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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:32:13 UTC

Update Date

2022-03-07 02:54:32 UTC

HMDB ID

HMDB0035526

Secondary Accession Numbers

HMDB35526

Metabolite Identification

Common Name

Glycyrrhizaisoflavone C

Description

Glycyrrhizaisoflavone C belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton. Glycyrrhizaisoflavone C has been detected, but not quantified in, several different foods, such as green tea, red tea, teas (Camellia sinensis), black tea, and herbs and spices. This could make glycyrrhizaisoflavone C a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Glycyrrhizaisoflavone C.

Structure

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


  Mrv0541 05061308322D          

 27 30  0  0  0  0            999 V2000
   -1.5269    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    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    3.3000    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
    2.1434    2.0625    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
    1.4289    2.4750    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
    6.4302    3.7125    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
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14 10  2  0  0  0  0
 15  9  2  0  0  0  0
 16  8  1  0  0  0  0
 16 12  2  0  0  0  0
 17  9  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20 13  1  0  0  0  0
 20 18  2  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21  7  1  0  0  0  0
 22 11  1  0  0  0  0
 23 15  1  0  0  0  0
 24 19  2  0  0  0  0
 25  3  1  0  0  0  0
 25 20  1  0  0  0  0
 26 10  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 27 21  1  0  0  0  0
M  END

HMDB0035526
     RDKit          3D
Glycyrrhizaisoflavone C
 47 50  0  0  0  0  0  0  0  0999 V2000
    0.4077    1.5972    1.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859    1.6058    0.5987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893    0.4179    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9494    0.0997    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4153   -1.0819   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530   -1.9695   -0.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103   -1.6337   -1.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690   -2.4743   -1.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559   -0.4478   -0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600   -0.1196   -0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911    0.5877   -1.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3456    0.9094   -2.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2610    0.5707   -1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5807    0.9257   -1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5770    0.5925   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9106    0.9639   -0.7614 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2704   -0.1147    0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9526   -0.4758    0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667   -0.1321   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6400   -0.4667    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814   -1.1058    1.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7364   -1.4411   -0.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6980   -0.4444    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9271    0.4206   -1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0137   -1.0367    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532    0.3785    1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564    1.0276    0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235    2.3275    2.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    0.5874    2.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786    1.8981    1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9269   -2.9032   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6347   -2.2015   -1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086    0.8631   -2.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8451    1.4794   -2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6349    0.7258   -0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0147   -0.3934    1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6841   -1.0330    1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4903    1.3076   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715    0.7191   -1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5244   -0.1660   -1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8165   -0.8723   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9540   -2.1402    0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3978   -0.6271    1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993    1.1815    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1069   -0.2693    2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9787    1.9926    0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503    1.2678    1.9267 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  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  5 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
  9  3  1  0
 20 10  1  0
 27  4  1  0
 19 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  8 32  1  0
 11 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 24 38  1  0
 24 39  1  0
 24 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
 27 46  1  0
 27 47  1  0
M  END


  Mrv0541 05061308322D          

 27 30  0  0  0  0            999 V2000
   -1.5269    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    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    3.3000    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
    2.1434    2.0625    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
    1.4289    2.4750    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
    6.4302    3.7125    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
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14 10  2  0  0  0  0
 15  9  2  0  0  0  0
 16  8  1  0  0  0  0
 16 12  2  0  0  0  0
 17  9  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20 13  1  0  0  0  0
 20 18  2  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21  7  1  0  0  0  0
 22 11  1  0  0  0  0
 23 15  1  0  0  0  0
 24 19  2  0  0  0  0
 25  3  1  0  0  0  0
 25 20  1  0  0  0  0
 26 10  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035526

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C(O)=CC2=C1CCC(C)(C)O2)C1=COC2=C(C=CC(O)=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O6/c1-21(2)7-6-13-17(27-21)9-15(23)18(20(13)25-3)14-10-26-16-8-11(22)4-5-12(16)19(14)24/h4-5,8-10,22-23H,6-7H2,1-3H3

> <INCHI_KEY>
IEJGJZLXEWWZHI-UHFFFAOYSA-N

> <FORMULA>
C21H20O6

> <MOLECULAR_WEIGHT>
368.3799

> <EXACT_MASS>
368.125988372

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.76746887551674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-3-(7-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
3.5967040443333325

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.079821779198426

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.466847761774364

> <JCHEM_PKA_STRONGEST_BASIC>
-4.513103740402236

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
99.59599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-3-(7-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035526
     RDKit          3D
Glycyrrhizaisoflavone C
 47 50  0  0  0  0  0  0  0  0999 V2000
    0.4077    1.5972    1.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859    1.6058    0.5987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893    0.4179    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9494    0.0997    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4153   -1.0819   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530   -1.9695   -0.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103   -1.6337   -1.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690   -2.4743   -1.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559   -0.4478   -0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600   -0.1196   -0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911    0.5877   -1.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3456    0.9094   -2.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2610    0.5707   -1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5807    0.9257   -1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5770    0.5925   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9106    0.9639   -0.7614 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2704   -0.1147    0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9526   -0.4758    0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667   -0.1321   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6400   -0.4667    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814   -1.1058    1.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7364   -1.4411   -0.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6980   -0.4444    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9271    0.4206   -1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0137   -1.0367    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532    0.3785    1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564    1.0276    0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235    2.3275    2.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    0.5874    2.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786    1.8981    1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9269   -2.9032   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6347   -2.2015   -1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086    0.8631   -2.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8451    1.4794   -2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6349    0.7258   -0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0147   -0.3934    1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6841   -1.0330    1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4903    1.3076   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715    0.7191   -1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5244   -0.1660   -1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8165   -0.8723   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9540   -2.1402    0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3978   -0.6271    1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993    1.1815    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1069   -0.2693    2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9787    1.9926    0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503    1.2678    1.9267 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  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  5 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
  9  3  1  0
 20 10  1  0
 27  4  1  0
 19 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  8 32  1  0
 11 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 24 38  1  0
 24 39  1  0
 24 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
 27 46  1  0
 27 47  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      -2.850   2.577   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.860   0.863   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   25                                                            
CONECT    4    5   11                                                       
CONECT    5    4   12                                                       
CONECT    6    7   13                                                       
CONECT    7    6   21                                                       
CONECT    8   11   16                                                       
CONECT    9   15   17                                                       
CONECT   10   14   26                                                       
CONECT   11    4    8   22                                                  
CONECT   12    5   16   19                                                  
CONECT   13    6   17   20                                                  
CONECT   14   10   18   19                                                  
CONECT   15    9   18   23                                                  
CONECT   16    8   12   26                                                  
CONECT   17    9   13   27                                                  
CONECT   18   14   15   20                                                  
CONECT   19   12   14   24                                                  
CONECT   20   13   18   25                                                  
CONECT   21    1    2    7   27                                             
CONECT   22   11                                                            
CONECT   23   15                                                            
CONECT   24   19                                                            
CONECT   25    3   20                                                       
CONECT   26   10   16                                                       
CONECT   27   17   21                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0035526
HETATM    1  C1  UNL     1       0.408   1.597   1.922  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.086   1.606   0.599  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.589   0.418   0.092  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.949   0.100   0.245  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.415  -1.082  -0.268  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.553  -1.969  -0.938  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.210  -1.634  -1.078  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.669  -2.474  -1.728  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.256  -0.448  -0.564  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.660  -0.120  -0.722  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.091   0.588  -1.841  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.346   0.909  -2.033  1.00  0.00           O  
HETATM   13  C10 UNL     1       4.261   0.571  -1.161  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.581   0.926  -1.392  1.00  0.00           C  
HETATM   15  C12 UNL     1       6.577   0.593  -0.506  1.00  0.00           C  
HETATM   16  O4  UNL     1       7.911   0.964  -0.761  1.00  0.00           O  
HETATM   17  C13 UNL     1       6.270  -0.115   0.650  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.953  -0.476   0.893  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.967  -0.132  -0.009  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.640  -0.467   0.184  1.00  0.00           C  
HETATM   21  O5  UNL     1       2.281  -1.106   1.204  1.00  0.00           O  
HETATM   22  O6  UNL     1      -3.736  -1.441  -0.145  1.00  0.00           O  
HETATM   23  C17 UNL     1      -4.698  -0.444   0.123  1.00  0.00           C  
HETATM   24  C18 UNL     1      -4.927   0.421  -1.097  1.00  0.00           C  
HETATM   25  C19 UNL     1      -6.014  -1.037   0.540  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.153   0.379   1.283  1.00  0.00           C  
HETATM   27  C21 UNL     1      -2.856   1.028   0.946  1.00  0.00           C  
HETATM   28  H1  UNL     1      -0.223   2.327   2.493  1.00  0.00           H  
HETATM   29  H2  UNL     1       0.358   0.587   2.378  1.00  0.00           H  
HETATM   30  H3  UNL     1       1.479   1.898   1.971  1.00  0.00           H  
HETATM   31  H4  UNL     1      -1.927  -2.903  -1.342  1.00  0.00           H  
HETATM   32  H5  UNL     1       1.635  -2.202  -1.813  1.00  0.00           H  
HETATM   33  H6  UNL     1       1.309   0.863  -2.561  1.00  0.00           H  
HETATM   34  H7  UNL     1       5.845   1.479  -2.290  1.00  0.00           H  
HETATM   35  H8  UNL     1       8.635   0.726  -0.124  1.00  0.00           H  
HETATM   36  H9  UNL     1       7.015  -0.393   1.365  1.00  0.00           H  
HETATM   37  H10 UNL     1       4.684  -1.033   1.795  1.00  0.00           H  
HETATM   38  H11 UNL     1      -5.490   1.308  -0.800  1.00  0.00           H  
HETATM   39  H12 UNL     1      -3.972   0.719  -1.581  1.00  0.00           H  
HETATM   40  H13 UNL     1      -5.524  -0.166  -1.808  1.00  0.00           H  
HETATM   41  H14 UNL     1      -6.816  -0.872  -0.234  1.00  0.00           H  
HETATM   42  H15 UNL     1      -5.954  -2.140   0.662  1.00  0.00           H  
HETATM   43  H16 UNL     1      -6.398  -0.627   1.478  1.00  0.00           H  
HETATM   44  H17 UNL     1      -4.899   1.181   1.473  1.00  0.00           H  
HETATM   45  H18 UNL     1      -4.107  -0.269   2.161  1.00  0.00           H  
HETATM   46  H19 UNL     1      -2.979   1.993   0.412  1.00  0.00           H  
HETATM   47  H20 UNL     1      -2.350   1.268   1.927  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   27
CONECT    5    6    6   22
CONECT    6    7   31
CONECT    7    8    9    9
CONECT    8   32
CONECT    9   10
CONECT   10   11   11   20
CONECT   11   12   33
CONECT   12   13
CONECT   13   14   14   19
CONECT   14   15   34
CONECT   15   16   17   17
CONECT   16   35
CONECT   17   18   36
CONECT   18   19   19   37
CONECT   19   20
CONECT   20   21   21
CONECT   22   23
CONECT   23   24   25   26
CONECT   24   38   39   40
CONECT   25   41   42   43
CONECT   26   27   44   45
CONECT   27   46   47
END

HMDB0035526
     RDKit          3D
Glycyrrhizaisoflavone C
 47 50  0  0  0  0  0  0  0  0999 V2000
    0.4077    1.5972    1.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859    1.6058    0.5987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893    0.4179    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9494    0.0997    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4153   -1.0819   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530   -1.9695   -0.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103   -1.6337   -1.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690   -2.4743   -1.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559   -0.4478   -0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600   -0.1196   -0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911    0.5877   -1.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3456    0.9094   -2.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2610    0.5707   -1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5807    0.9257   -1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5770    0.5925   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9106    0.9639   -0.7614 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2704   -0.1147    0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9526   -0.4758    0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667   -0.1321   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6400   -0.4667    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814   -1.1058    1.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7364   -1.4411   -0.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6980   -0.4444    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9271    0.4206   -1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0137   -1.0367    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532    0.3785    1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564    1.0276    0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235    2.3275    2.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    0.5874    2.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786    1.8981    1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9269   -2.9032   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6347   -2.2015   -1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086    0.8631   -2.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8451    1.4794   -2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6349    0.7258   -0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0147   -0.3934    1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6841   -1.0330    1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4903    1.3076   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715    0.7191   -1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5244   -0.1660   -1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8165   -0.8723   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9540   -2.1402    0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3978   -0.6271    1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993    1.1815    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1069   -0.2693    2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9787    1.9926    0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503    1.2678    1.9267 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  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  5 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
  9  3  1  0
 20 10  1  0
 27  4  1  0
 19 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  8 32  1  0
 11 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 24 38  1  0
 24 39  1  0
 24 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
 27 46  1  0
 27 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₆

Average Molecular Weight

368.3799

Monoisotopic Molecular Weight

368.125988372

IUPAC Name

7-hydroxy-3-(7-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-4H-chromen-4-one

Traditional Name

7-hydroxy-3-(7-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)chromen-4-one

CAS Registry Number

161014-35-3

SMILES

COC1=C(C(O)=CC2=C1CCC(C)(C)O2)C1=COC2=C(C=CC(O)=C2)C1=O

InChI Identifier

InChI=1S/C21H20O6/c1-21(2)7-6-13-17(27-21)9-15(23)18(20(13)25-3)14-10-26-16-8-11(22)4-5-12(16)19(14)24/h4-5,8-10,22-23H,6-7H2,1-3H3

InChI Key

IEJGJZLXEWWZHI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Pyranoisoflavonoids

Direct Parent

Pyranoisoflavonoids

Alternative Parents

Substituents

Pyranoisoflavonoid
Isoflavone
Hydroxyisoflavonoid
2,2-dimethyl-1-benzopyran
Chromone
Chromane
Benzopyran
1-benzopyran
Anisole
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Pyran
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0035526)
Cell membrane (HMDB: HMDB0035526)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035526)

Source

Exogenous

Exogenous (HMDB: HMDB0035526)

Food

Food (HMDB: HMDB0035526)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0035526)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035526)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	159 °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	0.017 g/L	ALOGPS
logP	4.21	ALOGPS
logP	3.6	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	6.47	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	99.6 m³·mol⁻¹	ChemAxon
Polarizability	38.77 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DarkChem	[M+H]+	188.756	31661259
DarkChem	[M-H]-	188.042	31661259
DeepCCS	[M+H]+	189.648	30932474
DeepCCS	[M-H]-	187.291	30932474
DeepCCS	[M-2H]-	221.268	30932474
DeepCCS	[M+Na]+	196.496	30932474
AllCCS	[M+H]+	188.6	32859911
AllCCS	[M+H-H2O]+	185.5	32859911
AllCCS	[M+NH4]+	191.5	32859911
AllCCS	[M+Na]+	192.3	32859911
AllCCS	[M-H]-	191.3	32859911
AllCCS	[M+Na-2H]-	191.0	32859911
AllCCS	[M+HCOO]-	190.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.14 minutes	32390414
Predicted by Siyang on May 30, 2022	13.5613 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.13 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2180.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	259.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	190.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	174.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	209.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	759.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	670.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	171.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1093.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	460.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1609.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	459.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	403.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	286.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	302.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	11.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glycyrrhizaisoflavone C	COC1=C(C(O)=CC2=C1CCC(C)(C)O2)C1=COC2=C(C=CC(O)=C2)C1=O	4201.4	Standard polar	33892256
Glycyrrhizaisoflavone C	COC1=C(C(O)=CC2=C1CCC(C)(C)O2)C1=COC2=C(C=CC(O)=C2)C1=O	3188.1	Standard non polar	33892256
Glycyrrhizaisoflavone C	COC1=C(C(O)=CC2=C1CCC(C)(C)O2)C1=COC2=C(C=CC(O)=C2)C1=O	3497.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glycyrrhizaisoflavone C,1TMS,isomer #1	COC1=C2CCC(C)(C)OC2=CC(O[Si](C)(C)C)=C1C1=COC2=CC(O)=CC=C2C1=O	3157.9	Semi standard non polar	33892256
Glycyrrhizaisoflavone C,1TMS,isomer #2	COC1=C2CCC(C)(C)OC2=CC(O)=C1C1=COC2=CC(O[Si](C)(C)C)=CC=C2C1=O	3134.6	Semi standard non polar	33892256
Glycyrrhizaisoflavone C,2TMS,isomer #1	COC1=C2CCC(C)(C)OC2=CC(O[Si](C)(C)C)=C1C1=COC2=CC(O[Si](C)(C)C)=CC=C2C1=O	3082.4	Semi standard non polar	33892256
Glycyrrhizaisoflavone C,1TBDMS,isomer #1	COC1=C2CCC(C)(C)OC2=CC(O[Si](C)(C)C(C)(C)C)=C1C1=COC2=CC(O)=CC=C2C1=O	3383.3	Semi standard non polar	33892256
Glycyrrhizaisoflavone C,1TBDMS,isomer #2	COC1=C2CCC(C)(C)OC2=CC(O)=C1C1=COC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C2C1=O	3359.4	Semi standard non polar	33892256
Glycyrrhizaisoflavone C,2TBDMS,isomer #1	COC1=C2CCC(C)(C)OC2=CC(O[Si](C)(C)C(C)(C)C)=C1C1=COC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C2C1=O	3469.7	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 - Glycyrrhizaisoflavone C GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f79-0009000000-437ac517c713ea95bc83	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyrrhizaisoflavone C GC-MS (2 TMS) - 70eV, Positive	splash10-0002-1112900000-c59f883f35a66364303b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyrrhizaisoflavone C GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyrrhizaisoflavone C 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 - Glycyrrhizaisoflavone C 10V, Positive-QTOF	splash10-014i-0009000000-6526d4382bf6f86e8d05	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaisoflavone C 20V, Positive-QTOF	splash10-03di-0009000000-b8d45b76f334f0b632c6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaisoflavone C 40V, Positive-QTOF	splash10-02t9-7689000000-36ae8898437f4234036f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaisoflavone C 10V, Negative-QTOF	splash10-014i-0009000000-309e6a8fd290fbf89597	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaisoflavone C 20V, Negative-QTOF	splash10-03xr-0209000000-09115a9958e26c484690	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaisoflavone C 40V, Negative-QTOF	splash10-03dr-1931000000-370450b7195e4c1fee4a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaisoflavone C 10V, Negative-QTOF	splash10-014i-0009000000-53fb202c32e20191eab9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaisoflavone C 20V, Negative-QTOF	splash10-016r-0009000000-fba239e1f16c899b0f72	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaisoflavone C 40V, Negative-QTOF	splash10-0c2j-1239000000-1aea0720dd5918900def	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaisoflavone C 10V, Positive-QTOF	splash10-014i-0009000000-c82ef03305a7d347ebd0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaisoflavone C 20V, Positive-QTOF	splash10-014i-0009000000-fa2e4878069e5f1fc758	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaisoflavone C 40V, Positive-QTOF	splash10-02du-0149000000-182cf15ac50f64949db0	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB014218

KNApSAcK ID

Not Available

Chemspider ID

8770552

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10595178

PDB ID

Not Available

ChEBI ID

175726

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.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Glycyrrhizaisoflavone C → 3,4,5-trihydroxy-6-{[3-(7-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid	details
Glycyrrhizaisoflavone C → 3,4,5-trihydroxy-6-{[6-(7-hydroxy-4-oxo-4H-chromen-3-yl)-5-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid	details

Showing metabocard for Glycyrrhizaisoflavone C (HMDB0035526)

MOL for HMDB0035526 (Glycyrrhizaisoflavone C)

3D MOL for HMDB0035526 (Glycyrrhizaisoflavone C)

3D SDF for HMDB0035526 (Glycyrrhizaisoflavone C)

3D-SDF for HMDB0035526 (Glycyrrhizaisoflavone C)

PDB for HMDB0035526 (Glycyrrhizaisoflavone C)

3D PDB for HMDB0035526 (Glycyrrhizaisoflavone C)

SMILES for HMDB0035526 (Glycyrrhizaisoflavone C)

INCHI for HMDB0035526 (Glycyrrhizaisoflavone C)

Structure for HMDB0035526 (Glycyrrhizaisoflavone C)

3D Structure for HMDB0035526 (Glycyrrhizaisoflavone C)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions