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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

enzymes (2) Show 2 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:32:16 UTC

Update Date

2022-03-07 02:54:32 UTC

HMDB ID

HMDB0035527

Secondary Accession Numbers

HMDB35527

Metabolite Identification

Common Name

Glycyrrhizaflavonol A

Description

Glycyrrhizaflavonol A belongs to the class of organic compounds known as 3'-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 3'-position. Thus, glycyrrhizaflavonol a is considered to be a flavonoid. Glycyrrhizaflavonol A has been detected, but not quantified in, several different foods, such as green tea, red tea, herbal tea, herbs and spices, and black tea. This could make glycyrrhizaflavonol a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Glycyrrhizaflavonol A.

Structure

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


  Mrv0541 05061308322D          

 27 30  0  0  0  0            999 V2000
    5.2835    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138    1.9192    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
    4.2868    0.0000    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
    3.5724    2.0625    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    0.0000    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
    3.5724    1.2375    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
    0.0000   -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
    0.7145   -0.4125    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   -1.2375    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
    2.1434   -1.2375    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
    5.0013    2.0625    0.0000 C   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
    0.0000   -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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 13 10  2  0  0  0  0
 14  8  2  0  0  0  0
 15  6  1  0  0  0  0
 16 12  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  9  1  0  0  0  0
 19 18  2  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 15  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 15  1  0  0  0  0
 24 17  2  0  0  0  0
 25 18  1  0  0  0  0
 26 14  1  0  0  0  0
 26 19  1  0  0  0  0
 27 13  1  0  0  0  0
 27 20  1  0  0  0  0
M  END

HMDB0035527
     RDKit          3D
Glycyrrhizaflavonol A
 45 48  0  0  0  0  0  0  0  0999 V2000
    6.0809   -0.2666   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6290    0.1583   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170    1.5647   -0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8839   -0.6871   -0.9259 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933   -0.6224   -0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339   -1.1387   -1.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311   -1.0709   -1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295   -0.5039   -0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7762   -0.3951   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649    0.1933    0.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5401    0.3221    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0253    0.9473    1.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3653    1.1135    1.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8355    1.7381    3.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2824    0.6612    1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8415    0.0215   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7575   -0.4181   -0.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4763   -0.1393   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0069   -0.7486   -1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690   -1.1994   -2.3609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144   -0.8777   -1.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859   -1.5022   -2.7955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904    0.0130    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8516   -0.0345    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    0.5379    1.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0644    0.0347    1.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7971    0.7873    2.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2467   -1.0017    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7437    0.6103   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2842   -0.7985   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6468    1.4839   -1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3877    2.1600   -0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605    2.0516   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029   -1.6010   -2.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767   -1.5021   -2.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074    1.3021    2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0077    1.1315    3.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3632    0.7652    1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7580   -0.8626   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8549   -1.8325   -3.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355    0.4690    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5789    1.6432    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    0.1627    2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346   -1.0420    1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1941    0.2448    2.9240 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
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
  8 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  9  2  0
 18 11  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
  6 34  1  0
  7 35  1  0
 12 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 22 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 05061308322D          

 27 30  0  0  0  0            999 V2000
    5.2835    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138    1.9192    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
    4.2868    0.0000    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
    3.5724    2.0625    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    0.0000    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
    3.5724    1.2375    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
    0.0000   -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
    0.7145   -0.4125    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   -1.2375    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
    2.1434   -1.2375    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
    5.0013    2.0625    0.0000 C   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
    0.0000   -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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 13 10  2  0  0  0  0
 14  8  2  0  0  0  0
 15  6  1  0  0  0  0
 16 12  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  9  1  0  0  0  0
 19 18  2  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 15  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 15  1  0  0  0  0
 24 17  2  0  0  0  0
 25 18  1  0  0  0  0
 26 14  1  0  0  0  0
 26 19  1  0  0  0  0
 27 13  1  0  0  0  0
 27 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035527

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)OC2=C(CC1O)C=C(C=C2)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1

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

> <INCHI_KEY>
UFWHTSBKDGUFOX-UHFFFAOYSA-N

> <FORMULA>
C20H18O7

> <MOLECULAR_WEIGHT>
370.3527

> <EXACT_MASS>
370.10525293

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.00779892890266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.712464098999999

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.913692026258197

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.445568320996774

> <JCHEM_PKA_STRONGEST_BASIC>
-3.319426819435935

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
97.69269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycyrrhiza flavonol A

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035527
     RDKit          3D
Glycyrrhizaflavonol A
 45 48  0  0  0  0  0  0  0  0999 V2000
    6.0809   -0.2666   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6290    0.1583   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170    1.5647   -0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8839   -0.6871   -0.9259 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933   -0.6224   -0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339   -1.1387   -1.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311   -1.0709   -1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295   -0.5039   -0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7762   -0.3951   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649    0.1933    0.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5401    0.3221    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0253    0.9473    1.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3653    1.1135    1.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8355    1.7381    3.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2824    0.6612    1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8415    0.0215   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7575   -0.4181   -0.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4763   -0.1393   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0069   -0.7486   -1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690   -1.1994   -2.3609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144   -0.8777   -1.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859   -1.5022   -2.7955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904    0.0130    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8516   -0.0345    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    0.5379    1.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0644    0.0347    1.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7971    0.7873    2.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2467   -1.0017    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7437    0.6103   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2842   -0.7985   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6468    1.4839   -1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3877    2.1600   -0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605    2.0516   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029   -1.6010   -2.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767   -1.5021   -2.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074    1.3021    2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0077    1.1315    3.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3632    0.7652    1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7580   -0.8626   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8549   -1.8325   -3.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355    0.4690    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5789    1.6432    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    0.1627    2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346   -1.0420    1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1941    0.2448    2.9240 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
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
  8 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  9  2  0
 18 11  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
  6 34  1  0
  7 35  1  0
 12 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 22 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       9.863   5.297   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.852   3.583   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   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       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   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       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -3.080   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       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3    4    9                                                       
CONECT    4    3   13                                                       
CONECT    5    9   10                                                       
CONECT    6   10   15                                                       
CONECT    7   11   12                                                       
CONECT    8   11   14                                                       
CONECT    9    3    5   19                                                  
CONECT   10    5    6   13                                                  
CONECT   11    7    8   21                                                  
CONECT   12    7   16   22                                                  
CONECT   13    4   10   27                                                  
CONECT   14    8   16   26                                                  
CONECT   15    6   20   23                                                  
CONECT   16   12   14   17                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19   25                                                  
CONECT   19    9   18   26                                                  
CONECT   20    1    2   15   27                                             
CONECT   21   11                                                            
CONECT   22   12                                                            
CONECT   23   15                                                            
CONECT   24   17                                                            
CONECT   25   18                                                            
CONECT   26   14   19                                                       
CONECT   27   13   20                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0035527
HETATM    1  C1  UNL     1       6.081  -0.267  -0.116  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.629   0.158  -0.069  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.517   1.565  -0.623  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.884  -0.687  -0.926  1.00  0.00           O  
HETATM    5  C4  UNL     1       2.493  -0.622  -0.878  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.734  -1.139  -1.896  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.331  -1.071  -1.844  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.330  -0.504  -0.805  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.776  -0.395  -0.677  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.265   0.193   0.411  1.00  0.00           O  
HETATM   11  C9  UNL     1      -3.540   0.322   0.586  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.025   0.947   1.744  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.365   1.113   1.987  1.00  0.00           C  
HETATM   14  O3  UNL     1      -5.835   1.738   3.145  1.00  0.00           O  
HETATM   15  C12 UNL     1      -6.282   0.661   1.081  1.00  0.00           C  
HETATM   16  C13 UNL     1      -5.842   0.022  -0.106  1.00  0.00           C  
HETATM   17  O4  UNL     1      -6.758  -0.418  -0.988  1.00  0.00           O  
HETATM   18  C14 UNL     1      -4.476  -0.139  -0.338  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.007  -0.749  -1.466  1.00  0.00           C  
HETATM   20  O5  UNL     1      -4.769  -1.199  -2.361  1.00  0.00           O  
HETATM   21  C16 UNL     1      -2.614  -0.878  -1.636  1.00  0.00           C  
HETATM   22  O6  UNL     1      -2.186  -1.502  -2.796  1.00  0.00           O  
HETATM   23  C17 UNL     1       0.490   0.013   0.217  1.00  0.00           C  
HETATM   24  C18 UNL     1       1.852  -0.034   0.201  1.00  0.00           C  
HETATM   25  C19 UNL     1       2.649   0.538   1.327  1.00  0.00           C  
HETATM   26  C20 UNL     1       4.064   0.035   1.312  1.00  0.00           C  
HETATM   27  O7  UNL     1       4.797   0.787   2.222  1.00  0.00           O  
HETATM   28  H1  UNL     1       6.247  -1.002   0.700  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.744   0.610  -0.052  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.284  -0.799  -1.079  1.00  0.00           H  
HETATM   31  H4  UNL     1       4.647   1.484  -1.741  1.00  0.00           H  
HETATM   32  H5  UNL     1       5.388   2.160  -0.235  1.00  0.00           H  
HETATM   33  H6  UNL     1       3.560   2.052  -0.372  1.00  0.00           H  
HETATM   34  H7  UNL     1       2.203  -1.601  -2.747  1.00  0.00           H  
HETATM   35  H8  UNL     1      -0.177  -1.502  -2.687  1.00  0.00           H  
HETATM   36  H9  UNL     1      -3.307   1.302   2.455  1.00  0.00           H  
HETATM   37  H10 UNL     1      -6.008   1.131   3.937  1.00  0.00           H  
HETATM   38  H11 UNL     1      -7.363   0.765   1.220  1.00  0.00           H  
HETATM   39  H12 UNL     1      -6.758  -0.863  -1.830  1.00  0.00           H  
HETATM   40  H13 UNL     1      -2.855  -1.833  -3.457  1.00  0.00           H  
HETATM   41  H14 UNL     1      -0.036   0.469   1.052  1.00  0.00           H  
HETATM   42  H15 UNL     1       2.579   1.643   1.370  1.00  0.00           H  
HETATM   43  H16 UNL     1       2.173   0.163   2.265  1.00  0.00           H  
HETATM   44  H17 UNL     1       4.035  -1.042   1.568  1.00  0.00           H  
HETATM   45  H18 UNL     1       5.194   0.245   2.924  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   34
CONECT    7    8    8   35
CONECT    8    9   23
CONECT    9   10   21   21
CONECT   10   11
CONECT   11   12   12   18
CONECT   12   13   36
CONECT   13   14   15   15
CONECT   14   37
CONECT   15   16   38
CONECT   16   17   18   18
CONECT   17   39
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   40
CONECT   23   24   24   41
CONECT   24   25
CONECT   25   26   42   43
CONECT   26   27   44
CONECT   27   45
END

HMDB0035527
     RDKit          3D
Glycyrrhizaflavonol A
 45 48  0  0  0  0  0  0  0  0999 V2000
    6.0809   -0.2666   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6290    0.1583   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170    1.5647   -0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8839   -0.6871   -0.9259 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933   -0.6224   -0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339   -1.1387   -1.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311   -1.0709   -1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295   -0.5039   -0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7762   -0.3951   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649    0.1933    0.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5401    0.3221    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0253    0.9473    1.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3653    1.1135    1.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8355    1.7381    3.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2824    0.6612    1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8415    0.0215   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7575   -0.4181   -0.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4763   -0.1393   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0069   -0.7486   -1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690   -1.1994   -2.3609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144   -0.8777   -1.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859   -1.5022   -2.7955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904    0.0130    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8516   -0.0345    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    0.5379    1.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0644    0.0347    1.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7971    0.7873    2.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2467   -1.0017    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7437    0.6103   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2842   -0.7985   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6468    1.4839   -1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3877    2.1600   -0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605    2.0516   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029   -1.6010   -2.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767   -1.5021   -2.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074    1.3021    2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0077    1.1315    3.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3632    0.7652    1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7580   -0.8626   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8549   -1.8325   -3.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355    0.4690    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5789    1.6432    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    0.1627    2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346   -1.0420    1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1941    0.2448    2.9240 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
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
  8 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  9  2  0
 18 11  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
  6 34  1  0
  7 35  1  0
 12 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 22 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

Value	Source
1-dimethylamino-2-Methyl-2-aminopropane	HMDB
2-(3,4-dihydro-3-Hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one	HMDB
Glycyrrhiza flavonol a	HMDB

Chemical Formula

C₂₀H₁₈O₇

Average Molecular Weight

370.3527

Monoisotopic Molecular Weight

370.10525293

IUPAC Name

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

Traditional Name

glycyrrhiza flavonol A

CAS Registry Number

197304-01-1

SMILES

CC1(C)OC2=C(CC1O)C=C(C=C2)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

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

InChI Key

UFWHTSBKDGUFOX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3'-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 3'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

3'-prenylated flavones

Alternative Parents

Substituents

3'-prenylated flavone
Pyranoflavonoid
3-hydroxyflavone
3-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
2,2-dimethyl-1-benzopyran
Chromone
Chromane
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Ether
Organoheterocyclic compound
Oxacycle
Polyol
Organooxygen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111995 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0035527)

Cellular substructure

Membrane (HMDB: HMDB0035527)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035527)

Source

Exogenous

Food

Food (HMDB: HMDB0035527)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0035527)

Not Available

Nutrient (HMDB: HMDB0035527)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	163 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	109.2 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	2.62	ALOGPS
logP	2.71	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	6.45	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	97.69 m³·mol⁻¹	ChemAxon
Polarizability	38.01 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]+	184.228	30932474
DeepCCS	[M-H]-	181.87	30932474
DeepCCS	[M-2H]-	215.933	30932474
DeepCCS	[M+Na]+	191.161	30932474
AllCCS	[M+H]+	188.5	32859911
AllCCS	[M+H-H2O]+	185.3	32859911
AllCCS	[M+NH4]+	191.4	32859911
AllCCS	[M+Na]+	192.2	32859911
AllCCS	[M-H]-	190.0	32859911
AllCCS	[M+Na-2H]-	189.8	32859911
AllCCS	[M+HCOO]-	189.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glycyrrhizaflavonol A	CC1(C)OC2=C(CC1O)C=C(C=C2)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1	4835.8	Standard polar	33892256
Glycyrrhizaflavonol A	CC1(C)OC2=C(CC1O)C=C(C=C2)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1	3366.9	Standard non polar	33892256
Glycyrrhizaflavonol A	CC1(C)OC2=C(CC1O)C=C(C=C2)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1	3725.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glycyrrhizaflavonol A,1TMS,isomer #1	CC1(C)OC2=CC=C(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)C=C2CC1O[Si](C)(C)C	3561.8	Semi standard non polar	33892256
Glycyrrhizaflavonol A,1TMS,isomer #2	CC1(C)OC2=CC=C(C3=C(O[Si](C)(C)C)C(=O)C4=C(O)C=C(O)C=C4O3)C=C2CC1O	3483.2	Semi standard non polar	33892256
Glycyrrhizaflavonol A,1TMS,isomer #3	CC1(C)OC2=CC=C(C3=C(O)C(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)C=C2CC1O	3555.4	Semi standard non polar	33892256
Glycyrrhizaflavonol A,1TMS,isomer #4	CC1(C)OC2=CC=C(C3=C(O)C(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)C=C2CC1O	3589.1	Semi standard non polar	33892256
Glycyrrhizaflavonol A,2TMS,isomer #1	CC1(C)OC2=CC=C(C3=C(O)C(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)C=C2CC1O[Si](C)(C)C	3478.0	Semi standard non polar	33892256
Glycyrrhizaflavonol A,2TMS,isomer #2	CC1(C)OC2=CC=C(C3=C(O)C(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)C=C2CC1O[Si](C)(C)C	3446.2	Semi standard non polar	33892256
Glycyrrhizaflavonol A,2TMS,isomer #3	CC1(C)OC2=CC=C(C3=C(O[Si](C)(C)C)C(=O)C4=C(O)C=C(O)C=C4O3)C=C2CC1O[Si](C)(C)C	3384.4	Semi standard non polar	33892256
Glycyrrhizaflavonol A,2TMS,isomer #4	CC1(C)OC2=CC=C(C3=C(O[Si](C)(C)C)C(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)C=C2CC1O	3420.9	Semi standard non polar	33892256
Glycyrrhizaflavonol A,2TMS,isomer #5	CC1(C)OC2=CC=C(C3=C(O[Si](C)(C)C)C(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)C=C2CC1O	3397.7	Semi standard non polar	33892256
Glycyrrhizaflavonol A,2TMS,isomer #6	CC1(C)OC2=CC=C(C3=C(O)C(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)C=C2CC1O	3558.1	Semi standard non polar	33892256
Glycyrrhizaflavonol A,3TMS,isomer #1	CC1(C)OC2=CC=C(C3=C(O)C(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)C=C2CC1O[Si](C)(C)C	3447.7	Semi standard non polar	33892256
Glycyrrhizaflavonol A,3TMS,isomer #2	CC1(C)OC2=CC=C(C3=C(O[Si](C)(C)C)C(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)C=C2CC1O[Si](C)(C)C	3343.1	Semi standard non polar	33892256
Glycyrrhizaflavonol A,3TMS,isomer #3	CC1(C)OC2=CC=C(C3=C(O[Si](C)(C)C)C(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)C=C2CC1O[Si](C)(C)C	3325.0	Semi standard non polar	33892256
Glycyrrhizaflavonol A,3TMS,isomer #4	CC1(C)OC2=CC=C(C3=C(O[Si](C)(C)C)C(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)C=C2CC1O	3455.9	Semi standard non polar	33892256
Glycyrrhizaflavonol A,4TMS,isomer #1	CC1(C)OC2=CC=C(C3=C(O[Si](C)(C)C)C(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)C=C2CC1O[Si](C)(C)C	3394.8	Semi standard non polar	33892256
Glycyrrhizaflavonol A,1TBDMS,isomer #1	CC1(C)OC2=CC=C(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)C=C2CC1O[Si](C)(C)C(C)(C)C	3823.9	Semi standard non polar	33892256
Glycyrrhizaflavonol A,1TBDMS,isomer #2	CC1(C)OC2=CC=C(C3=C(O[Si](C)(C)C(C)(C)C)C(=O)C4=C(O)C=C(O)C=C4O3)C=C2CC1O	3743.9	Semi standard non polar	33892256
Glycyrrhizaflavonol A,1TBDMS,isomer #3	CC1(C)OC2=CC=C(C3=C(O)C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C4O3)C=C2CC1O	3802.1	Semi standard non polar	33892256
Glycyrrhizaflavonol A,1TBDMS,isomer #4	CC1(C)OC2=CC=C(C3=C(O)C(=O)C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)C=C2CC1O	3838.3	Semi standard non polar	33892256
Glycyrrhizaflavonol A,2TBDMS,isomer #1	CC1(C)OC2=CC=C(C3=C(O)C(=O)C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)C=C2CC1O[Si](C)(C)C(C)(C)C	4027.5	Semi standard non polar	33892256
Glycyrrhizaflavonol A,2TBDMS,isomer #2	CC1(C)OC2=CC=C(C3=C(O)C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C4O3)C=C2CC1O[Si](C)(C)C(C)(C)C	3984.3	Semi standard non polar	33892256
Glycyrrhizaflavonol A,2TBDMS,isomer #3	CC1(C)OC2=CC=C(C3=C(O[Si](C)(C)C(C)(C)C)C(=O)C4=C(O)C=C(O)C=C4O3)C=C2CC1O[Si](C)(C)C(C)(C)C	3923.1	Semi standard non polar	33892256
Glycyrrhizaflavonol A,2TBDMS,isomer #4	CC1(C)OC2=CC=C(C3=C(O[Si](C)(C)C(C)(C)C)C(=O)C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)C=C2CC1O	3945.6	Semi standard non polar	33892256
Glycyrrhizaflavonol A,2TBDMS,isomer #5	CC1(C)OC2=CC=C(C3=C(O[Si](C)(C)C(C)(C)C)C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C4O3)C=C2CC1O	3915.7	Semi standard non polar	33892256
Glycyrrhizaflavonol A,2TBDMS,isomer #6	CC1(C)OC2=CC=C(C3=C(O)C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)C=C2CC1O	4063.0	Semi standard non polar	33892256
Glycyrrhizaflavonol A,3TBDMS,isomer #1	CC1(C)OC2=CC=C(C3=C(O)C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)C=C2CC1O[Si](C)(C)C(C)(C)C	4206.4	Semi standard non polar	33892256
Glycyrrhizaflavonol A,3TBDMS,isomer #2	CC1(C)OC2=CC=C(C3=C(O[Si](C)(C)C(C)(C)C)C(=O)C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)C=C2CC1O[Si](C)(C)C(C)(C)C	4063.6	Semi standard non polar	33892256
Glycyrrhizaflavonol A,3TBDMS,isomer #3	CC1(C)OC2=CC=C(C3=C(O[Si](C)(C)C(C)(C)C)C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C4O3)C=C2CC1O[Si](C)(C)C(C)(C)C	4041.8	Semi standard non polar	33892256
Glycyrrhizaflavonol A,3TBDMS,isomer #4	CC1(C)OC2=CC=C(C3=C(O[Si](C)(C)C(C)(C)C)C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)C=C2CC1O	4116.9	Semi standard non polar	33892256
Glycyrrhizaflavonol A,4TBDMS,isomer #1	CC1(C)OC2=CC=C(C3=C(O[Si](C)(C)C(C)(C)C)C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)C=C2CC1O[Si](C)(C)C(C)(C)C	4214.3	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 - Glycyrrhizaflavonol A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6x-0119000000-139cf799fa80789fca45	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyrrhizaflavonol A GC-MS (4 TMS) - 70eV, Positive	splash10-0006-1110059000-9a42f2337a33d2459c04	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyrrhizaflavonol 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 - Glycyrrhizaflavonol A 10V, Positive-QTOF	splash10-00di-0029000000-8d486586a427376547c2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaflavonol A 20V, Positive-QTOF	splash10-0002-0197000000-6854c86e7ddd133ccd31	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaflavonol A 40V, Positive-QTOF	splash10-014r-9733000000-2421e1b488852d6a5d08	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaflavonol A 10V, Negative-QTOF	splash10-014i-0019000000-57ab880402cbb2bcb433	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaflavonol A 20V, Negative-QTOF	splash10-01ba-7159000000-56879879ecd7493a9e30	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaflavonol A 40V, Negative-QTOF	splash10-05ts-9662000000-93ae4a9ba50bc0881b28	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaflavonol A 10V, Negative-QTOF	splash10-014i-0009000000-2c0e39668f21365481d3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaflavonol A 20V, Negative-QTOF	splash10-014i-0519000000-bffac81bd97649c39a4b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaflavonol A 40V, Negative-QTOF	splash10-0ldu-1952000000-9d2f8d55588b6c53e3ae	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaflavonol A 10V, Positive-QTOF	splash10-00di-0009000000-4174ee4a4997ad682cb2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaflavonol A 20V, Positive-QTOF	splash10-00di-0009000000-cd57e86d846db9e41125	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaflavonol A 40V, Positive-QTOF	splash10-0v4i-2903000000-27b8414272f57ea7aedb	2021-09-22	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

FDB014219

KNApSAcK ID

C00013533

Chemspider ID

4476519

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5317765

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1850471

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. Sulfotransferase family cytosolic 2B member 1

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:: SULT2B1
Uniprot ID:: O00204
Molecular weight:: 39598.595

Reactions

Glycyrrhizaflavonol A → [2,2-dimethyl-6-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid	details

Enzyme Details

2. 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

Glycyrrhizaflavonol A → 6-{[3,5-dihydroxy-2-(3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Glycyrrhizaflavonol A → 6-{[3,7-dihydroxy-2-(3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Glycyrrhizaflavonol A → 6-{[5,7-dihydroxy-2-(3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Showing metabocard for Glycyrrhizaflavonol A (HMDB0035527)

MOL for HMDB0035527 (Glycyrrhizaflavonol A)

3D MOL for HMDB0035527 (Glycyrrhizaflavonol A)

3D SDF for HMDB0035527 (Glycyrrhizaflavonol A)

3D-SDF for HMDB0035527 (Glycyrrhizaflavonol A)

PDB for HMDB0035527 (Glycyrrhizaflavonol A)

3D PDB for HMDB0035527 (Glycyrrhizaflavonol A)

SMILES for HMDB0035527 (Glycyrrhizaflavonol A)

INCHI for HMDB0035527 (Glycyrrhizaflavonol A)

Structure for HMDB0035527 (Glycyrrhizaflavonol A)

3D Structure for HMDB0035527 (Glycyrrhizaflavonol A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions