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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:04:06 UTC

Update Date

2022-03-07 02:56:37 UTC

HMDB ID

HMDB0040512

Secondary Accession Numbers

HMDB40512

Metabolite Identification

Common Name

4',5,6-Trimethylscutellarein 7-glucoside

Description

4',5,6-Trimethylscutellarein 7-glucoside belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. 4',5,6-Trimethylscutellarein 7-glucoside has been detected, but not quantified in, fruits. This could make 4',5,6-trimethylscutellarein 7-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4',5,6-Trimethylscutellarein 7-glucoside.

Structure

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


  Mrv0541 05061311542D          

 35 38  0  0  0  0            999 V2000
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.7158    2.4750    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
    5.0013    2.0625    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  8  2  0  0  0  0
 14 11  1  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 16  2  0  0  0  0
 23 18  2  0  0  0  0
 23 22  1  0  0  0  0
 24 21  1  0  0  0  0
 25 10  1  0  0  0  0
 26 13  2  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30  1  1  0  0  0  0
 30 12  1  0  0  0  0
 31  2  1  0  0  0  0
 31 22  1  0  0  0  0
 32  3  1  0  0  0  0
 32 23  1  0  0  0  0
 33 14  1  0  0  0  0
 33 15  1  0  0  0  0
 34 16  1  0  0  0  0
 34 24  1  0  0  0  0
 35 17  1  0  0  0  0
 35 24  1  0  0  0  0
M  END

HMDB0040512
     RDKit          3D
4',5,6-Trimethylscutellarein 7-glucoside
 61 64  0  0  0  0  0  0  0  0999 V2000
    9.1610    2.3875    1.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8359    2.8536    1.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7582    2.0696    1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9426    0.8020    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8578    0.0615    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5700    0.5276    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015   -0.2489   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5265   -1.5232   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521   -2.2670   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607   -3.4317   -1.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921   -1.6951   -0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   -2.3978   -1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919   -3.6647   -1.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510   -4.8700   -1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733   -1.7804   -1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372   -2.5302   -1.6094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784   -3.4915   -0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049   -0.5168   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548    0.1586   -0.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7407   -0.0729   -0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273    0.9699   -1.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6128    2.1123   -1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508    3.0712   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6829    2.5649    0.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6428    1.8499   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0571    2.9993    0.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1512    0.8166    0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1534    0.4771    1.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6172   -0.4073    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7311   -1.1273   -0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237    0.1800   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1046   -0.4186   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969    0.2440    0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838    1.8158    0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742    2.5560    1.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3787    2.0270    0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8337    3.2254    1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3568    1.5797    2.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9473    0.4021    0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819   -0.9221   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5067   -1.9793   -0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097   -5.3869   -1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356   -5.6034   -1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873   -4.6957   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872   -3.5932    0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136   -4.4553   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8688   -3.0865   -0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8217   -0.9691   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1973    2.6906   -1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9900    4.0028   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9862    3.4475   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018    3.3208    0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5378    1.4264   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0012    3.7365    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3210    1.2695    1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0027    0.4161    1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0440   -1.0620    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9498   -0.7574   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913    1.1677    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3768    2.1817    0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3302    3.5430    1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  1  0
 31 32  2  0
 32 33  1  0
  6 34  1  0
 34 35  2  0
 35  3  1  0
 33  7  1  0
 32 11  1  0
 29 20  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  5 40  1  0
  8 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 31 59  1  0
 34 60  1  0
 35 61  1  0
M  END


  Mrv0541 05061311542D          

 35 38  0  0  0  0            999 V2000
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.7158    2.4750    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
    5.0013    2.0625    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  8  2  0  0  0  0
 14 11  1  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 16  2  0  0  0  0
 23 18  2  0  0  0  0
 23 22  1  0  0  0  0
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 25 10  1  0  0  0  0
 26 13  2  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30  1  1  0  0  0  0
 30 12  1  0  0  0  0
 31  2  1  0  0  0  0
 31 22  1  0  0  0  0
 32  3  1  0  0  0  0
 32 23  1  0  0  0  0
 33 14  1  0  0  0  0
 33 15  1  0  0  0  0
 34 16  1  0  0  0  0
 34 24  1  0  0  0  0
 35 17  1  0  0  0  0
 35 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040512

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C24H26O11/c1-30-12-6-4-11(5-7-12)14-8-13(26)18-15(33-14)9-16(22(31-2)23(18)32-3)34-24-21(29)20(28)19(27)17(10-25)35-24/h4-9,17,19-21,24-25,27-29H,10H2,1-3H3

> <INCHI_KEY>
GCAYMASOWMSYII-UHFFFAOYSA-N

> <FORMULA>
C24H26O11

> <MOLECULAR_WEIGHT>
490.4566

> <EXACT_MASS>
490.147511674

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
49.38938089721589

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
-0.07726211333333416

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.193482821560199

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.199720964101804

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549818025

> <JCHEM_POLAR_SURFACE_AREA>
153.37

> <JCHEM_REFRACTIVITY>
120.48609999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6-dimethoxy-2-(4-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040512
     RDKit          3D
4',5,6-Trimethylscutellarein 7-glucoside
 61 64  0  0  0  0  0  0  0  0999 V2000
    9.1610    2.3875    1.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8359    2.8536    1.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7582    2.0696    1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9426    0.8020    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8578    0.0615    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5700    0.5276    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015   -0.2489   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5265   -1.5232   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521   -2.2670   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607   -3.4317   -1.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921   -1.6951   -0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   -2.3978   -1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919   -3.6647   -1.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510   -4.8700   -1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733   -1.7804   -1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372   -2.5302   -1.6094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784   -3.4915   -0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049   -0.5168   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548    0.1586   -0.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7407   -0.0729   -0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273    0.9699   -1.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6128    2.1123   -1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508    3.0712   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6829    2.5649    0.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6428    1.8499   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0571    2.9993    0.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1512    0.8166    0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1534    0.4771    1.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6172   -0.4073    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7311   -1.1273   -0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237    0.1800   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1046   -0.4186   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969    0.2440    0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838    1.8158    0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742    2.5560    1.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3787    2.0270    0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8337    3.2254    1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3568    1.5797    2.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9473    0.4021    0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819   -0.9221   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5067   -1.9793   -0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097   -5.3869   -1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356   -5.6034   -1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873   -4.6957   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872   -3.5932    0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136   -4.4553   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8688   -3.0865   -0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8217   -0.9691   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1973    2.6906   -1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9900    4.0028   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9862    3.4475   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018    3.3208    0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5378    1.4264   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0012    3.7365    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3210    1.2695    1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0027    0.4161    1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0440   -1.0620    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9498   -0.7574   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913    1.1677    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3768    2.1817    0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3302    3.5430    1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  1  0
 31 32  2  0
 32 33  1  0
  6 34  1  0
 34 35  2  0
 35  3  1  0
 33  7  1  0
 32 11  1  0
 29 20  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  5 40  1  0
  8 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 31 59  1  0
 34 60  1  0
 35 61  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      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
CONECT    1   30                                                            
CONECT    2   31                                                            
CONECT    3   32                                                            
CONECT    4    6   11                                                       
CONECT    5    7   11                                                       
CONECT    6    4   12                                                       
CONECT    7    5   12                                                       
CONECT    8   13   14                                                       
CONECT    9   15   16                                                       
CONECT   10   17   25                                                       
CONECT   11    4    5   14                                                  
CONECT   12    6    7   30                                                  
CONECT   13    8   18   26                                                  
CONECT   14    8   11   33                                                  
CONECT   15    9   18   33                                                  
CONECT   16    9   22   34                                                  
CONECT   17   10   19   35                                                  
CONECT   18   13   15   23                                                  
CONECT   19   17   20   27                                                  
CONECT   20   19   21   28                                                  
CONECT   21   20   24   29                                                  
CONECT   22   16   23   31                                                  
CONECT   23   18   22   32                                                  
CONECT   24   21   34   35                                                  
CONECT   25   10                                                            
CONECT   26   13                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29   21                                                            
CONECT   30    1   12                                                       
CONECT   31    2   22                                                       
CONECT   32    3   23                                                       
CONECT   33   14   15                                                       
CONECT   34   16   24                                                       
CONECT   35   17   24                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0040512
HETATM    1  C1  UNL     1       9.161   2.387   1.663  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.836   2.854   1.704  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.758   2.070   1.262  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.943   0.802   0.766  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.858   0.062   0.341  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.570   0.528   0.386  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.401  -0.249  -0.060  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.527  -1.523  -0.560  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.452  -2.267  -0.982  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.561  -3.432  -1.440  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.192  -1.695  -0.894  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.068  -2.398  -1.303  1.00  0.00           C  
HETATM   13  O3  UNL     1       0.192  -3.665  -1.798  1.00  0.00           O  
HETATM   14  C11 UNL     1       0.151  -4.870  -1.104  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.173  -1.780  -1.194  1.00  0.00           C  
HETATM   16  O4  UNL     1      -2.237  -2.530  -1.609  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.878  -3.492  -0.775  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.305  -0.517  -0.703  1.00  0.00           C  
HETATM   19  O5  UNL     1      -2.455   0.159  -0.565  1.00  0.00           O  
HETATM   20  C15 UNL     1      -3.741  -0.073  -0.898  1.00  0.00           C  
HETATM   21  O6  UNL     1      -4.227   0.970  -1.660  1.00  0.00           O  
HETATM   22  C16 UNL     1      -4.613   2.112  -1.079  1.00  0.00           C  
HETATM   23  C17 UNL     1      -3.551   3.071  -0.631  1.00  0.00           C  
HETATM   24  O7  UNL     1      -2.683   2.565   0.325  1.00  0.00           O  
HETATM   25  C18 UNL     1      -5.643   1.850  -0.004  1.00  0.00           C  
HETATM   26  O8  UNL     1      -6.057   2.999   0.658  1.00  0.00           O  
HETATM   27  C19 UNL     1      -5.151   0.817   0.978  1.00  0.00           C  
HETATM   28  O9  UNL     1      -6.153   0.477   1.878  1.00  0.00           O  
HETATM   29  C20 UNL     1      -4.617  -0.407   0.285  1.00  0.00           C  
HETATM   30  O10 UNL     1      -5.731  -1.127  -0.143  1.00  0.00           O  
HETATM   31  C21 UNL     1      -0.124   0.180  -0.288  1.00  0.00           C  
HETATM   32  C22 UNL     1       1.105  -0.419  -0.389  1.00  0.00           C  
HETATM   33  O11 UNL     1       2.197   0.244   0.002  1.00  0.00           O  
HETATM   34  C23 UNL     1       4.384   1.816   0.890  1.00  0.00           C  
HETATM   35  C24 UNL     1       5.474   2.556   1.315  1.00  0.00           C  
HETATM   36  H1  UNL     1       9.379   2.027   0.638  1.00  0.00           H  
HETATM   37  H2  UNL     1       9.834   3.225   1.902  1.00  0.00           H  
HETATM   38  H3  UNL     1       9.357   1.580   2.394  1.00  0.00           H  
HETATM   39  H4  UNL     1       7.947   0.402   0.715  1.00  0.00           H  
HETATM   40  H5  UNL     1       6.082  -0.922  -0.034  1.00  0.00           H  
HETATM   41  H6  UNL     1       4.507  -1.979  -0.634  1.00  0.00           H  
HETATM   42  H7  UNL     1      -0.810  -5.387  -1.404  1.00  0.00           H  
HETATM   43  H8  UNL     1       0.936  -5.603  -1.362  1.00  0.00           H  
HETATM   44  H9  UNL     1       0.087  -4.696  -0.021  1.00  0.00           H  
HETATM   45  H10 UNL     1      -2.287  -3.593   0.157  1.00  0.00           H  
HETATM   46  H11 UNL     1      -3.014  -4.455  -1.310  1.00  0.00           H  
HETATM   47  H12 UNL     1      -3.869  -3.087  -0.510  1.00  0.00           H  
HETATM   48  H13 UNL     1      -3.822  -0.969  -1.581  1.00  0.00           H  
HETATM   49  H14 UNL     1      -5.197   2.691  -1.873  1.00  0.00           H  
HETATM   50  H15 UNL     1      -3.990   4.003  -0.198  1.00  0.00           H  
HETATM   51  H16 UNL     1      -2.986   3.447  -1.533  1.00  0.00           H  
HETATM   52  H17 UNL     1      -2.302   3.321   0.834  1.00  0.00           H  
HETATM   53  H18 UNL     1      -6.538   1.426  -0.506  1.00  0.00           H  
HETATM   54  H19 UNL     1      -6.001   3.737   0.008  1.00  0.00           H  
HETATM   55  H20 UNL     1      -4.321   1.270   1.553  1.00  0.00           H  
HETATM   56  H21 UNL     1      -7.003   0.416   1.365  1.00  0.00           H  
HETATM   57  H22 UNL     1      -4.044  -1.062   0.963  1.00  0.00           H  
HETATM   58  H23 UNL     1      -5.950  -0.757  -1.055  1.00  0.00           H  
HETATM   59  H24 UNL     1      -0.191   1.168   0.102  1.00  0.00           H  
HETATM   60  H25 UNL     1       3.377   2.182   0.925  1.00  0.00           H  
HETATM   61  H26 UNL     1       5.330   3.543   1.701  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4    4   35
CONECT    4    5   39
CONECT    5    6    6   40
CONECT    6    7   34
CONECT    7    8    8   33
CONECT    8    9   41
CONECT    9   10   10   11
CONECT   11   12   12   32
CONECT   12   13   15
CONECT   13   14
CONECT   14   42   43   44
CONECT   15   16   18   18
CONECT   16   17
CONECT   17   45   46   47
CONECT   18   19   31
CONECT   19   20
CONECT   20   21   29   48
CONECT   21   22
CONECT   22   23   25   49
CONECT   23   24   50   51
CONECT   24   52
CONECT   25   26   27   53
CONECT   26   54
CONECT   27   28   29   55
CONECT   28   56
CONECT   29   30   57
CONECT   30   58
CONECT   31   32   32   59
CONECT   32   33
CONECT   34   35   35   60
CONECT   35   61
END

HMDB0040512
     RDKit          3D
4',5,6-Trimethylscutellarein 7-glucoside
 61 64  0  0  0  0  0  0  0  0999 V2000
    9.1610    2.3875    1.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8359    2.8536    1.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7582    2.0696    1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9426    0.8020    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8578    0.0615    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5700    0.5276    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015   -0.2489   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5265   -1.5232   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521   -2.2670   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607   -3.4317   -1.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921   -1.6951   -0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   -2.3978   -1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919   -3.6647   -1.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510   -4.8700   -1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733   -1.7804   -1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372   -2.5302   -1.6094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784   -3.4915   -0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049   -0.5168   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548    0.1586   -0.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7407   -0.0729   -0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273    0.9699   -1.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6128    2.1123   -1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508    3.0712   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6829    2.5649    0.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6428    1.8499   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0571    2.9993    0.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1512    0.8166    0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1534    0.4771    1.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6172   -0.4073    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7311   -1.1273   -0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237    0.1800   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1046   -0.4186   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969    0.2440    0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838    1.8158    0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742    2.5560    1.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3787    2.0270    0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8337    3.2254    1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3568    1.5797    2.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9473    0.4021    0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819   -0.9221   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5067   -1.9793   -0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097   -5.3869   -1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356   -5.6034   -1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873   -4.6957   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872   -3.5932    0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136   -4.4553   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8688   -3.0865   -0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8217   -0.9691   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1973    2.6906   -1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9900    4.0028   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9862    3.4475   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018    3.3208    0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5378    1.4264   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0012    3.7365    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3210    1.2695    1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0027    0.4161    1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0440   -1.0620    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9498   -0.7574   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913    1.1677    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3768    2.1817    0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3302    3.5430    1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  1  0
 31 32  2  0
 32 33  1  0
  6 34  1  0
 34 35  2  0
 35  3  1  0
 33  7  1  0
 32 11  1  0
 29 20  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  5 40  1  0
  8 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 31 59  1  0
 34 60  1  0
 35 61  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₂₆O₁₁

Average Molecular Weight

490.4566

Monoisotopic Molecular Weight

490.147511674

IUPAC Name

5,6-dimethoxy-2-(4-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

5,6-dimethoxy-2-(4-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

17680-85-2

SMILES

COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1

InChI Identifier

InChI=1S/C24H26O11/c1-30-12-6-4-11(5-7-12)14-8-13(26)18-15(33-14)9-16(22(31-2)23(18)32-3)34-24-21(29)20(28)19(27)17(10-25)35-24/h4-9,17,19-21,24-25,27-29H,10H2,1-3H3

InChI Key

GCAYMASOWMSYII-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Anisole
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Oxane
Monosaccharide
Vinylogous acid
Secondary alcohol
Ketone
Acetal
Oxacycle
Ether
Organoheterocyclic compound
Polyol
Alcohol
Organic oxygen compound
Organic oxide
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040512)
Cytoplasm (HMDB: HMDB0040512)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040512)

Source

Exogenous

Food

Food (HMDB: HMDB0040512)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0040512)

Not Available

Nutrient (HMDB: HMDB0040512)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	172 - 175 °C	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	0.44 g/L	ALOGPS
logP	0.75	ALOGPS
logP	-0.077	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	153.37 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	120.49 m³·mol⁻¹	ChemAxon
Polarizability	49.39 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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]+	214.705	31661259
DarkChem	[M-H]-	210.87	31661259
DeepCCS	[M+H]+	210.001	30932474
DeepCCS	[M-H]-	207.606	30932474
DeepCCS	[M-2H]-	240.489	30932474
DeepCCS	[M+Na]+	215.914	30932474
AllCCS	[M+H]+	214.8	32859911
AllCCS	[M+H-H2O]+	212.7	32859911
AllCCS	[M+NH4]+	216.8	32859911
AllCCS	[M+Na]+	217.3	32859911
AllCCS	[M-H]-	212.6	32859911
AllCCS	[M+Na-2H]-	213.7	32859911
AllCCS	[M+HCOO]-	215.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4',5,6-Trimethylscutellarein 7-glucoside	COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1	5070.2	Standard polar	33892256
4',5,6-Trimethylscutellarein 7-glucoside	COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1	4223.2	Standard non polar	33892256
4',5,6-Trimethylscutellarein 7-glucoside	COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1	4605.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4',5,6-Trimethylscutellarein 7-glucoside,1TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(OC)C(OC)=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)C=C1	4326.7	Semi standard non polar	33892256
4',5,6-Trimethylscutellarein 7-glucoside,1TMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(OC)C(OC)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	4300.8	Semi standard non polar	33892256
4',5,6-Trimethylscutellarein 7-glucoside,1TMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(OC)C(OC)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4314.2	Semi standard non polar	33892256
4',5,6-Trimethylscutellarein 7-glucoside,1TMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(OC)C(OC)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4299.1	Semi standard non polar	33892256
4',5,6-Trimethylscutellarein 7-glucoside,2TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(OC)C(OC)=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	4154.7	Semi standard non polar	33892256
4',5,6-Trimethylscutellarein 7-glucoside,2TMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(OC)C(OC)=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4169.3	Semi standard non polar	33892256
4',5,6-Trimethylscutellarein 7-glucoside,2TMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(OC)C(OC)=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4158.7	Semi standard non polar	33892256
4',5,6-Trimethylscutellarein 7-glucoside,2TMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(OC)C(OC)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4130.5	Semi standard non polar	33892256
4',5,6-Trimethylscutellarein 7-glucoside,2TMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(OC)C(OC)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4141.9	Semi standard non polar	33892256
4',5,6-Trimethylscutellarein 7-glucoside,2TMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(OC)C(OC)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4151.4	Semi standard non polar	33892256
4',5,6-Trimethylscutellarein 7-glucoside,3TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(OC)C(OC)=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4056.8	Semi standard non polar	33892256
4',5,6-Trimethylscutellarein 7-glucoside,3TMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(OC)C(OC)=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4072.7	Semi standard non polar	33892256
4',5,6-Trimethylscutellarein 7-glucoside,3TMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(OC)C(OC)=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4061.1	Semi standard non polar	33892256
4',5,6-Trimethylscutellarein 7-glucoside,3TMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(OC)C(OC)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4061.3	Semi standard non polar	33892256
4',5,6-Trimethylscutellarein 7-glucoside,4TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(OC)C(OC)=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4020.6	Semi standard non polar	33892256
4',5,6-Trimethylscutellarein 7-glucoside,1TBDMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(OC)C(OC)=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)C=C1	4547.0	Semi standard non polar	33892256
4',5,6-Trimethylscutellarein 7-glucoside,1TBDMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(OC)C(OC)=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1	4587.0	Semi standard non polar	33892256
4',5,6-Trimethylscutellarein 7-glucoside,1TBDMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(OC)C(OC)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	4592.7	Semi standard non polar	33892256
4',5,6-Trimethylscutellarein 7-glucoside,1TBDMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(OC)C(OC)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4577.2	Semi standard non polar	33892256
4',5,6-Trimethylscutellarein 7-glucoside,2TBDMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(OC)C(OC)=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1	4664.4	Semi standard non polar	33892256
4',5,6-Trimethylscutellarein 7-glucoside,2TBDMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(OC)C(OC)=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	4677.5	Semi standard non polar	33892256
4',5,6-Trimethylscutellarein 7-glucoside,2TBDMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(OC)C(OC)=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4657.6	Semi standard non polar	33892256
4',5,6-Trimethylscutellarein 7-glucoside,2TBDMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(OC)C(OC)=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	4682.8	Semi standard non polar	33892256
4',5,6-Trimethylscutellarein 7-glucoside,2TBDMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(OC)C(OC)=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4690.0	Semi standard non polar	33892256
4',5,6-Trimethylscutellarein 7-glucoside,2TBDMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(OC)C(OC)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4696.2	Semi standard non polar	33892256
4',5,6-Trimethylscutellarein 7-glucoside,3TBDMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(OC)C(OC)=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	4784.2	Semi standard non polar	33892256
4',5,6-Trimethylscutellarein 7-glucoside,3TBDMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(OC)C(OC)=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4795.0	Semi standard non polar	33892256
4',5,6-Trimethylscutellarein 7-glucoside,3TBDMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(OC)C(OC)=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4780.1	Semi standard non polar	33892256
4',5,6-Trimethylscutellarein 7-glucoside,3TBDMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(OC)C(OC)=C(OC4OC(CO)C(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=C3O2)C=C1	4780.0	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 - 4',5,6-Trimethylscutellarein 7-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-9303700000-f25718d4f0c9bd115b8a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',5,6-Trimethylscutellarein 7-glucoside GC-MS (2 TMS) - 70eV, Positive	splash10-06fr-5443039000-7aed76a02841c8ecc2f4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',5,6-Trimethylscutellarein 7-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 4',5,6-Trimethylscutellarein 7-glucoside 10V, Positive-QTOF	splash10-0203-0009700000-f4ddfab38a22a881905c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',5,6-Trimethylscutellarein 7-glucoside 20V, Positive-QTOF	splash10-01t9-0109000000-c437535a632e0f070669	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',5,6-Trimethylscutellarein 7-glucoside 40V, Positive-QTOF	splash10-03fr-2469000000-364022ff551a678fa301	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',5,6-Trimethylscutellarein 7-glucoside 10V, Negative-QTOF	splash10-002r-1205900000-bad9e951c87b6bd792d2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',5,6-Trimethylscutellarein 7-glucoside 20V, Negative-QTOF	splash10-01t9-1109300000-df31ddff0b33e11b1913	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',5,6-Trimethylscutellarein 7-glucoside 40V, Negative-QTOF	splash10-03fr-3249000000-f6f874bdabe06b950efe	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',5,6-Trimethylscutellarein 7-glucoside 10V, Negative-QTOF	splash10-000i-0000900000-17ff811044a5a7c5a88e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',5,6-Trimethylscutellarein 7-glucoside 20V, Negative-QTOF	splash10-00di-0000900000-82bd97dfbca5a770a7c8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',5,6-Trimethylscutellarein 7-glucoside 40V, Negative-QTOF	splash10-01p9-0041900000-e1642d3ecb8f641aba38	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',5,6-Trimethylscutellarein 7-glucoside 10V, Positive-QTOF	splash10-0006-0000900000-518f99accdb752528084	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',5,6-Trimethylscutellarein 7-glucoside 20V, Positive-QTOF	splash10-0006-0000900000-ba421753c8be881dc846	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',5,6-Trimethylscutellarein 7-glucoside 40V, Positive-QTOF	splash10-0002-0001900000-7fa2ddc8df0b365f8561	2021-09-25	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

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

FDB020278

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752841

PDB ID

Not Available

ChEBI ID

169832

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 4',5,6-Trimethylscutellarein 7-glucoside (HMDB0040512)

MOL for HMDB0040512 (4',5,6-Trimethylscutellarein 7-glucoside)

3D MOL for HMDB0040512 (4',5,6-Trimethylscutellarein 7-glucoside)

3D SDF for HMDB0040512 (4',5,6-Trimethylscutellarein 7-glucoside)

3D-SDF for HMDB0040512 (4',5,6-Trimethylscutellarein 7-glucoside)

PDB for HMDB0040512 (4',5,6-Trimethylscutellarein 7-glucoside)

3D PDB for HMDB0040512 (4',5,6-Trimethylscutellarein 7-glucoside)

SMILES for HMDB0040512 (4',5,6-Trimethylscutellarein 7-glucoside)

INCHI for HMDB0040512 (4',5,6-Trimethylscutellarein 7-glucoside)

Structure for HMDB0040512 (4',5,6-Trimethylscutellarein 7-glucoside)

3D Structure for HMDB0040512 (4',5,6-Trimethylscutellarein 7-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra