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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:53 UTC

Update Date

2022-03-07 02:52:11 UTC

HMDB ID

HMDB0029515

Secondary Accession Numbers

HMDB29515

Metabolite Identification

Common Name

Licoricone

Description

Licoricone belongs to the class of organic compounds known as 4'-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C4' atom of the isoflavone backbone. Thus, licoricone is considered to be a flavonoid. Licoricone is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on Licoricone.

Structure

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


  Mrv0541 05061304482D          

 28 30  0  0  0  0            999 V2000
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    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
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    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
    2.1434    2.0625    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    2.0625    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
    5.7158    3.3000    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
    5.0013    2.0625    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
    3.5724    3.7125    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
    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    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  5  2  0  0  0  0
 13  6  1  0  0  0  0
 13  9  2  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 16 11  2  0  0  0  0
 17 10  2  0  0  0  0
 18 10  1  0  0  0  0
 18 15  2  0  0  0  0
 19  9  1  0  0  0  0
 19 14  2  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 14  1  0  0  0  0
 21 16  1  0  0  0  0
 22 15  1  0  0  0  0
 22 20  2  0  0  0  0
 23 13  1  0  0  0  0
 24 17  1  0  0  0  0
 25 21  2  0  0  0  0
 26  3  1  0  0  0  0
 26 18  1  0  0  0  0
 27  4  1  0  0  0  0
 27 22  1  0  0  0  0
 28 11  1  0  0  0  0
 28 19  1  0  0  0  0
M  END

HMDB0029515
     RDKit          3D
Licoricone
 50 52  0  0  0  0  0  0  0  0999 V2000
    3.5156    3.3116   -1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885    2.1421   -0.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    1.7550   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764    2.5609   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268    2.1769   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378    2.9641   -0.9274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    1.0488    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139    0.6025    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989    1.0005    1.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0391    0.6017    1.8830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6846   -0.2002    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9811   -0.5992    1.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6297   -1.4352    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9447   -1.8684    0.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9450   -1.8439   -0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6539   -1.4484   -0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0173   -0.6133   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7240   -0.2360   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -0.6337   -1.4416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925    0.2717    0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092   -0.8730    1.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311   -2.1640    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    0.6183    0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -0.2467    1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102   -1.0900    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021   -1.0823   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2244   -1.9544   -1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4761   -0.2326    0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0605    3.1861   -2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6128    3.4175   -1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0141    4.1596   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431    3.4648   -1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718    3.8134   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3514    1.6556    2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4733   -0.2584    2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7264   -1.3015    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4596   -2.4992   -1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286   -1.7778   -1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706   -2.8640    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965   -2.2134   -0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1658   -2.5559    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4829    0.4203    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3251   -0.8321    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6806   -1.7268   -0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0179   -3.0213   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3204   -1.8071   -1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8284   -1.6412   -2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5329   -0.4858    0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2573   -0.5134    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3861    0.8479    0.6259 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
  5  7  2  0
  7  8  1  0
  8  9  2  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  2  0
 17 18  1  0
 18 19  2  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 23  3  1  0
 18  8  1  0
 17 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  9 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 22 39  1  0
 22 40  1  0
 22 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
 28 48  1  0
 28 49  1  0
 28 50  1  0
M  END


  Mrv0541 05061304482D          

 28 30  0  0  0  0            999 V2000
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    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
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    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
    2.1434    2.0625    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    2.0625    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
    5.7158    3.3000    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
    5.0013    2.0625    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
    3.5724    3.7125    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
    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    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  5  2  0  0  0  0
 13  6  1  0  0  0  0
 13  9  2  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 16 11  2  0  0  0  0
 17 10  2  0  0  0  0
 18 10  1  0  0  0  0
 18 15  2  0  0  0  0
 19  9  1  0  0  0  0
 19 14  2  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 14  1  0  0  0  0
 21 16  1  0  0  0  0
 22 15  1  0  0  0  0
 22 20  2  0  0  0  0
 23 13  1  0  0  0  0
 24 17  1  0  0  0  0
 25 21  2  0  0  0  0
 26  3  1  0  0  0  0
 26 18  1  0  0  0  0
 27  4  1  0  0  0  0
 27 22  1  0  0  0  0
 28 11  1  0  0  0  0
 28 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029515

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O6/c1-12(2)5-7-15-18(26-3)10-17(24)20(22(15)27-4)16-11-28-19-9-13(23)6-8-14(19)21(16)25/h5-6,8-11,23-24H,7H2,1-4H3

> <INCHI_KEY>
GGWMNTNDTRKETA-UHFFFAOYSA-N

> <FORMULA>
C22H22O6

> <MOLECULAR_WEIGHT>
382.4065

> <EXACT_MASS>
382.141638436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.67347004101926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
4.143662179333332

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.64861342193643

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.464995906783284

> <JCHEM_PKA_STRONGEST_BASIC>
-4.50417218348508

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
106.87119999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
licoricone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029515
     RDKit          3D
Licoricone
 50 52  0  0  0  0  0  0  0  0999 V2000
    3.5156    3.3116   -1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885    2.1421   -0.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    1.7550   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764    2.5609   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268    2.1769   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378    2.9641   -0.9274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    1.0488    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139    0.6025    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989    1.0005    1.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0391    0.6017    1.8830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6846   -0.2002    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9811   -0.5992    1.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6297   -1.4352    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9447   -1.8684    0.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9450   -1.8439   -0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6539   -1.4484   -0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0173   -0.6133   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7240   -0.2360   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -0.6337   -1.4416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925    0.2717    0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092   -0.8730    1.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311   -2.1640    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    0.6183    0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -0.2467    1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102   -1.0900    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021   -1.0823   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2244   -1.9544   -1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4761   -0.2326    0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0605    3.1861   -2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6128    3.4175   -1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0141    4.1596   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431    3.4648   -1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718    3.8134   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3514    1.6556    2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4733   -0.2584    2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7264   -1.3015    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4596   -2.4992   -1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286   -1.7778   -1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706   -2.8640    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965   -2.2134   -0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1658   -2.5559    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4829    0.4203    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3251   -0.8321    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6806   -1.7268   -0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0179   -3.0213   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3204   -1.8071   -1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8284   -1.6412   -2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5329   -0.4858    0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2573   -0.5134    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3861    0.8479    0.6259 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
  5  7  2  0
  7  8  1  0
  8  9  2  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  2  0
 17 18  1  0
 18 19  2  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 23  3  1  0
 18  8  1  0
 17 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  9 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 22 39  1  0
 22 40  1  0
 22 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
 28 48  1  0
 28 49  1  0
 28 50  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      16.004   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   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      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668   6.930   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      12.003   6.930   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
HETATM   28  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5    7   12                                                       
CONECT    6    8   13                                                       
CONECT    7    5   15                                                       
CONECT    8    6   14                                                       
CONECT    9   13   19                                                       
CONECT   10   17   18                                                       
CONECT   11   16   28                                                       
CONECT   12    1    2    5                                                  
CONECT   13    6    9   23                                                  
CONECT   14    8   19   21                                                  
CONECT   15    7   18   22                                                  
CONECT   16   11   20   21                                                  
CONECT   17   10   20   24                                                  
CONECT   18   10   15   26                                                  
CONECT   19    9   14   28                                                  
CONECT   20   16   17   22                                                  
CONECT   21   14   16   25                                                  
CONECT   22   15   20   27                                                  
CONECT   23   13                                                            
CONECT   24   17                                                            
CONECT   25   21                                                            
CONECT   26    3   18                                                       
CONECT   27    4   22                                                       
CONECT   28   11   19                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0029515
HETATM    1  C1  UNL     1       3.516   3.312  -1.002  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.188   2.142  -0.281  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.891   1.755  -0.077  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.876   2.561  -0.609  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.427   2.177  -0.407  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.438   2.964  -0.927  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.750   1.049   0.288  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.114   0.602   0.523  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.799   1.000   1.646  1.00  0.00           C  
HETATM   10  O3  UNL     1      -4.039   0.602   1.883  1.00  0.00           O  
HETATM   11  C8  UNL     1      -4.685  -0.200   1.054  1.00  0.00           C  
HETATM   12  C9  UNL     1      -5.981  -0.599   1.330  1.00  0.00           C  
HETATM   13  C10 UNL     1      -6.630  -1.435   0.448  1.00  0.00           C  
HETATM   14  O4  UNL     1      -7.945  -1.868   0.684  1.00  0.00           O  
HETATM   15  C11 UNL     1      -5.945  -1.844  -0.692  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.654  -1.448  -0.971  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.017  -0.613  -0.081  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.724  -0.236  -0.390  1.00  0.00           C  
HETATM   19  O5  UNL     1      -2.139  -0.634  -1.442  1.00  0.00           O  
HETATM   20  C15 UNL     1       0.293   0.272   0.804  1.00  0.00           C  
HETATM   21  O6  UNL     1       0.009  -0.873   1.511  1.00  0.00           O  
HETATM   22  C16 UNL     1      -0.131  -2.164   0.978  1.00  0.00           C  
HETATM   23  C17 UNL     1       1.606   0.618   0.625  1.00  0.00           C  
HETATM   24  C18 UNL     1       2.672  -0.247   1.184  1.00  0.00           C  
HETATM   25  C19 UNL     1       3.310  -1.090   0.154  1.00  0.00           C  
HETATM   26  C20 UNL     1       4.602  -1.082  -0.034  1.00  0.00           C  
HETATM   27  C21 UNL     1       5.224  -1.954  -1.097  1.00  0.00           C  
HETATM   28  C22 UNL     1       5.476  -0.233   0.804  1.00  0.00           C  
HETATM   29  H1  UNL     1       3.061   3.186  -2.013  1.00  0.00           H  
HETATM   30  H2  UNL     1       4.613   3.417  -1.064  1.00  0.00           H  
HETATM   31  H3  UNL     1       3.014   4.160  -0.501  1.00  0.00           H  
HETATM   32  H4  UNL     1       1.143   3.465  -1.166  1.00  0.00           H  
HETATM   33  H5  UNL     1      -1.272   3.813  -1.453  1.00  0.00           H  
HETATM   34  H6  UNL     1      -2.351   1.656   2.380  1.00  0.00           H  
HETATM   35  H7  UNL     1      -6.473  -0.258   2.227  1.00  0.00           H  
HETATM   36  H8  UNL     1      -8.726  -1.301   0.318  1.00  0.00           H  
HETATM   37  H9  UNL     1      -6.460  -2.499  -1.380  1.00  0.00           H  
HETATM   38  H10 UNL     1      -4.129  -1.778  -1.871  1.00  0.00           H  
HETATM   39  H11 UNL     1       0.471  -2.864   1.631  1.00  0.00           H  
HETATM   40  H12 UNL     1       0.196  -2.213  -0.065  1.00  0.00           H  
HETATM   41  H13 UNL     1      -1.166  -2.556   1.056  1.00  0.00           H  
HETATM   42  H14 UNL     1       3.483   0.420   1.610  1.00  0.00           H  
HETATM   43  H15 UNL     1       2.325  -0.832   2.061  1.00  0.00           H  
HETATM   44  H16 UNL     1       2.681  -1.727  -0.454  1.00  0.00           H  
HETATM   45  H17 UNL     1       5.018  -3.021  -0.925  1.00  0.00           H  
HETATM   46  H18 UNL     1       6.320  -1.807  -1.135  1.00  0.00           H  
HETATM   47  H19 UNL     1       4.828  -1.641  -2.105  1.00  0.00           H  
HETATM   48  H20 UNL     1       6.533  -0.486   0.557  1.00  0.00           H  
HETATM   49  H21 UNL     1       5.257  -0.513   1.880  1.00  0.00           H  
HETATM   50  H22 UNL     1       5.386   0.848   0.626  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   23
CONECT    4    5   32
CONECT    5    6    7    7
CONECT    6   33
CONECT    7    8   20
CONECT    8    9    9   18
CONECT    9   10   34
CONECT   10   11
CONECT   11   12   12   17
CONECT   12   13   35
CONECT   13   14   15   15
CONECT   14   36
CONECT   15   16   37
CONECT   16   17   17   38
CONECT   17   18
CONECT   18   19   19
CONECT   20   21   23   23
CONECT   21   22
CONECT   22   39   40   41
CONECT   23   24
CONECT   24   25   42   43
CONECT   25   26   26   44
CONECT   26   27   28
CONECT   27   45   46   47
CONECT   28   48   49   50
END

HMDB0029515
     RDKit          3D
Licoricone
 50 52  0  0  0  0  0  0  0  0999 V2000
    3.5156    3.3116   -1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885    2.1421   -0.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    1.7550   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764    2.5609   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268    2.1769   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378    2.9641   -0.9274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    1.0488    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139    0.6025    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989    1.0005    1.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0391    0.6017    1.8830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6846   -0.2002    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9811   -0.5992    1.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6297   -1.4352    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9447   -1.8684    0.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9450   -1.8439   -0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6539   -1.4484   -0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0173   -0.6133   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7240   -0.2360   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -0.6337   -1.4416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925    0.2717    0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092   -0.8730    1.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311   -2.1640    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    0.6183    0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -0.2467    1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102   -1.0900    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021   -1.0823   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2244   -1.9544   -1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4761   -0.2326    0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0605    3.1861   -2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6128    3.4175   -1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0141    4.1596   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431    3.4648   -1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718    3.8134   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3514    1.6556    2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4733   -0.2584    2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7264   -1.3015    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4596   -2.4992   -1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286   -1.7778   -1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706   -2.8640    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965   -2.2134   -0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1658   -2.5559    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4829    0.4203    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3251   -0.8321    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6806   -1.7268   -0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0179   -3.0213   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3204   -1.8071   -1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8284   -1.6412   -2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5329   -0.4858    0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2573   -0.5134    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3861    0.8479    0.6259 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
  5  7  2  0
  7  8  1  0
  8  9  2  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  2  0
 17 18  1  0
 18 19  2  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 23  3  1  0
 18  8  1  0
 17 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  9 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 22 39  1  0
 22 40  1  0
 22 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
 28 48  1  0
 28 49  1  0
 28 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2',7-Dihydroxy-4',6'-dimethoxy-3'-prenylisoflavone	HMDB

Chemical Formula

C₂₂H₂₂O₆

Average Molecular Weight

382.4065

Monoisotopic Molecular Weight

382.141638436

IUPAC Name

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

Traditional Name

licoricone

CAS Registry Number

51847-92-8

SMILES

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

InChI Identifier

InChI=1S/C22H22O6/c1-12(2)5-7-15-18(26-3)10-17(24)20(22(15)27-4)16-11-28-19-9-13(23)6-8-14(19)21(16)25/h5-6,8-11,23-24H,7H2,1-4H3

InChI Key

GGWMNTNDTRKETA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4'-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C4' atom of the isoflavone backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

O-methylated isoflavonoids

Direct Parent

4'-O-methylisoflavones

Alternative Parents

Substituents

4p-o-methylisoflavone
Isoflavone
Hydroxyisoflavonoid
Chromone
Methoxyphenol
1-benzopyran
Benzopyran
Dimethoxybenzene
M-dimethoxybenzene
Phenoxy compound
Phenol ether
Anisole
Methoxybenzene
Alkyl aryl ether
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Pyran
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

hydroxyisoflavone (CHEBI:69094 )
methoxyisoflavone (CHEBI:69094 )
Isoflavonoids (C17765 )
Isoflavonoids (LMPK12050069 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0029515)

Cellular substructure

Membrane (HMDB: HMDB0029515)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029515)

Source

Endogenous

Endogenous (HMDB: HMDB0029515)

Plant

Plant (HMDB: HMDB0029515)

Exogenous

Food

Food (HMDB: HMDB0029515)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	250 - 251 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.71 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	0.011 g/L	ALOGPS
logP	3.85	ALOGPS
logP	4.14	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	6.46	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	106.87 m³·mol⁻¹	ChemAxon
Polarizability	40.67 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]+	189.419	31661259
DarkChem	[M-H]-	192.023	31661259
DeepCCS	[M+H]+	192.157	30932474
DeepCCS	[M-H]-	189.799	30932474
DeepCCS	[M-2H]-	223.107	30932474
DeepCCS	[M+Na]+	198.336	30932474
AllCCS	[M+H]+	192.3	32859911
AllCCS	[M+H-H2O]+	189.3	32859911
AllCCS	[M+NH4]+	195.0	32859911
AllCCS	[M+Na]+	195.8	32859911
AllCCS	[M-H]-	193.7	32859911
AllCCS	[M+Na-2H]-	193.6	32859911
AllCCS	[M+HCOO]-	193.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Licoricone	COC1=C(CC=C(C)C)C(OC)=C(C(O)=C1)C1=COC2=C(C=CC(O)=C2)C1=O	4614.5	Standard polar	33892256
Licoricone	COC1=C(CC=C(C)C)C(OC)=C(C(O)=C1)C1=COC2=C(C=CC(O)=C2)C1=O	3148.4	Standard non polar	33892256
Licoricone	COC1=C(CC=C(C)C)C(OC)=C(C(O)=C1)C1=COC2=C(C=CC(O)=C2)C1=O	3347.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Licoricone,1TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C(C2=COC3=CC(O)=CC=C3C2=O)C(OC)=C1CC=C(C)C	3200.6	Semi standard non polar	33892256
Licoricone,1TMS,isomer #2	COC1=CC(O)=C(C2=COC3=CC(O[Si](C)(C)C)=CC=C3C2=O)C(OC)=C1CC=C(C)C	3176.9	Semi standard non polar	33892256
Licoricone,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C(C2=COC3=CC(O[Si](C)(C)C)=CC=C3C2=O)C(OC)=C1CC=C(C)C	3103.7	Semi standard non polar	33892256
Licoricone,1TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C2=COC3=CC(O)=CC=C3C2=O)C(OC)=C1CC=C(C)C	3430.6	Semi standard non polar	33892256
Licoricone,1TBDMS,isomer #2	COC1=CC(O)=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C(OC)=C1CC=C(C)C	3410.0	Semi standard non polar	33892256
Licoricone,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C(OC)=C1CC=C(C)C	3515.1	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 - Licoricone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uxr-1009000000-f953546594b2ead04d5e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licoricone GC-MS (2 TMS) - 70eV, Positive	splash10-03di-2000590000-6cffd3e76f5dcfaa5345	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licoricone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licoricone 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 - Licoricone 10V, Positive-QTOF	splash10-001i-0009000000-822b3576c070e6511130	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricone 20V, Positive-QTOF	splash10-017i-2019000000-f8d6b72ee5ba4acdaed8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricone 40V, Positive-QTOF	splash10-01ds-9776000000-e4628c00357ae03bc280	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricone 10V, Negative-QTOF	splash10-001i-0009000000-f2c40fc3e934fc81fdd3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricone 20V, Negative-QTOF	splash10-01q9-0319000000-8d5bf687f8b9b9bf63b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricone 40V, Negative-QTOF	splash10-03dr-1921000000-84490d891846b01c6aa9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricone 10V, Negative-QTOF	splash10-001i-0009000000-7ff3bcbf218e8945797b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricone 20V, Negative-QTOF	splash10-003r-0009000000-a46dbb8eb28c1fdaa2cf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricone 40V, Negative-QTOF	splash10-0059-1169000000-150b51537421d768507a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricone 10V, Positive-QTOF	splash10-003r-0009000000-917d200f9cdf9cd0b913	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricone 20V, Positive-QTOF	splash10-004i-0009000000-6e166141e6f4b24d16e6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricone 40V, Positive-QTOF	splash10-0002-1189000000-718eaca861af3776d8f2	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5319013

PDB ID

Not Available

ChEBI ID

69094

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1810131

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 Licoricone (HMDB0029515)

MOL for HMDB0029515 (Licoricone)

3D MOL for HMDB0029515 (Licoricone)

3D SDF for HMDB0029515 (Licoricone)

3D-SDF for HMDB0029515 (Licoricone)

PDB for HMDB0029515 (Licoricone)

3D PDB for HMDB0029515 (Licoricone)

SMILES for HMDB0029515 (Licoricone)

INCHI for HMDB0029515 (Licoricone)

Structure for HMDB0029515 (Licoricone)

3D Structure for HMDB0029515 (Licoricone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra