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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:27:25 UTC

Update Date

2022-03-07 02:54:52 UTC

HMDB ID

HMDB0036324

Secondary Accession Numbers

HMDB36324

Metabolite Identification

Common Name

Glicoricone

Description

Glicoricone belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Glicoricone has been detected, but not quantified in, herbs and spices. This could make glicoricone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Glicoricone.

Structure

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


  Mrv0541 05061309042D          

 27 29  0  0  0  0            999 V2000
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    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    4.5375    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
    1.4289    0.8250    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    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
    5.0013    3.7125    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
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    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
    0.0000    0.8250    0.0000 O   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
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15 10  2  0  0  0  0
 16  9  2  0  0  0  0
 16 13  1  0  0  0  0
 17  9  1  0  0  0  0
 18  8  1  0  0  0  0
 18 14  2  0  0  0  0
 19 15  1  0  0  0  0
 19 17  2  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 13  2  0  0  0  0
 21 19  1  0  0  0  0
 22 12  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 20  2  0  0  0  0
 26  3  1  0  0  0  0
 26 21  1  0  0  0  0
 27 10  1  0  0  0  0
 27 18  1  0  0  0  0
M  END

HMDB0036324
     RDKit          3D
Glicoricone
 47 49  0  0  0  0  0  0  0  0999 V2000
    0.0095    1.4065    2.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    0.4718    1.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938    0.7956   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881    1.0964   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933    1.0697    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3906   -0.3269    0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6185   -0.7744    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9281   -2.2119    0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7128    0.0464    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    1.4224   -1.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4355    1.7342   -2.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194    1.4482   -2.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1810    1.1439   -2.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431    1.1528   -3.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4413    0.8138   -1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746    0.4860   -0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387    1.4559   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8426    1.1891    0.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3449   -0.0351    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6243   -0.2854    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1711   -1.5491    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4738   -1.7753    1.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3907   -2.5828    0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017   -2.3367   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578   -1.0686   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828   -0.7986   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671   -1.7321   -0.9859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449    2.4277    1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0793    1.3266    2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289    1.0982    3.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534    1.5672    1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7950    1.7211    0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275   -0.9755    1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4889   -2.8115    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9954   -2.4001    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3412   -2.4620    1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7049   -0.3632    0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7123    1.0955    0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7405   -0.0562   -1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6277    1.9744   -3.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178    1.7071   -3.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244    1.3859   -4.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740    2.4736   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2491    0.5215    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2876   -1.7435    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7934   -3.6029    0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812   -3.1395   -0.4481 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  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  4 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 15  3  1  0
 26 16  1  0
 25 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 17 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
M  END


  Mrv0541 05061309042D          

 27 29  0  0  0  0            999 V2000
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    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    4.5375    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
    1.4289    0.8250    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    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
    5.0013    3.7125    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
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    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
    0.0000    0.8250    0.0000 O   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
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15 10  2  0  0  0  0
 16  9  2  0  0  0  0
 16 13  1  0  0  0  0
 17  9  1  0  0  0  0
 18  8  1  0  0  0  0
 18 14  2  0  0  0  0
 19 15  1  0  0  0  0
 19 17  2  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 13  2  0  0  0  0
 21 19  1  0  0  0  0
 22 12  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 20  2  0  0  0  0
 26  3  1  0  0  0  0
 26 21  1  0  0  0  0
 27 10  1  0  0  0  0
 27 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036324

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(CC=C(C)C)C(O)=CC(O)=C1C1=COC2=C(C=CC(O)=C2)C1=O

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

> <INCHI_KEY>
SSDIPYMSXRNGMZ-UHFFFAOYSA-N

> <FORMULA>
C21H20O6

> <MOLECULAR_WEIGHT>
368.3799

> <EXACT_MASS>
368.125988372

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.610519016064835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-7-hydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.9977681233333335

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.533499436173111

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.464133946572118

> <JCHEM_PKA_STRONGEST_BASIC>
-4.755278479108001

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
102.38889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-7-hydroxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036324
     RDKit          3D
Glicoricone
 47 49  0  0  0  0  0  0  0  0999 V2000
    0.0095    1.4065    2.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    0.4718    1.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938    0.7956   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881    1.0964   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933    1.0697    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3906   -0.3269    0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6185   -0.7744    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9281   -2.2119    0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7128    0.0464    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    1.4224   -1.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4355    1.7342   -2.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194    1.4482   -2.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1810    1.1439   -2.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431    1.1528   -3.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4413    0.8138   -1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746    0.4860   -0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387    1.4559   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8426    1.1891    0.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3449   -0.0351    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6243   -0.2854    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1711   -1.5491    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4738   -1.7753    1.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3907   -2.5828    0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017   -2.3367   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578   -1.0686   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828   -0.7986   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671   -1.7321   -0.9859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449    2.4277    1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0793    1.3266    2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289    1.0982    3.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534    1.5672    1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7950    1.7211    0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275   -0.9755    1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4889   -2.8115    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9954   -2.4001    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3412   -2.4620    1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7049   -0.3632    0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7123    1.0955    0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7405   -0.0562   -1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6277    1.9744   -3.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178    1.7071   -3.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244    1.3859   -4.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740    2.4736   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2491    0.5215    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2876   -1.7435    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7934   -3.6029    0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812   -3.1395   -0.4481 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  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  4 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 15  3  1  0
 26 16  1  0
 25 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 17 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 24 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       9.336  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   4.620   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      10.669  10.780   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       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335   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       5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   26                                                            
CONECT    4    6   11                                                       
CONECT    5    7   12                                                       
CONECT    6    4   13                                                       
CONECT    7    5   14                                                       
CONECT    8   12   18                                                       
CONECT    9   16   17                                                       
CONECT   10   15   27                                                       
CONECT   11    1    2    4                                                  
CONECT   12    5    8   22                                                  
CONECT   13    6   16   21                                                  
CONECT   14    7   18   20                                                  
CONECT   15   10   19   20                                                  
CONECT   16    9   13   23                                                  
CONECT   17    9   19   24                                                  
CONECT   18    8   14   27                                                  
CONECT   19   15   17   21                                                  
CONECT   20   14   15   25                                                  
CONECT   21   13   19   26                                                  
CONECT   22   12                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   20                                                            
CONECT   26    3   21                                                       
CONECT   27   10   18                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0036324
HETATM    1  C1  UNL     1       0.009   1.406   2.183  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.332   0.472   1.180  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.594   0.796  -0.121  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.888   1.096  -0.489  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.993   1.070   0.520  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.391  -0.327   0.816  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.618  -0.774   0.607  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.928  -2.212   0.939  1.00  0.00           C  
HETATM    9  C8  UNL     1      -5.713   0.046   0.068  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.144   1.422  -1.803  1.00  0.00           C  
HETATM   11  O2  UNL     1      -3.436   1.734  -2.224  1.00  0.00           O  
HETATM   12  C10 UNL     1      -1.119   1.448  -2.741  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.181   1.144  -2.362  1.00  0.00           C  
HETATM   14  O3  UNL     1       1.243   1.153  -3.251  1.00  0.00           O  
HETATM   15  C12 UNL     1       0.441   0.814  -1.033  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.775   0.486  -0.559  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.639   1.456  -0.066  1.00  0.00           C  
HETATM   18  O4  UNL     1       3.843   1.189   0.370  1.00  0.00           O  
HETATM   19  C15 UNL     1       4.345  -0.035   0.379  1.00  0.00           C  
HETATM   20  C16 UNL     1       5.624  -0.285   0.847  1.00  0.00           C  
HETATM   21  C17 UNL     1       6.171  -1.549   0.866  1.00  0.00           C  
HETATM   22  O5  UNL     1       7.474  -1.775   1.347  1.00  0.00           O  
HETATM   23  C18 UNL     1       5.391  -2.583   0.396  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.102  -2.337  -0.077  1.00  0.00           C  
HETATM   25  C20 UNL     1       3.558  -1.069  -0.094  1.00  0.00           C  
HETATM   26  C21 UNL     1       2.283  -0.799  -0.557  1.00  0.00           C  
HETATM   27  O6  UNL     1       1.567  -1.732  -0.986  1.00  0.00           O  
HETATM   28  H1  UNL     1      -0.345   2.428   1.963  1.00  0.00           H  
HETATM   29  H2  UNL     1       1.079   1.327   2.378  1.00  0.00           H  
HETATM   30  H3  UNL     1      -0.529   1.098   3.110  1.00  0.00           H  
HETATM   31  H4  UNL     1      -2.553   1.567   1.436  1.00  0.00           H  
HETATM   32  H5  UNL     1      -3.795   1.721   0.175  1.00  0.00           H  
HETATM   33  H6  UNL     1      -2.628  -0.976   1.215  1.00  0.00           H  
HETATM   34  H7  UNL     1      -4.489  -2.811   0.098  1.00  0.00           H  
HETATM   35  H8  UNL     1      -5.995  -2.400   1.038  1.00  0.00           H  
HETATM   36  H9  UNL     1      -4.341  -2.462   1.839  1.00  0.00           H  
HETATM   37  H10 UNL     1      -6.705  -0.363   0.422  1.00  0.00           H  
HETATM   38  H11 UNL     1      -5.712   1.095   0.428  1.00  0.00           H  
HETATM   39  H12 UNL     1      -5.741  -0.056  -1.028  1.00  0.00           H  
HETATM   40  H13 UNL     1      -3.628   1.974  -3.187  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.318   1.707  -3.786  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.124   1.386  -4.242  1.00  0.00           H  
HETATM   43  H16 UNL     1       2.274   2.474  -0.052  1.00  0.00           H  
HETATM   44  H17 UNL     1       6.249   0.521   1.221  1.00  0.00           H  
HETATM   45  H18 UNL     1       8.288  -1.744   0.765  1.00  0.00           H  
HETATM   46  H19 UNL     1       5.793  -3.603   0.395  1.00  0.00           H  
HETATM   47  H20 UNL     1       3.481  -3.139  -0.448  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   15
CONECT    4    5   10
CONECT    5    6   31   32
CONECT    6    7    7   33
CONECT    7    8    9
CONECT    8   34   35   36
CONECT    9   37   38   39
CONECT   10   11   12   12
CONECT   11   40
CONECT   12   13   41
CONECT   13   14   15   15
CONECT   14   42
CONECT   15   16
CONECT   16   17   17   26
CONECT   17   18   43
CONECT   18   19
CONECT   19   20   20   25
CONECT   20   21   44
CONECT   21   22   23   23
CONECT   22   45
CONECT   23   24   46
CONECT   24   25   25   47
CONECT   25   26
CONECT   26   27   27
END

HMDB0036324
     RDKit          3D
Glicoricone
 47 49  0  0  0  0  0  0  0  0999 V2000
    0.0095    1.4065    2.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    0.4718    1.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938    0.7956   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881    1.0964   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933    1.0697    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3906   -0.3269    0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6185   -0.7744    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9281   -2.2119    0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7128    0.0464    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    1.4224   -1.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4355    1.7342   -2.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194    1.4482   -2.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1810    1.1439   -2.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431    1.1528   -3.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4413    0.8138   -1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746    0.4860   -0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387    1.4559   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8426    1.1891    0.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3449   -0.0351    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6243   -0.2854    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1711   -1.5491    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4738   -1.7753    1.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3907   -2.5828    0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017   -2.3367   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578   -1.0686   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828   -0.7986   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671   -1.7321   -0.9859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449    2.4277    1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0793    1.3266    2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289    1.0982    3.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534    1.5672    1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7950    1.7211    0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275   -0.9755    1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4889   -2.8115    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9954   -2.4001    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3412   -2.4620    1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7049   -0.3632    0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7123    1.0955    0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7405   -0.0562   -1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6277    1.9744   -3.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178    1.7071   -3.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244    1.3859   -4.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740    2.4736   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2491    0.5215    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2876   -1.7435    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7934   -3.6029    0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812   -3.1395   -0.4481 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  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  4 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 15  3  1  0
 26 16  1  0
 25 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 17 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2',4',7-Trihydroxy-6'-methoxy-3'-prenylisoflavone	HMDB
Glicoricone	MeSH

Chemical Formula

C₂₁H₂₀O₆

Average Molecular Weight

368.3799

Monoisotopic Molecular Weight

368.125988372

IUPAC Name

3-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-7-hydroxy-4H-chromen-4-one

Traditional Name

3-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-7-hydroxychromen-4-one

CAS Registry Number

161099-37-2

SMILES

COC1=C(CC=C(C)C)C(O)=CC(O)=C1C1=COC2=C(C=CC(O)=C2)C1=O

InChI Identifier

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

InChI Key

SSDIPYMSXRNGMZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflav-2-enes

Direct Parent

Isoflavones

Alternative Parents

Substituents

Isoflavone
Hydroxyisoflavonoid
Chromone
Methoxyphenol
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Phenol ether
Resorcinol
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0036324)

Cellular substructure

Membrane (HMDB: HMDB0036324)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036324)

Source

Exogenous

Food

Food (HMDB: HMDB0036324)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0036324)

Not Available

Nutrient (HMDB: HMDB0036324)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	192 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.61 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	0.016 g/L	ALOGPS
logP	3.75	ALOGPS
logP	4	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	6.46	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	102.39 m³·mol⁻¹	ChemAxon
Polarizability	38.61 Å³	ChemAxon
Number of Rings	3	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]+	188.382	31661259
DarkChem	[M-H]-	189.66	31661259
DeepCCS	[M+H]+	189.002	30932474
DeepCCS	[M-H]-	186.644	30932474
DeepCCS	[M-2H]-	220.525	30932474
DeepCCS	[M+Na]+	195.884	30932474
AllCCS	[M+H]+	188.5	32859911
AllCCS	[M+H-H2O]+	185.4	32859911
AllCCS	[M+NH4]+	191.3	32859911
AllCCS	[M+Na]+	192.2	32859911
AllCCS	[M-H]-	187.5	32859911
AllCCS	[M+Na-2H]-	187.1	32859911
AllCCS	[M+HCOO]-	186.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glicoricone	COC1=C(CC=C(C)C)C(O)=CC(O)=C1C1=COC2=C(C=CC(O)=C2)C1=O	4792.2	Standard polar	33892256
Glicoricone	COC1=C(CC=C(C)C)C(O)=CC(O)=C1C1=COC2=C(C=CC(O)=C2)C1=O	3038.5	Standard non polar	33892256
Glicoricone	COC1=C(CC=C(C)C)C(O)=CC(O)=C1C1=COC2=C(C=CC(O)=C2)C1=O	3350.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glicoricone,1TMS,isomer #1	COC1=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O)=C1C1=COC2=CC(O)=CC=C2C1=O	3197.3	Semi standard non polar	33892256
Glicoricone,1TMS,isomer #2	COC1=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C)=C1C1=COC2=CC(O)=CC=C2C1=O	3211.4	Semi standard non polar	33892256
Glicoricone,1TMS,isomer #3	COC1=C(CC=C(C)C)C(O)=CC(O)=C1C1=COC2=CC(O[Si](C)(C)C)=CC=C2C1=O	3193.9	Semi standard non polar	33892256
Glicoricone,2TMS,isomer #1	COC1=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C1=COC2=CC(O)=CC=C2C1=O	3133.0	Semi standard non polar	33892256
Glicoricone,2TMS,isomer #2	COC1=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O)=C1C1=COC2=CC(O[Si](C)(C)C)=CC=C2C1=O	3110.5	Semi standard non polar	33892256
Glicoricone,2TMS,isomer #3	COC1=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C)=C1C1=COC2=CC(O[Si](C)(C)C)=CC=C2C1=O	3110.5	Semi standard non polar	33892256
Glicoricone,3TMS,isomer #1	COC1=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C1=COC2=CC(O[Si](C)(C)C)=CC=C2C1=O	3085.2	Semi standard non polar	33892256
Glicoricone,1TBDMS,isomer #1	COC1=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C1=COC2=CC(O)=CC=C2C1=O	3456.6	Semi standard non polar	33892256
Glicoricone,1TBDMS,isomer #2	COC1=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C1=COC2=CC(O)=CC=C2C1=O	3464.7	Semi standard non polar	33892256
Glicoricone,1TBDMS,isomer #3	COC1=C(CC=C(C)C)C(O)=CC(O)=C1C1=COC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C2C1=O	3453.1	Semi standard non polar	33892256
Glicoricone,2TBDMS,isomer #1	COC1=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C1=COC2=CC(O)=CC=C2C1=O	3576.4	Semi standard non polar	33892256
Glicoricone,2TBDMS,isomer #2	COC1=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C1=COC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C2C1=O	3574.8	Semi standard non polar	33892256
Glicoricone,2TBDMS,isomer #3	COC1=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C1=COC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C2C1=O	3578.4	Semi standard non polar	33892256
Glicoricone,3TBDMS,isomer #1	COC1=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C1=COC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C2C1=O	3691.1	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 - Glicoricone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f7c-1009000000-4192e14d745233a459e0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glicoricone GC-MS (3 TMS) - 70eV, Positive	splash10-01b9-1000090000-e1d36678bfcad74596a9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glicoricone 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 - Glicoricone 10V, Positive-QTOF	splash10-014i-0009000000-700460d01741e2a757f9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glicoricone 20V, Positive-QTOF	splash10-02t9-2009000000-6633bae5f20779629471	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glicoricone 40V, Positive-QTOF	splash10-0170-9855000000-9da86b73e16597647e5d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glicoricone 10V, Negative-QTOF	splash10-014i-0009000000-97616cdd6ebc123bd0bd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glicoricone 20V, Negative-QTOF	splash10-02t9-0419000000-e625537d12e8c8017410	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glicoricone 40V, Negative-QTOF	splash10-03dr-1910000000-7fccc29cfd5df5607011	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glicoricone 10V, Positive-QTOF	splash10-014i-0009000000-234ffe494e5be5441fb9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glicoricone 20V, Positive-QTOF	splash10-03di-0009000000-282fee1da13a46ebdc24	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glicoricone 40V, Positive-QTOF	splash10-01c0-0396000000-3c68c8877906f9a96c33	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glicoricone 10V, Negative-QTOF	splash10-014i-0009000000-53fb202c32e20191eab9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glicoricone 20V, Negative-QTOF	splash10-014r-0019000000-5310ef16c823d30c2528	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glicoricone 40V, Negative-QTOF	splash10-0002-0193000000-c20be0ccf5847419be68	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

FDB015195

KNApSAcK ID

C00053258

Chemspider ID

8537107

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10361658

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1854591

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 Glicoricone (HMDB0036324)

MOL for HMDB0036324 (Glicoricone)

3D MOL for HMDB0036324 (Glicoricone)

3D SDF for HMDB0036324 (Glicoricone)

3D-SDF for HMDB0036324 (Glicoricone)

PDB for HMDB0036324 (Glicoricone)

3D PDB for HMDB0036324 (Glicoricone)

SMILES for HMDB0036324 (Glicoricone)

INCHI for HMDB0036324 (Glicoricone)

Structure for HMDB0036324 (Glicoricone)

3D Structure for HMDB0036324 (Glicoricone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra