 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 29 48  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -0.668   3.465   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.668   1.925   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.666   1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.998   1.925   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.333   1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.333  -0.385   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.998  -1.155   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.666  -0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.668  -1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.001  -0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.001   1.155   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.336   1.925   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.670   1.155   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.670  -0.385   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -6.002  -1.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.337  -0.385   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -8.669  -1.155   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -8.669   1.925   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -7.337   1.155   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.002   1.925   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.002   3.465   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.000  -3.465   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.668  -2.695   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.668  -1.155   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.000  -0.385   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.335  -1.155   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.335  -2.695   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.669  -3.465   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.998   3.465   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.336  -1.155   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5   29                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   24                                                  
CONECT    7    6    8                                                       
CONECT    8    3    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   30                                                  
CONECT   11    2   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   16   18   20                                                  
CONECT   20   13   19   21                                                  
CONECT   21   20                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24                                                       
CONECT   24    6   23   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   22   26   28                                                  
CONECT   28   27                                                            
CONECT   29    4                                                            
CONECT   30   10                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0037466
HETATM    1  O1  UNL     1       1.422  -1.385  -2.630  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.851  -0.869  -1.586  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.202  -0.519  -1.466  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.680   0.051  -0.316  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.099   0.411  -0.207  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.556   0.990   0.977  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.867   1.356   1.160  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.793   1.157   0.151  1.00  0.00           C  
HETATM    9  O2  UNL     1       9.114   1.532   0.350  1.00  0.00           O  
HETATM   10  C8  UNL     1       7.345   0.586  -1.018  1.00  0.00           C  
HETATM   11  C9  UNL     1       6.026   0.222  -1.191  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.853   0.266   0.677  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.562  -0.037   0.641  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.760   0.223   1.730  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.581  -0.074   1.735  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.365   0.208   2.875  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.136  -0.643   0.631  1.00  0.00           C  
HETATM   18  O5  UNL     1      -2.451  -0.980   0.519  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.493  -0.194   0.023  1.00  0.00           C  
HETATM   20  O6  UNL     1      -3.989  -0.709  -1.200  1.00  0.00           O  
HETATM   21  C15 UNL     1      -4.911   0.246  -1.634  1.00  0.00           C  
HETATM   22  C16 UNL     1      -6.188   0.003  -0.863  1.00  0.00           C  
HETATM   23  O7  UNL     1      -6.977  -0.977  -1.466  1.00  0.00           O  
HETATM   24  C17 UNL     1      -5.948  -0.327   0.574  1.00  0.00           C  
HETATM   25  O8  UNL     1      -6.342  -1.646   0.807  1.00  0.00           O  
HETATM   26  C18 UNL     1      -4.554  -0.064   1.048  1.00  0.00           C  
HETATM   27  O9  UNL     1      -4.454   1.207   1.635  1.00  0.00           O  
HETATM   28  C19 UNL     1      -0.323  -0.913  -0.492  1.00  0.00           C  
HETATM   29  O10 UNL     1      -0.907  -1.483  -1.583  1.00  0.00           O  
HETATM   30  C20 UNL     1       1.030  -0.617  -0.506  1.00  0.00           C  
HETATM   31  H1  UNL     1       3.830  -0.729  -2.336  1.00  0.00           H  
HETATM   32  H2  UNL     1       4.833   1.154   1.785  1.00  0.00           H  
HETATM   33  H3  UNL     1       7.183   1.803   2.093  1.00  0.00           H  
HETATM   34  H4  UNL     1       9.811   0.925   0.734  1.00  0.00           H  
HETATM   35  H5  UNL     1       8.076   0.430  -1.810  1.00  0.00           H  
HETATM   36  H6  UNL     1       5.746  -0.220  -2.133  1.00  0.00           H  
HETATM   37  H7  UNL     1       1.188   0.674   2.612  1.00  0.00           H  
HETATM   38  H8  UNL     1      -2.343  -0.003   2.903  1.00  0.00           H  
HETATM   39  H9  UNL     1      -3.118   0.813  -0.255  1.00  0.00           H  
HETATM   40  H10 UNL     1      -4.580   1.277  -1.393  1.00  0.00           H  
HETATM   41  H11 UNL     1      -5.153   0.122  -2.707  1.00  0.00           H  
HETATM   42  H12 UNL     1      -6.784   0.957  -0.952  1.00  0.00           H  
HETATM   43  H13 UNL     1      -6.982  -0.922  -2.445  1.00  0.00           H  
HETATM   44  H14 UNL     1      -6.631   0.306   1.201  1.00  0.00           H  
HETATM   45  H15 UNL     1      -6.122  -2.243   0.067  1.00  0.00           H  
HETATM   46  H16 UNL     1      -4.367  -0.785   1.887  1.00  0.00           H  
HETATM   47  H17 UNL     1      -4.548   1.173   2.617  1.00  0.00           H  
HETATM   48  H18 UNL     1      -0.578  -1.751  -2.431  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   30
CONECT    3    4    4   31
CONECT    4    5   12
CONECT    5    6    6   11
CONECT    6    7   32
CONECT    7    8    8   33
CONECT    8    9   10
CONECT    9   34
CONECT   10   11   11   35
CONECT   11   36
CONECT   12   13
CONECT   13   14   14   30
CONECT   14   15   37
CONECT   15   16   17   17
CONECT   16   38
CONECT   17   18   28
CONECT   18   19
CONECT   19   20   26   39
CONECT   20   21
CONECT   21   22   40   41
CONECT   22   23   24   42
CONECT   23   43
CONECT   24   25   26   44
CONECT   25   45
CONECT   26   27   46
CONECT   27   47
CONECT   28   29   30   30
CONECT   29   48
END

HMDB0037466
     RDKit          3D
Scutellarein 6-xyloside
 48 51  0  0  0  0  0  0  0  0999 V2000
    1.4223   -1.3850   -2.6298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8514   -0.8691   -1.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019   -0.5193   -1.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6800    0.0509   -0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    0.4114   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5564    0.9904    0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8670    1.3564    1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7927    1.1569    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1135    1.5318    0.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3452    0.5860   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0256    0.2219   -1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532    0.2660    0.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5623   -0.0367    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7598    0.2226    1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813   -0.0744    1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655    0.2085    2.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365   -0.6428    0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510   -0.9802    0.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4934   -0.1937    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9895   -0.7090   -1.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9109    0.2458   -1.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1885    0.0028   -0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9771   -0.9774   -1.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9482   -0.3270    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3422   -1.6457    0.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5537   -0.0638    1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4540    1.2069    1.6350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3231   -0.9135   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9075   -1.4831   -1.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304   -0.6171   -0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301   -0.7292   -2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8334    1.1542    1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1827    1.8027    2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8109    0.9248    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0763    0.4304   -1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7459   -0.2199   -2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881    0.6735    2.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3432   -0.0027    2.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1184    0.8129   -0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5797    1.2774   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1531    0.1218   -2.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7843    0.9571   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9817   -0.9225   -2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6309    0.3058    1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1217   -2.2435    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3671   -0.7851    1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5480    1.1729    2.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5781   -1.7513   -2.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 17 28  1  0
 28 29  1  0
 28 30  2  0
 30  2  1  0
 11  5  1  0
 30 13  1  0
 26 19  1  0
  3 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 14 37  1  0
 16 38  1  0
 19 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 29 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₁₈O₁₀

Average Molecular Weight

418.3509

Monoisotopic Molecular Weight

418.089996796

IUPAC Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one

Traditional Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]chromen-4-one

CAS Registry Number

65876-68-8

SMILES

OC1COC(OC2=C(O)C=C3OC(=CC(=O)C3=C2O)C2=CC=C(O)C=C2)C(O)C1O

InChI Identifier

InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)13-5-10(22)15-14(29-13)6-11(23)19(17(15)26)30-20-18(27)16(25)12(24)7-28-20/h1-6,12,16,18,20-21,23-27H,7H2

InChI Key

SMAOYVRZZNEFSX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid o-glycoside
Flavonoid-6-o-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Chromone
Benzopyran
1-benzopyran
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Monosaccharide
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037466)
Cytoplasm (HMDB: HMDB0037466)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037466)

Source

Exogenous

Exogenous (HMDB: HMDB0037466)

Food

Food (HMDB: HMDB0037466)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0037466)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037466)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.94 g/L	ALOGPS
logP	0.97	ALOGPS
logP	0.77	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	7.01	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	101.08 m³·mol⁻¹	ChemAxon
Polarizability	40.5 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	197.199	30932474
DeepCCS	[M-H]-	194.841	30932474
DeepCCS	[M-2H]-	228.547	30932474
DeepCCS	[M+Na]+	203.746	30932474
AllCCS	[M+H]+	197.0	32859911
AllCCS	[M+H-H2O]+	194.4	32859911
AllCCS	[M+NH4]+	199.5	32859911
AllCCS	[M+Na]+	200.2	32859911
AllCCS	[M-H]-	193.9	32859911
AllCCS	[M+Na-2H]-	194.0	32859911
AllCCS	[M+HCOO]-	194.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Scutellarein 6-xyloside	OC1COC(OC2=C(O)C=C3OC(=CC(=O)C3=C2O)C2=CC=C(O)C=C2)C(O)C1O	5080.1	Standard polar	33892256
Scutellarein 6-xyloside	OC1COC(OC2=C(O)C=C3OC(=CC(=O)C3=C2O)C2=CC=C(O)C=C2)C(O)C1O	4026.8	Standard non polar	33892256
Scutellarein 6-xyloside	OC1COC(OC2=C(O)C=C3OC(=CC(=O)C3=C2O)C2=CC=C(O)C=C2)C(O)C1O	4242.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Scutellarein 6-xyloside,1TMS,isomer #1	C[Si](C)(C)OC1COC(OC2=C(O)C=C3OC(C4=CC=C(O)C=C4)=CC(=O)C3=C2O)C(O)C1O	4250.2	Semi standard non polar	33892256
Scutellarein 6-xyloside,1TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C(O)=C1OC1OCC(O)C(O)C1O)C(=O)C=C(C1=CC=C(O)C=C1)O2	4215.7	Semi standard non polar	33892256
Scutellarein 6-xyloside,1TMS,isomer #3	C[Si](C)(C)OC1=C(OC2OCC(O)C(O)C2O)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4188.6	Semi standard non polar	33892256
Scutellarein 6-xyloside,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(OC4OCC(O)C(O)C4O)=C(O)C=C3O2)C=C1	4255.6	Semi standard non polar	33892256
Scutellarein 6-xyloside,1TMS,isomer #5	C[Si](C)(C)OC1C(OC2=C(O)C=C3OC(C4=CC=C(O)C=C4)=CC(=O)C3=C2O)OCC(O)C1O	4224.4	Semi standard non polar	33892256
Scutellarein 6-xyloside,1TMS,isomer #6	C[Si](C)(C)OC1C(O)COC(OC2=C(O)C=C3OC(C4=CC=C(O)C=C4)=CC(=O)C3=C2O)C1O	4228.3	Semi standard non polar	33892256
Scutellarein 6-xyloside,2TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C(O)=C1OC1OCC(O[Si](C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=C(O)C=C1)O2	4135.7	Semi standard non polar	33892256
Scutellarein 6-xyloside,2TMS,isomer #10	C[Si](C)(C)OC1=C(OC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4115.6	Semi standard non polar	33892256
Scutellarein 6-xyloside,2TMS,isomer #11	C[Si](C)(C)OC1=C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4102.0	Semi standard non polar	33892256
Scutellarein 6-xyloside,2TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC4OCC(O)C(O)C4O)=C(O)C=C3O2)C=C1	4138.3	Semi standard non polar	33892256
Scutellarein 6-xyloside,2TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(OC4OCC(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)C=C1	4146.2	Semi standard non polar	33892256
Scutellarein 6-xyloside,2TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(OC4OCC(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	4101.5	Semi standard non polar	33892256
Scutellarein 6-xyloside,2TMS,isomer #15	C[Si](C)(C)OC1C(O)COC(OC2=C(O)C=C3OC(C4=CC=C(O)C=C4)=CC(=O)C3=C2O)C1O[Si](C)(C)C	4114.1	Semi standard non polar	33892256
Scutellarein 6-xyloside,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(OC4OCC(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)C=C1	4122.8	Semi standard non polar	33892256
Scutellarein 6-xyloside,2TMS,isomer #3	C[Si](C)(C)OC1=C(OC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4124.8	Semi standard non polar	33892256
Scutellarein 6-xyloside,2TMS,isomer #4	C[Si](C)(C)OC1COC(OC2=C(O)C=C3OC(C4=CC=C(O)C=C4)=CC(=O)C3=C2O)C(O[Si](C)(C)C)C1O	4081.0	Semi standard non polar	33892256
Scutellarein 6-xyloside,2TMS,isomer #5	C[Si](C)(C)OC1COC(OC2=C(O)C=C3OC(C4=CC=C(O)C=C4)=CC(=O)C3=C2O)C(O)C1O[Si](C)(C)C	4118.9	Semi standard non polar	33892256
Scutellarein 6-xyloside,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(OC4OCC(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	4146.9	Semi standard non polar	33892256
Scutellarein 6-xyloside,2TMS,isomer #7	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OCC(O)C(O)C1O)C(=O)C=C(C1=CC=C(O)C=C1)O2	4159.2	Semi standard non polar	33892256
Scutellarein 6-xyloside,2TMS,isomer #8	C[Si](C)(C)OC1=CC2=C(C(O)=C1OC1OCC(O)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=C(O)C=C1)O2	4132.5	Semi standard non polar	33892256
Scutellarein 6-xyloside,2TMS,isomer #9	C[Si](C)(C)OC1=CC2=C(C(O)=C1OC1OCC(O)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C=C1)O2	4129.8	Semi standard non polar	33892256
Scutellarein 6-xyloside,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(OC4OCC(O[Si](C)(C)C)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	4027.4	Semi standard non polar	33892256
Scutellarein 6-xyloside,3TMS,isomer #10	C[Si](C)(C)OC1COC(OC2=C(O)C=C3OC(C4=CC=C(O)C=C4)=CC(=O)C3=C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3994.3	Semi standard non polar	33892256
Scutellarein 6-xyloside,3TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC4OCC(O)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	4062.6	Semi standard non polar	33892256
Scutellarein 6-xyloside,3TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(OC4OCC(O)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	4045.0	Semi standard non polar	33892256
Scutellarein 6-xyloside,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(OC4OCC(O)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1	4010.5	Semi standard non polar	33892256
Scutellarein 6-xyloside,3TMS,isomer #14	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OCC(O)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=C(O)C=C1)O2	4021.4	Semi standard non polar	33892256
Scutellarein 6-xyloside,3TMS,isomer #15	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OCC(O)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C=C1)O2	4023.1	Semi standard non polar	33892256
Scutellarein 6-xyloside,3TMS,isomer #16	C[Si](C)(C)OC1=CC2=C(C(O)=C1OC1OCC(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C=C1)O2	4007.8	Semi standard non polar	33892256
Scutellarein 6-xyloside,3TMS,isomer #17	C[Si](C)(C)OC1=C(OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	3977.4	Semi standard non polar	33892256
Scutellarein 6-xyloside,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC4OCC(O)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)C=C1	4001.9	Semi standard non polar	33892256
Scutellarein 6-xyloside,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC4OCC(O)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	3967.0	Semi standard non polar	33892256
Scutellarein 6-xyloside,3TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OCC(O[Si](C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=C(O)C=C1)O2	4041.3	Semi standard non polar	33892256
Scutellarein 6-xyloside,3TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(OC4OCC(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	3998.2	Semi standard non polar	33892256
Scutellarein 6-xyloside,3TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C(O)=C1OC1OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=C(O)C=C1)O2	4018.2	Semi standard non polar	33892256
Scutellarein 6-xyloside,3TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(C(O)=C1OC1OCC(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C=C1)O2	3999.2	Semi standard non polar	33892256
Scutellarein 6-xyloside,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC4OCC(O[Si](C)(C)C)C(O)C4O)=C(O)C=C3O2)C=C1	3995.1	Semi standard non polar	33892256
Scutellarein 6-xyloside,3TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)C=C1	4004.2	Semi standard non polar	33892256
Scutellarein 6-xyloside,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(OC4OCC(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	3986.3	Semi standard non polar	33892256
Scutellarein 6-xyloside,3TMS,isomer #8	C[Si](C)(C)OC1=C(OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	3987.4	Semi standard non polar	33892256
Scutellarein 6-xyloside,3TMS,isomer #9	C[Si](C)(C)OC1=C(OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4005.9	Semi standard non polar	33892256
Scutellarein 6-xyloside,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC4OCC(O[Si](C)(C)C)C(O)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	3966.9	Semi standard non polar	33892256
Scutellarein 6-xyloside,4TMS,isomer #10	C[Si](C)(C)OC1=C(OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	3910.7	Semi standard non polar	33892256
Scutellarein 6-xyloside,4TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC4OCC(O)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	3960.2	Semi standard non polar	33892256
Scutellarein 6-xyloside,4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC4OCC(O)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1	3941.3	Semi standard non polar	33892256
Scutellarein 6-xyloside,4TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(OC4OCC(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1	3919.9	Semi standard non polar	33892256
Scutellarein 6-xyloside,4TMS,isomer #14	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OCC(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C=C1)O2	3926.7	Semi standard non polar	33892256
Scutellarein 6-xyloside,4TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC4OCC(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	3894.0	Semi standard non polar	33892256
Scutellarein 6-xyloside,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	3914.4	Semi standard non polar	33892256
Scutellarein 6-xyloside,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(OC4OCC(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1	3917.6	Semi standard non polar	33892256
Scutellarein 6-xyloside,4TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=C(O)C=C1)O2	3943.0	Semi standard non polar	33892256
Scutellarein 6-xyloside,4TMS,isomer #5	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OCC(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C=C1)O2	3961.3	Semi standard non polar	33892256
Scutellarein 6-xyloside,4TMS,isomer #6	C[Si](C)(C)OC1=CC2=C(C(O)=C1OC1OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C=C1)O2	3931.8	Semi standard non polar	33892256
Scutellarein 6-xyloside,4TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O)C=C3O2)C=C1	3898.0	Semi standard non polar	33892256
Scutellarein 6-xyloside,4TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC4OCC(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	3907.0	Semi standard non polar	33892256
Scutellarein 6-xyloside,4TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	3883.1	Semi standard non polar	33892256
Scutellarein 6-xyloside,5TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	3894.7	Semi standard non polar	33892256
Scutellarein 6-xyloside,5TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC4OCC(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1	3907.0	Semi standard non polar	33892256
Scutellarein 6-xyloside,5TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1	3869.8	Semi standard non polar	33892256
Scutellarein 6-xyloside,5TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C=C1)O2	3877.4	Semi standard non polar	33892256
Scutellarein 6-xyloside,5TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	3852.0	Semi standard non polar	33892256
Scutellarein 6-xyloside,5TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC4OCC(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1	3890.5	Semi standard non polar	33892256
Scutellarein 6-xyloside,6TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1	3846.1	Semi standard non polar	33892256
Scutellarein 6-xyloside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1COC(OC2=C(O)C=C3OC(C4=CC=C(O)C=C4)=CC(=O)C3=C2O)C(O)C1O	4526.4	Semi standard non polar	33892256
Scutellarein 6-xyloside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1OC1OCC(O)C(O)C1O)C(=O)C=C(C1=CC=C(O)C=C1)O2	4444.2	Semi standard non polar	33892256
Scutellarein 6-xyloside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(OC2OCC(O)C(O)C2O)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4437.6	Semi standard non polar	33892256
Scutellarein 6-xyloside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(OC4OCC(O)C(O)C4O)=C(O)C=C3O2)C=C1	4458.2	Semi standard non polar	33892256
Scutellarein 6-xyloside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2=C(O)C=C3OC(C4=CC=C(O)C=C4)=CC(=O)C3=C2O)OCC(O)C1O	4506.6	Semi standard non polar	33892256
Scutellarein 6-xyloside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)COC(OC2=C(O)C=C3OC(C4=CC=C(O)C=C4)=CC(=O)C3=C2O)C1O	4518.6	Semi standard non polar	33892256
Scutellarein 6-xyloside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1OC1OCC(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=C(O)C=C1)O2	4625.4	Semi standard non polar	33892256
Scutellarein 6-xyloside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=C(OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4632.3	Semi standard non polar	33892256
Scutellarein 6-xyloside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=C(OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4613.0	Semi standard non polar	33892256
Scutellarein 6-xyloside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC4OCC(O)C(O)C4O)=C(O)C=C3O2)C=C1	4608.8	Semi standard non polar	33892256
Scutellarein 6-xyloside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(OC4OCC(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(O)C=C3O2)C=C1	4645.2	Semi standard non polar	33892256
Scutellarein 6-xyloside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(OC4OCC(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)C=C1	4584.0	Semi standard non polar	33892256
Scutellarein 6-xyloside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(O)COC(OC2=C(O)C=C3OC(C4=CC=C(O)C=C4)=CC(=O)C3=C2O)C1O[Si](C)(C)C(C)(C)C	4633.7	Semi standard non polar	33892256
Scutellarein 6-xyloside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(O)C=C3O2)C=C1	4610.5	Semi standard non polar	33892256
Scutellarein 6-xyloside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4646.0	Semi standard non polar	33892256
Scutellarein 6-xyloside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1COC(OC2=C(O)C=C3OC(C4=CC=C(O)C=C4)=CC(=O)C3=C2O)C(O[Si](C)(C)C(C)(C)C)C1O	4614.3	Semi standard non polar	33892256
Scutellarein 6-xyloside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1COC(OC2=C(O)C=C3OC(C4=CC=C(O)C=C4)=CC(=O)C3=C2O)C(O)C1O[Si](C)(C)C(C)(C)C	4650.4	Semi standard non polar	33892256
Scutellarein 6-xyloside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(OC4OCC(O)C(O)C4O)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4608.5	Semi standard non polar	33892256
Scutellarein 6-xyloside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1OC1OCC(O)C(O)C1O)C(=O)C=C(C1=CC=C(O)C=C1)O2	4622.5	Semi standard non polar	33892256
Scutellarein 6-xyloside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1OC1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)C=C(C1=CC=C(O)C=C1)O2	4624.3	Semi standard non polar	33892256
Scutellarein 6-xyloside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1OC1OCC(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=C(O)C=C1)O2	4602.6	Semi standard non polar	33892256
Scutellarein 6-xyloside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4760.5	Semi standard non polar	33892256
Scutellarein 6-xyloside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1COC(OC2=C(O)C=C3OC(C4=CC=C(O)C=C4)=CC(=O)C3=C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4722.0	Semi standard non polar	33892256
Scutellarein 6-xyloside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC4OCC(O)C(O)C4O)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4781.0	Semi standard non polar	33892256
Scutellarein 6-xyloside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(OC4OCC(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4785.2	Semi standard non polar	33892256
Scutellarein 6-xyloside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(OC4OCC(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4730.4	Semi standard non polar	33892256
Scutellarein 6-xyloside,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1OC1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)C=C(C1=CC=C(O)C=C1)O2	4743.2	Semi standard non polar	33892256
Scutellarein 6-xyloside,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1OC1OCC(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=C(O)C=C1)O2	4715.9	Semi standard non polar	33892256
Scutellarein 6-xyloside,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1OC1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=C(O)C=C1)O2	4717.4	Semi standard non polar	33892256
Scutellarein 6-xyloside,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=C(OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4701.0	Semi standard non polar	33892256
Scutellarein 6-xyloside,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC4OCC(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(O)C=C3O2)C=C1	4752.0	Semi standard non polar	33892256
Scutellarein 6-xyloside,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC4OCC(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)C=C1	4710.0	Semi standard non polar	33892256
Scutellarein 6-xyloside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1OC1OCC(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=C(O)C=C1)O2	4758.6	Semi standard non polar	33892256
Scutellarein 6-xyloside,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(OC4OCC(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)C=C1	4757.1	Semi standard non polar	33892256
Scutellarein 6-xyloside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1OC1OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)C=C(C1=CC=C(O)C=C1)O2	4735.8	Semi standard non polar	33892256
Scutellarein 6-xyloside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1OC1OCC(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=C(O)C=C1)O2	4720.6	Semi standard non polar	33892256
Scutellarein 6-xyloside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(O)C=C3O2)C=C1	4745.5	Semi standard non polar	33892256
Scutellarein 6-xyloside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=C(O)C=C3O2)C=C1	4781.3	Semi standard non polar	33892256
Scutellarein 6-xyloside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)C=C1	4761.5	Semi standard non polar	33892256
Scutellarein 6-xyloside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C(OC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4721.1	Semi standard non polar	33892256
Scutellarein 6-xyloside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C(OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4725.4	Semi standard non polar	33892256
Scutellarein 6-xyloside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4895.2	Semi standard non polar	33892256
Scutellarein 6-xyloside,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=C(OC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4821.6	Semi standard non polar	33892256
Scutellarein 6-xyloside,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC4OCC(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4894.0	Semi standard non polar	33892256
Scutellarein 6-xyloside,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC4OCC(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4853.0	Semi standard non polar	33892256
Scutellarein 6-xyloside,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(OC4OCC(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4877.6	Semi standard non polar	33892256
Scutellarein 6-xyloside,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1OC1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=C(O)C=C1)O2	4809.7	Semi standard non polar	33892256
Scutellarein 6-xyloside,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC4OCC(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)C=C1	4840.6	Semi standard non polar	33892256
Scutellarein 6-xyloside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4900.9	Semi standard non polar	33892256
Scutellarein 6-xyloside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4896.4	Semi standard non polar	33892256
Scutellarein 6-xyloside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1OC1OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)C=C(C1=CC=C(O)C=C1)O2	4832.5	Semi standard non polar	33892256
Scutellarein 6-xyloside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1OC1OCC(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=C(O)C=C1)O2	4842.8	Semi standard non polar	33892256
Scutellarein 6-xyloside,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1OC1OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=C(O)C=C1)O2	4828.6	Semi standard non polar	33892256
Scutellarein 6-xyloside,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=C(O)C=C3O2)C=C1	4866.1	Semi standard non polar	33892256
Scutellarein 6-xyloside,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)C=C1	4871.7	Semi standard non polar	33892256
Scutellarein 6-xyloside,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)C=C1	4887.7	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 6-xyloside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pbi-9136300000-eed083d60dfa98f20b4b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scutellarein 6-xyloside GC-MS (3 TMS) - 70eV, Positive	splash10-00xr-4600129000-44d814bb98a9e0ce5337	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scutellarein 6-xyloside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scutellarein 6-xyloside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scutellarein 6-xyloside GC-MS (TBDMS_4_15) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scutellarein 6-xyloside GC-MS ("Scutellarein 6-xyloside,4TBDMS,#15" TMS) - 70eV, Positive	Not Available	2021-10-14	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 6-xyloside 10V, Positive-QTOF	splash10-00kr-0190800000-7fe44b2c6f517da4b3b2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scutellarein 6-xyloside 20V, Positive-QTOF	splash10-000i-0190000000-4a67a35115e28faef584	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scutellarein 6-xyloside 40V, Positive-QTOF	splash10-014r-2490000000-11eca49ce250af7521d8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scutellarein 6-xyloside 10V, Negative-QTOF	splash10-014r-2063900000-50f5985801dd33bcb544	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scutellarein 6-xyloside 20V, Negative-QTOF	splash10-000i-1191000000-ef209b2f05eb98ddaf6e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scutellarein 6-xyloside 40V, Negative-QTOF	splash10-0006-5690000000-6741d921edf0aa1c9747	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scutellarein 6-xyloside 10V, Positive-QTOF	splash10-014i-0000900000-87e8193e02f5791868a0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scutellarein 6-xyloside 20V, Positive-QTOF	splash10-014i-0000900000-87e8193e02f5791868a0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scutellarein 6-xyloside 40V, Positive-QTOF	splash10-0gb9-0309500000-717893a42421e231c780	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scutellarein 6-xyloside 10V, Negative-QTOF	splash10-014i-0000900000-0e7d4e22f0633cd6c1ac	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scutellarein 6-xyloside 20V, Negative-QTOF	splash10-014i-0000900000-0d232f66bde4c0e973be	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scutellarein 6-xyloside 40V, Negative-QTOF	splash10-0a4i-0951200000-8c002c61b1fa64cc36a1	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016531

KNApSAcK ID

C00004217

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

74977835

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 6-xyloside (HMDB0037466)

MOL for HMDB0037466 (Scutellarein 6-xyloside)

3D MOL for HMDB0037466 (Scutellarein 6-xyloside)

3D SDF for HMDB0037466 (Scutellarein 6-xyloside)

3D-SDF for HMDB0037466 (Scutellarein 6-xyloside)

PDB for HMDB0037466 (Scutellarein 6-xyloside)

3D PDB for HMDB0037466 (Scutellarein 6-xyloside)

SMILES for HMDB0037466 (Scutellarein 6-xyloside)

INCHI for HMDB0037466 (Scutellarein 6-xyloside)

Structure for HMDB0037466 (Scutellarein 6-xyloside)

3D Structure for HMDB0037466 (Scutellarein 6-xyloside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra