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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:42:42 UTC

Update Date

2022-03-07 02:54:57 UTC

HMDB ID

HMDB0036555

Secondary Accession Numbers

HMDB36555

Metabolite Identification

Common Name

Glycyrrhizaisoflavone A

Description

Glycyrrhizaisoflavone A 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 A has been detected, but not quantified in, root vegetables. This could make glycyrrhizaisoflavone a a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Glycyrrhizaisoflavone A.

Structure

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


  Mrv0541 05061309112D          

 27 30  0  0  0  0            999 V2000
    3.6704   -2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -3.2502    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
    0.0000   -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
   -2.1434    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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 14  4  2  0  0  0  0
 15  7  2  0  0  0  0
 16  5  1  0  0  0  0
 17 13  2  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  2  0  0  0  0
 19 14  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 16  1  0  0  0  0
 21 11  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 16  1  0  0  0  0
 25 18  2  0  0  0  0
 26  8  1  0  0  0  0
 26 15  1  0  0  0  0
 27 19  1  0  0  0  0
 27 20  1  0  0  0  0
M  END

HMDB0036555
     RDKit          3D
Glycyrrhizaisoflavone A
 45 48  0  0  0  0  0  0  0  0999 V2000
    5.7375    1.4525    0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467    0.6663    0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8728   -0.6202   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    1.3812   -0.3105 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190    0.9997   -0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685    1.2003   -1.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361    1.7940   -2.7679 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3427    0.7861   -1.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3231    0.1962   -0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7133   -0.2158   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200   -0.8922   -2.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3535   -1.2898   -2.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891   -1.0530   -1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5983   -1.4650   -1.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6046   -1.2367   -0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9064   -1.6621   -0.8665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2496   -0.5579    0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9570   -0.1352    0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5877    0.5380    1.8906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9528   -0.3807   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601    0.0515    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376    0.6606    1.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753    0.0198    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909    0.4140    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585    0.1873    1.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298    0.2947    1.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738   -0.9263    2.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4977    0.7233    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5672    2.2262    1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1257    1.8691   -0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8036   -0.9544    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0261   -0.4417   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0965   -1.3742    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8124    1.9150   -3.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1692    0.9405   -2.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872   -1.1112   -2.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8410   -1.9868   -2.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2606   -2.5649   -0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9945   -0.3552    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2372    0.7660    2.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800   -0.4463    1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240    0.9594    2.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136   -0.7906    2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    1.0499    2.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6874   -1.5053    2.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  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  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
  9 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26  2  1  0
 24  5  1  0
 21 10  1  0
 20 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  7 34  1  0
  8 35  1  0
 11 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 23 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 27 45  1  0
M  END


  Mrv0541 05061309112D          

 27 30  0  0  0  0            999 V2000
    3.6704   -2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -3.2502    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
    0.0000   -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
   -2.1434    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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 14  4  2  0  0  0  0
 15  7  2  0  0  0  0
 16  5  1  0  0  0  0
 17 13  2  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  2  0  0  0  0
 19 14  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 16  1  0  0  0  0
 21 11  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 16  1  0  0  0  0
 25 18  2  0  0  0  0
 26  8  1  0  0  0  0
 26 15  1  0  0  0  0
 27 19  1  0  0  0  0
 27 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036555

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)OC2=C(CC1O)C=C(C=C2O)C1=COC2=CC(O)=CC(O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O7/c1-20(2)16(24)5-10-3-9(4-14(23)19(10)27-20)12-8-26-15-7-11(21)6-13(22)17(15)18(12)25/h3-4,6-8,16,21-24H,5H2,1-2H3

> <INCHI_KEY>
ZCVDLJXIVVGRBZ-UHFFFAOYSA-N

> <FORMULA>
C20H18O7

> <MOLECULAR_WEIGHT>
370.3527

> <EXACT_MASS>
370.10525293

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
37.948501756026275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3,8-dihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-5,7-dihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.0259063813333333

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.956603909185748

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.60688616549831

> <JCHEM_PKA_STRONGEST_BASIC>
-3.323055745875652

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
96.47519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,8-dihydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)-5,7-dihydroxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036555
     RDKit          3D
Glycyrrhizaisoflavone A
 45 48  0  0  0  0  0  0  0  0999 V2000
    5.7375    1.4525    0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467    0.6663    0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8728   -0.6202   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    1.3812   -0.3105 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190    0.9997   -0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685    1.2003   -1.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361    1.7940   -2.7679 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3427    0.7861   -1.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3231    0.1962   -0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7133   -0.2158   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200   -0.8922   -2.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3535   -1.2898   -2.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891   -1.0530   -1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5983   -1.4650   -1.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6046   -1.2367   -0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9064   -1.6621   -0.8665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2496   -0.5579    0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9570   -0.1352    0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5877    0.5380    1.8906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9528   -0.3807   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601    0.0515    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376    0.6606    1.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753    0.0198    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909    0.4140    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585    0.1873    1.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298    0.2947    1.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738   -0.9263    2.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4977    0.7233    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5672    2.2262    1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1257    1.8691   -0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8036   -0.9544    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0261   -0.4417   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0965   -1.3742    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8124    1.9150   -3.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1692    0.9405   -2.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872   -1.1112   -2.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8410   -1.9868   -2.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2606   -2.5649   -0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9945   -0.3552    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2372    0.7660    2.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800   -0.4463    1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240    0.9594    2.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136   -0.7906    2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    1.0499    2.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6874   -1.5053    2.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  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  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
  9 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26  2  1  0
 24  5  1  0
 21 10  1  0
 20 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  7 34  1  0
  8 35  1  0
 11 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 23 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 27 45  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       6.851  -4.353   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.862  -6.067   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -5.390   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       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334  -6.930   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       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3    9   10                                                       
CONECT    4    9   14                                                       
CONECT    5   10   16                                                       
CONECT    6   11   13                                                       
CONECT    7   11   15                                                       
CONECT    8   12   26                                                       
CONECT    9    3    4   12                                                  
CONECT   10    3    5   19                                                  
CONECT   11    6    7   21                                                  
CONECT   12    8    9   18                                                  
CONECT   13    6   17   22                                                  
CONECT   14    4   19   23                                                  
CONECT   15    7   17   26                                                  
CONECT   16    5   20   24                                                  
CONECT   17   13   15   18                                                  
CONECT   18   12   17   25                                                  
CONECT   19   10   14   27                                                  
CONECT   20    1    2   16   27                                             
CONECT   21   11                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   16                                                            
CONECT   25   18                                                            
CONECT   26    8   15                                                       
CONECT   27   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0036555
HETATM    1  C1  UNL     1       5.738   1.453   0.782  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.447   0.666   0.567  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.873  -0.620  -0.153  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.641   1.381  -0.310  1.00  0.00           O  
HETATM    5  C4  UNL     1       2.319   1.000  -0.494  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.669   1.200  -1.704  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.336   1.794  -2.768  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.343   0.786  -1.796  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.323   0.196  -0.742  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.713  -0.216  -0.904  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.120  -0.892  -2.034  1.00  0.00           C  
HETATM   12  O3  UNL     1      -3.353  -1.290  -2.240  1.00  0.00           O  
HETATM   13  C10 UNL     1      -4.289  -1.053  -1.347  1.00  0.00           C  
HETATM   14  C11 UNL     1      -5.598  -1.465  -1.546  1.00  0.00           C  
HETATM   15  C12 UNL     1      -6.605  -1.237  -0.638  1.00  0.00           C  
HETATM   16  O4  UNL     1      -7.906  -1.662  -0.866  1.00  0.00           O  
HETATM   17  C13 UNL     1      -6.250  -0.558   0.521  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.957  -0.135   0.749  1.00  0.00           C  
HETATM   19  O5  UNL     1      -4.588   0.538   1.891  1.00  0.00           O  
HETATM   20  C15 UNL     1      -3.953  -0.381  -0.192  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.660   0.051   0.054  1.00  0.00           C  
HETATM   22  O6  UNL     1      -2.338   0.661   1.092  1.00  0.00           O  
HETATM   23  C17 UNL     1       0.375   0.020   0.445  1.00  0.00           C  
HETATM   24  C18 UNL     1       1.691   0.414   0.586  1.00  0.00           C  
HETATM   25  C19 UNL     1       2.359   0.187   1.888  1.00  0.00           C  
HETATM   26  C20 UNL     1       3.830   0.295   1.862  1.00  0.00           C  
HETATM   27  O7  UNL     1       4.374  -0.926   2.319  1.00  0.00           O  
HETATM   28  H1  UNL     1       6.498   0.723   1.160  1.00  0.00           H  
HETATM   29  H2  UNL     1       5.567   2.226   1.563  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.126   1.869  -0.150  1.00  0.00           H  
HETATM   31  H4  UNL     1       5.804  -0.954   0.369  1.00  0.00           H  
HETATM   32  H5  UNL     1       5.026  -0.442  -1.225  1.00  0.00           H  
HETATM   33  H6  UNL     1       4.096  -1.374   0.058  1.00  0.00           H  
HETATM   34  H7  UNL     1       1.812   1.915  -3.625  1.00  0.00           H  
HETATM   35  H8  UNL     1      -0.169   0.941  -2.739  1.00  0.00           H  
HETATM   36  H9  UNL     1      -1.387  -1.111  -2.799  1.00  0.00           H  
HETATM   37  H10 UNL     1      -5.841  -1.987  -2.451  1.00  0.00           H  
HETATM   38  H11 UNL     1      -8.261  -2.565  -0.584  1.00  0.00           H  
HETATM   39  H12 UNL     1      -6.995  -0.355   1.260  1.00  0.00           H  
HETATM   40  H13 UNL     1      -5.237   0.766   2.634  1.00  0.00           H  
HETATM   41  H14 UNL     1      -0.180  -0.446   1.250  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.924   0.959   2.589  1.00  0.00           H  
HETATM   43  H16 UNL     1       2.014  -0.791   2.337  1.00  0.00           H  
HETATM   44  H17 UNL     1       4.176   1.050   2.628  1.00  0.00           H  
HETATM   45  H18 UNL     1       3.687  -1.505   2.705  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    4   26
CONECT    3   31   32   33
CONECT    4    5
CONECT    5    6    6   24
CONECT    6    7    8
CONECT    7   34
CONECT    8    9    9   35
CONECT    9   10   23
CONECT   10   11   11   21
CONECT   11   12   36
CONECT   12   13
CONECT   13   14   14   20
CONECT   14   15   37
CONECT   15   16   17   17
CONECT   16   38
CONECT   17   18   39
CONECT   18   19   20   20
CONECT   19   40
CONECT   20   21
CONECT   21   22   22
CONECT   23   24   24   41
CONECT   24   25
CONECT   25   26   42   43
CONECT   26   27   44
CONECT   27   45
END

HMDB0036555
     RDKit          3D
Glycyrrhizaisoflavone A
 45 48  0  0  0  0  0  0  0  0999 V2000
    5.7375    1.4525    0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467    0.6663    0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8728   -0.6202   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    1.3812   -0.3105 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190    0.9997   -0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685    1.2003   -1.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361    1.7940   -2.7679 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3427    0.7861   -1.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3231    0.1962   -0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7133   -0.2158   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200   -0.8922   -2.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3535   -1.2898   -2.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891   -1.0530   -1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5983   -1.4650   -1.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6046   -1.2367   -0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9064   -1.6621   -0.8665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2496   -0.5579    0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9570   -0.1352    0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5877    0.5380    1.8906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9528   -0.3807   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601    0.0515    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376    0.6606    1.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753    0.0198    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909    0.4140    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585    0.1873    1.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298    0.2947    1.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738   -0.9263    2.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4977    0.7233    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5672    2.2262    1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1257    1.8691   -0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8036   -0.9544    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0261   -0.4417   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0965   -1.3742    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8124    1.9150   -3.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1692    0.9405   -2.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872   -1.1112   -2.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8410   -1.9868   -2.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2606   -2.5649   -0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9945   -0.3552    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2372    0.7660    2.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800   -0.4463    1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240    0.9594    2.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136   -0.7906    2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    1.0499    2.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6874   -1.5053    2.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  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  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
  9 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26  2  1  0
 24  5  1  0
 21 10  1  0
 20 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  7 34  1  0
  8 35  1  0
 11 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 23 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 27 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₁₈O₇

Average Molecular Weight

370.3527

Monoisotopic Molecular Weight

370.10525293

IUPAC Name

3-(3,8-dihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-5,7-dihydroxy-4H-chromen-4-one

Traditional Name

3-(3,8-dihydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)-5,7-dihydroxychromen-4-one

CAS Registry Number

197304-06-6

SMILES

CC1(C)OC2=C(CC1O)C=C(C=C2O)C1=COC2=CC(O)=CC(O)=C2C1=O

InChI Identifier

InChI=1S/C20H18O7/c1-20(2)16(24)5-10-3-9(4-14(23)19(10)27-20)12-8-26-15-7-11(21)6-13(22)17(15)18(12)25/h3-4,6-8,16,21-24H,5H2,1-2H3

InChI Key

ZCVDLJXIVVGRBZ-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
Hydroxyisoflavonoid
Isoflavone
2,2-dimethyl-1-benzopyran
Chromone
Chromane
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0036555)

Cellular substructure

Membrane (HMDB: HMDB0036555)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036555)

Source

Exogenous

Food

Food (HMDB: HMDB0036555)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0036555)

Not Available

Nutrient (HMDB: HMDB0036555)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	141 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	109.4 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.036 g/L	ALOGPS
logP	3.03	ALOGPS
logP	3.03	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	6.61	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	96.48 m³·mol⁻¹	ChemAxon
Polarizability	37.95 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
DeepCCS	[M+H]+	181.494	30932474
DeepCCS	[M-H]-	179.136	30932474
DeepCCS	[M-2H]-	213.321	30932474
DeepCCS	[M+Na]+	189.014	30932474
AllCCS	[M+H]+	188.2	32859911
AllCCS	[M+H-H2O]+	185.1	32859911
AllCCS	[M+NH4]+	191.0	32859911
AllCCS	[M+Na]+	191.8	32859911
AllCCS	[M-H]-	189.8	32859911
AllCCS	[M+Na-2H]-	189.5	32859911
AllCCS	[M+HCOO]-	189.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glycyrrhizaisoflavone A	CC1(C)OC2=C(CC1O)C=C(C=C2O)C1=COC2=CC(O)=CC(O)=C2C1=O	4979.8	Standard polar	33892256
Glycyrrhizaisoflavone A	CC1(C)OC2=C(CC1O)C=C(C=C2O)C1=COC2=CC(O)=CC(O)=C2C1=O	3268.8	Standard non polar	33892256
Glycyrrhizaisoflavone A	CC1(C)OC2=C(CC1O)C=C(C=C2O)C1=COC2=CC(O)=CC(O)=C2C1=O	3690.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glycyrrhizaisoflavone A,1TMS,isomer #1	CC1(C)OC2=C(O)C=C(C3=COC4=CC(O)=CC(O)=C4C3=O)C=C2CC1O[Si](C)(C)C	3630.8	Semi standard non polar	33892256
Glycyrrhizaisoflavone A,1TMS,isomer #2	CC1(C)OC2=C(C=C(C3=COC4=CC(O)=CC(O)=C4C3=O)C=C2O[Si](C)(C)C)CC1O	3573.9	Semi standard non polar	33892256
Glycyrrhizaisoflavone A,1TMS,isomer #3	CC1(C)OC2=C(O)C=C(C3=COC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)C=C2CC1O	3645.6	Semi standard non polar	33892256
Glycyrrhizaisoflavone A,1TMS,isomer #4	CC1(C)OC2=C(O)C=C(C3=COC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C=C2CC1O	3603.4	Semi standard non polar	33892256
Glycyrrhizaisoflavone A,2TMS,isomer #1	CC1(C)OC2=C(C=C(C3=COC4=CC(O)=CC(O)=C4C3=O)C=C2O[Si](C)(C)C)CC1O[Si](C)(C)C	3483.9	Semi standard non polar	33892256
Glycyrrhizaisoflavone A,2TMS,isomer #2	CC1(C)OC2=C(O)C=C(C3=COC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)C=C2CC1O[Si](C)(C)C	3505.8	Semi standard non polar	33892256
Glycyrrhizaisoflavone A,2TMS,isomer #3	CC1(C)OC2=C(O)C=C(C3=COC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C=C2CC1O[Si](C)(C)C	3479.2	Semi standard non polar	33892256
Glycyrrhizaisoflavone A,2TMS,isomer #4	CC1(C)OC2=C(C=C(C3=COC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)C=C2O[Si](C)(C)C)CC1O	3477.5	Semi standard non polar	33892256
Glycyrrhizaisoflavone A,2TMS,isomer #5	CC1(C)OC2=C(C=C(C3=COC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C=C2O[Si](C)(C)C)CC1O	3439.4	Semi standard non polar	33892256
Glycyrrhizaisoflavone A,2TMS,isomer #6	CC1(C)OC2=C(O)C=C(C3=COC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)C=C2CC1O	3573.7	Semi standard non polar	33892256
Glycyrrhizaisoflavone A,3TMS,isomer #1	CC1(C)OC2=C(C=C(C3=COC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)C=C2O[Si](C)(C)C)CC1O[Si](C)(C)C	3389.1	Semi standard non polar	33892256
Glycyrrhizaisoflavone A,3TMS,isomer #2	CC1(C)OC2=C(C=C(C3=COC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C=C2O[Si](C)(C)C)CC1O[Si](C)(C)C	3362.1	Semi standard non polar	33892256
Glycyrrhizaisoflavone A,3TMS,isomer #3	CC1(C)OC2=C(O)C=C(C3=COC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)C=C2CC1O[Si](C)(C)C	3457.7	Semi standard non polar	33892256
Glycyrrhizaisoflavone A,3TMS,isomer #4	CC1(C)OC2=C(C=C(C3=COC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)C=C2O[Si](C)(C)C)CC1O	3445.4	Semi standard non polar	33892256
Glycyrrhizaisoflavone A,4TMS,isomer #1	CC1(C)OC2=C(C=C(C3=COC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)C=C2O[Si](C)(C)C)CC1O[Si](C)(C)C	3378.8	Semi standard non polar	33892256
Glycyrrhizaisoflavone A,1TBDMS,isomer #1	CC1(C)OC2=C(O)C=C(C3=COC4=CC(O)=CC(O)=C4C3=O)C=C2CC1O[Si](C)(C)C(C)(C)C	3929.1	Semi standard non polar	33892256
Glycyrrhizaisoflavone A,1TBDMS,isomer #2	CC1(C)OC2=C(C=C(C3=COC4=CC(O)=CC(O)=C4C3=O)C=C2O[Si](C)(C)C(C)(C)C)CC1O	3855.5	Semi standard non polar	33892256
Glycyrrhizaisoflavone A,1TBDMS,isomer #3	CC1(C)OC2=C(O)C=C(C3=COC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)C=C2CC1O	3906.2	Semi standard non polar	33892256
Glycyrrhizaisoflavone A,1TBDMS,isomer #4	CC1(C)OC2=C(O)C=C(C3=COC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)C=C2CC1O	3862.5	Semi standard non polar	33892256
Glycyrrhizaisoflavone A,2TBDMS,isomer #1	CC1(C)OC2=C(C=C(C3=COC4=CC(O)=CC(O)=C4C3=O)C=C2O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	4015.8	Semi standard non polar	33892256
Glycyrrhizaisoflavone A,2TBDMS,isomer #2	CC1(C)OC2=C(O)C=C(C3=COC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)C=C2CC1O[Si](C)(C)C(C)(C)C	4051.3	Semi standard non polar	33892256
Glycyrrhizaisoflavone A,2TBDMS,isomer #3	CC1(C)OC2=C(O)C=C(C3=COC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)C=C2CC1O[Si](C)(C)C(C)(C)C	4008.7	Semi standard non polar	33892256
Glycyrrhizaisoflavone A,2TBDMS,isomer #4	CC1(C)OC2=C(C=C(C3=COC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)C=C2O[Si](C)(C)C(C)(C)C)CC1O	3981.9	Semi standard non polar	33892256
Glycyrrhizaisoflavone A,2TBDMS,isomer #5	CC1(C)OC2=C(C=C(C3=COC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)C=C2O[Si](C)(C)C(C)(C)C)CC1O	3931.3	Semi standard non polar	33892256
Glycyrrhizaisoflavone A,2TBDMS,isomer #6	CC1(C)OC2=C(O)C=C(C3=COC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)C=C2CC1O	4077.5	Semi standard non polar	33892256
Glycyrrhizaisoflavone A,3TBDMS,isomer #1	CC1(C)OC2=C(C=C(C3=COC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)C=C2O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	4103.2	Semi standard non polar	33892256
Glycyrrhizaisoflavone A,3TBDMS,isomer #2	CC1(C)OC2=C(C=C(C3=COC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)C=C2O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	4065.3	Semi standard non polar	33892256
Glycyrrhizaisoflavone A,3TBDMS,isomer #3	CC1(C)OC2=C(O)C=C(C3=COC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)C=C2CC1O[Si](C)(C)C(C)(C)C	4166.1	Semi standard non polar	33892256
Glycyrrhizaisoflavone A,3TBDMS,isomer #4	CC1(C)OC2=C(C=C(C3=COC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)C=C2O[Si](C)(C)C(C)(C)C)CC1O	4125.8	Semi standard non polar	33892256
Glycyrrhizaisoflavone A,4TBDMS,isomer #1	CC1(C)OC2=C(C=C(C3=COC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)C=C2O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	4239.2	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 A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6x-0019000000-f683d7e7bccf68379f74	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyrrhizaisoflavone A GC-MS (4 TMS) - 70eV, Positive	splash10-0006-2100059000-a88ee55c8667543e6bfd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyrrhizaisoflavone A 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 A 10V, Positive-QTOF	splash10-00di-0129000000-57bf2e850095d2088817	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaisoflavone A 20V, Positive-QTOF	splash10-0002-0196000000-2b08d1c2f7072adbc3d6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaisoflavone A 40V, Positive-QTOF	splash10-02ti-9445000000-d9e5e15c49a2e038399b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaisoflavone A 10V, Negative-QTOF	splash10-014i-0019000000-b43e7626f58157f2df7f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaisoflavone A 20V, Negative-QTOF	splash10-01ba-8369000000-9a0fd23d522978756007	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaisoflavone A 40V, Negative-QTOF	splash10-014i-5491000000-48f3d5eef0ecd87ff280	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaisoflavone A 10V, Negative-QTOF	splash10-014i-0009000000-2634ee4fcf2ba74db058	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaisoflavone A 20V, Negative-QTOF	splash10-014i-0029000000-9907278495a535a00556	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaisoflavone A 40V, Negative-QTOF	splash10-004i-1169000000-2ae7d86aab203c3e0c3a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaisoflavone A 10V, Positive-QTOF	splash10-00di-0009000000-5c4ab31078d9ee6e451b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaisoflavone A 20V, Positive-QTOF	splash10-0fdt-0089000000-883b7c8bbdbc368865f7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaisoflavone A 40V, Positive-QTOF	splash10-0002-3095000000-69d817ec08ad4c86d632	2021-09-24	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

FDB015458

KNApSAcK ID

Not Available

Chemspider ID

8722504

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10547113

PDB ID

Not Available

ChEBI ID

175754

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1855701

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 Glycyrrhizaisoflavone A (HMDB0036555)

MOL for HMDB0036555 (Glycyrrhizaisoflavone A)

3D MOL for HMDB0036555 (Glycyrrhizaisoflavone A)

3D SDF for HMDB0036555 (Glycyrrhizaisoflavone A)

3D-SDF for HMDB0036555 (Glycyrrhizaisoflavone A)

PDB for HMDB0036555 (Glycyrrhizaisoflavone A)

3D PDB for HMDB0036555 (Glycyrrhizaisoflavone A)

SMILES for HMDB0036555 (Glycyrrhizaisoflavone A)

INCHI for HMDB0036555 (Glycyrrhizaisoflavone A)

Structure for HMDB0036555 (Glycyrrhizaisoflavone A)

3D Structure for HMDB0036555 (Glycyrrhizaisoflavone A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra