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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:07:50 UTC

Update Date

2022-03-07 02:54:23 UTC

HMDB ID

HMDB0035182

Secondary Accession Numbers

HMDB35182

Metabolite Identification

Common Name

Licoriphenone

Description

Licoriphenone belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Licoriphenone has been detected, but not quantified in, alcoholic beverages and herbs and spices. This could make licoriphenone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Licoriphenone.

Structure

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


  Mrv0541 05061308172D          

 27 28  0  0  0  0            999 V2000
    7.1447    3.3000    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
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    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
    2.8579   -2.4750    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
    2.8579   -1.6500    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
    4.2868    0.0000    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
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    5.0013    2.0625    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
    4.2868   -1.6500    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
    3.5724    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
    5.0013    1.2375    0.0000 C   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
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    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 10  1  0  0  0  0
 17  9  1  0  0  0  0
 17 14  2  0  0  0  0
 18 10  1  0  0  0  0
 18 14  1  0  0  0  0
 19 11  2  0  0  0  0
 19 16  1  0  0  0  0
 20 11  1  0  0  0  0
 20 15  2  0  0  0  0
 21 15  1  0  0  0  0
 21 16  2  0  0  0  0
 22 13  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  2  0  0  0  0
 25 19  1  0  0  0  0
 26  3  1  0  0  0  0
 26 20  1  0  0  0  0
 27  4  1  0  0  0  0
 27 21  1  0  0  0  0
M  END

HMDB0035182
     RDKit          3D
Licoriphenone
 51 52  0  0  0  0  0  0  0  0999 V2000
   -3.7125    2.3012   -2.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972    1.1292   -1.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0938    0.6840   -1.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703    1.4296   -1.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394    1.0018   -1.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779    1.7298   -2.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129   -0.1740   -1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052   -0.6151   -1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240    0.2110   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545    1.1400    0.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400   -0.0143    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957   -1.0228   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0251   -1.2827   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117   -0.5287    0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0505   -0.8134    0.9604 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0745    0.4832    1.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277    0.7264    1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0539    1.7302    1.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850   -0.9218   -0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703   -2.0638    0.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374   -2.1478    1.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7987   -0.4725   -0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271   -1.2371   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387   -0.6253    1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6742   -0.2440    1.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0528    0.3634    2.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7144   -0.4342    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904    3.1470   -1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4432    2.2311   -3.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7819    2.5157   -2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3212    2.3476   -2.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1151    2.5707   -2.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026   -1.7010   -0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318   -0.4333   -2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459   -1.6213   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353   -2.0735   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5612   -0.2660    1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6226    1.0702    2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5555    2.2832    2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726   -3.1917    1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7350   -1.9726    2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120   -1.4106    1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7591   -1.2379   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553   -2.3058    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7010   -0.4738    1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2192    0.1786    3.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9975   -0.0616    3.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1169    1.4699    2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6419   -1.4181   -0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7733    0.4105   -0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7143   -0.3894    0.8654 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  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 22  3  1  0
 17 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 18 39  1  0
 21 40  1  0
 21 41  1  0
 21 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 26 46  1  0
 26 47  1  0
 26 48  1  0
 27 49  1  0
 27 50  1  0
 27 51  1  0
M  END


  Mrv0541 05061308172D          

 27 28  0  0  0  0            999 V2000
    7.1447    3.3000    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
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    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
    2.8579   -2.4750    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
    2.8579   -1.6500    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
    4.2868    0.0000    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
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    5.0013    2.0625    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
    4.2868   -1.6500    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
    3.5724    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
    5.0013    1.2375    0.0000 C   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
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    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 10  1  0  0  0  0
 17  9  1  0  0  0  0
 17 14  2  0  0  0  0
 18 10  1  0  0  0  0
 18 14  1  0  0  0  0
 19 11  2  0  0  0  0
 19 16  1  0  0  0  0
 20 11  1  0  0  0  0
 20 15  2  0  0  0  0
 21 15  1  0  0  0  0
 21 16  2  0  0  0  0
 22 13  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  2  0  0  0  0
 25 19  1  0  0  0  0
 26  3  1  0  0  0  0
 26 20  1  0  0  0  0
 27  4  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035182

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O6/c1-12(2)5-7-15-20(26-3)11-19(25)16(21(15)27-4)10-18(24)14-8-6-13(22)9-17(14)23/h5-6,8-9,11,22-23,25H,7,10H2,1-4H3

> <INCHI_KEY>
LXLBPEZCZLGOGJ-UHFFFAOYSA-N

> <FORMULA>
C21H24O6

> <MOLECULAR_WEIGHT>
372.4117

> <EXACT_MASS>
372.1572885

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.40792528631739

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
4.517761657333333

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.203192451515802

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8533386465472015

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9107354370122236

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
104.29459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,4-dihydroxyphenyl)-2-[6-hydroxy-2,4-dimethoxy-3-(3-methylbut-2-en-1-yl)phenyl]ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035182
     RDKit          3D
Licoriphenone
 51 52  0  0  0  0  0  0  0  0999 V2000
   -3.7125    2.3012   -2.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972    1.1292   -1.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0938    0.6840   -1.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703    1.4296   -1.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394    1.0018   -1.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779    1.7298   -2.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129   -0.1740   -1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052   -0.6151   -1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240    0.2110   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545    1.1400    0.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400   -0.0143    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957   -1.0228   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0251   -1.2827   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117   -0.5287    0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0505   -0.8134    0.9604 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0745    0.4832    1.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277    0.7264    1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0539    1.7302    1.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850   -0.9218   -0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703   -2.0638    0.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374   -2.1478    1.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7987   -0.4725   -0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271   -1.2371   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387   -0.6253    1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6742   -0.2440    1.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0528    0.3634    2.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7144   -0.4342    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904    3.1470   -1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4432    2.2311   -3.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7819    2.5157   -2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3212    2.3476   -2.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1151    2.5707   -2.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026   -1.7010   -0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318   -0.4333   -2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459   -1.6213   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353   -2.0735   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5612   -0.2660    1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6226    1.0702    2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5555    2.2832    2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726   -3.1917    1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7350   -1.9726    2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120   -1.4106    1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7591   -1.2379   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553   -2.3058    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7010   -0.4738    1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2192    0.1786    3.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9975   -0.0616    3.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1169    1.4699    2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6419   -1.4181   -0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7733    0.4105   -0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7143   -0.3894    0.8654 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  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 22  3  1  0
 17 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 18 39  1  0
 21 40  1  0
 21 41  1  0
 21 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 26 46  1  0
 26 47  1  0
 26 48  1  0
 27 49  1  0
 27 50  1  0
 27 51  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      13.337   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   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       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      10.669   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   17                                                       
CONECT   10   16   18                                                       
CONECT   11   19   20                                                       
CONECT   12    1    2    5                                                  
CONECT   13    6    9   22                                                  
CONECT   14    8   17   18                                                  
CONECT   15    7   20   21                                                  
CONECT   16   10   19   21                                                  
CONECT   17    9   14   23                                                  
CONECT   18   10   14   24                                                  
CONECT   19   11   16   25                                                  
CONECT   20   11   15   26                                                  
CONECT   21   15   16   27                                                  
CONECT   22   13                                                            
CONECT   23   17                                                            
CONECT   24   18                                                            
CONECT   25   19                                                            
CONECT   26    3   20                                                       
CONECT   27    4   21                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0035182
HETATM    1  C1  UNL     1      -3.712   2.301  -2.211  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.397   1.129  -1.524  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.094   0.684  -1.404  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.070   1.430  -1.988  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.239   1.002  -1.880  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.278   1.730  -2.455  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.513  -0.174  -1.186  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.905  -0.615  -1.081  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.624   0.211  -0.077  1.00  0.00           C  
HETATM   10  O3  UNL     1       2.054   1.140   0.554  1.00  0.00           O  
HETATM   11  C8  UNL     1       4.040  -0.014   0.232  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.696  -1.023  -0.439  1.00  0.00           C  
HETATM   13  C10 UNL     1       6.025  -1.283  -0.193  1.00  0.00           C  
HETATM   14  C11 UNL     1       6.712  -0.529   0.733  1.00  0.00           C  
HETATM   15  O4  UNL     1       8.051  -0.813   0.960  1.00  0.00           O  
HETATM   16  C12 UNL     1       6.075   0.483   1.414  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.728   0.726   1.147  1.00  0.00           C  
HETATM   18  O5  UNL     1       4.054   1.730   1.807  1.00  0.00           O  
HETATM   19  C14 UNL     1      -0.485  -0.922  -0.603  1.00  0.00           C  
HETATM   20  O6  UNL     1      -0.170  -2.064   0.065  1.00  0.00           O  
HETATM   21  C15 UNL     1       0.137  -2.148   1.440  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.799  -0.473  -0.724  1.00  0.00           C  
HETATM   23  C17 UNL     1      -2.927  -1.237  -0.114  1.00  0.00           C  
HETATM   24  C18 UNL     1      -3.439  -0.625   1.128  1.00  0.00           C  
HETATM   25  C19 UNL     1      -4.674  -0.244   1.374  1.00  0.00           C  
HETATM   26  C20 UNL     1      -5.053   0.363   2.677  1.00  0.00           C  
HETATM   27  C21 UNL     1      -5.714  -0.434   0.335  1.00  0.00           C  
HETATM   28  H1  UNL     1      -3.090   3.147  -1.804  1.00  0.00           H  
HETATM   29  H2  UNL     1      -3.443   2.231  -3.282  1.00  0.00           H  
HETATM   30  H3  UNL     1      -4.782   2.516  -2.057  1.00  0.00           H  
HETATM   31  H4  UNL     1      -1.321   2.348  -2.526  1.00  0.00           H  
HETATM   32  H5  UNL     1       1.115   2.571  -2.955  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.003  -1.701  -0.872  1.00  0.00           H  
HETATM   34  H7  UNL     1       2.432  -0.433  -2.060  1.00  0.00           H  
HETATM   35  H8  UNL     1       4.146  -1.621  -1.177  1.00  0.00           H  
HETATM   36  H9  UNL     1       6.535  -2.074  -0.721  1.00  0.00           H  
HETATM   37  H10 UNL     1       8.561  -0.266   1.638  1.00  0.00           H  
HETATM   38  H11 UNL     1       6.623   1.070   2.141  1.00  0.00           H  
HETATM   39  H12 UNL     1       4.555   2.283   2.486  1.00  0.00           H  
HETATM   40  H13 UNL     1       0.473  -3.192   1.637  1.00  0.00           H  
HETATM   41  H14 UNL     1      -0.735  -1.973   2.095  1.00  0.00           H  
HETATM   42  H15 UNL     1       0.912  -1.411   1.727  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.759  -1.238  -0.863  1.00  0.00           H  
HETATM   44  H17 UNL     1      -2.655  -2.306   0.014  1.00  0.00           H  
HETATM   45  H18 UNL     1      -2.701  -0.474   1.932  1.00  0.00           H  
HETATM   46  H19 UNL     1      -4.219   0.179   3.389  1.00  0.00           H  
HETATM   47  H20 UNL     1      -5.998  -0.062   3.075  1.00  0.00           H  
HETATM   48  H21 UNL     1      -5.117   1.470   2.579  1.00  0.00           H  
HETATM   49  H22 UNL     1      -5.642  -1.418  -0.181  1.00  0.00           H  
HETATM   50  H23 UNL     1      -5.773   0.410  -0.395  1.00  0.00           H  
HETATM   51  H24 UNL     1      -6.714  -0.389   0.865  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   22
CONECT    4    5   31
CONECT    5    6    7    7
CONECT    6   32
CONECT    7    8   19
CONECT    8    9   33   34
CONECT    9   10   10   11
CONECT   11   12   12   17
CONECT   12   13   35
CONECT   13   14   14   36
CONECT   14   15   16
CONECT   15   37
CONECT   16   17   17   38
CONECT   17   18
CONECT   18   39
CONECT   19   20   22   22
CONECT   20   21
CONECT   21   40   41   42
CONECT   22   23
CONECT   23   24   43   44
CONECT   24   25   25   45
CONECT   25   26   27
CONECT   26   46   47   48
CONECT   27   49   50   51
END

HMDB0035182
     RDKit          3D
Licoriphenone
 51 52  0  0  0  0  0  0  0  0999 V2000
   -3.7125    2.3012   -2.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972    1.1292   -1.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0938    0.6840   -1.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703    1.4296   -1.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394    1.0018   -1.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779    1.7298   -2.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129   -0.1740   -1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052   -0.6151   -1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240    0.2110   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545    1.1400    0.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400   -0.0143    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957   -1.0228   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0251   -1.2827   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117   -0.5287    0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0505   -0.8134    0.9604 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0745    0.4832    1.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277    0.7264    1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0539    1.7302    1.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850   -0.9218   -0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703   -2.0638    0.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374   -2.1478    1.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7987   -0.4725   -0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271   -1.2371   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387   -0.6253    1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6742   -0.2440    1.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0528    0.3634    2.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7144   -0.4342    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904    3.1470   -1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4432    2.2311   -3.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7819    2.5157   -2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3212    2.3476   -2.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1151    2.5707   -2.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026   -1.7010   -0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318   -0.4333   -2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459   -1.6213   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353   -2.0735   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5612   -0.2660    1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6226    1.0702    2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5555    2.2832    2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726   -3.1917    1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7350   -1.9726    2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120   -1.4106    1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7591   -1.2379   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553   -2.3058    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7010   -0.4738    1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2192    0.1786    3.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9975   -0.0616    3.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1169    1.4699    2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6419   -1.4181   -0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7733    0.4105   -0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7143   -0.3894    0.8654 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  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 22  3  1  0
 17 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 18 39  1  0
 21 40  1  0
 21 41  1  0
 21 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 26 46  1  0
 26 47  1  0
 26 48  1  0
 27 49  1  0
 27 50  1  0
 27 51  1  0
M  END

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Synonyms

Not Available

Chemical Formula

C₂₁H₂₄O₆

Average Molecular Weight

372.4117

Monoisotopic Molecular Weight

372.1572885

IUPAC Name

1-(2,4-dihydroxyphenyl)-2-[6-hydroxy-2,4-dimethoxy-3-(3-methylbut-2-en-1-yl)phenyl]ethan-1-one

Traditional Name

1-(2,4-dihydroxyphenyl)-2-[6-hydroxy-2,4-dimethoxy-3-(3-methylbut-2-en-1-yl)phenyl]ethanone

CAS Registry Number

129280-36-0

SMILES

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

InChI Identifier

InChI=1S/C21H24O6/c1-12(2)5-7-15-20(26-3)11-19(25)16(21(15)27-4)10-18(24)14-8-6-13(22)9-17(14)23/h5-6,8-9,11,22-23,25H,7,10H2,1-4H3

InChI Key

LXLBPEZCZLGOGJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Alkyl-phenylketone
Methoxyphenol
Dimethoxybenzene
M-dimethoxybenzene
Phenylketone
Anisole
Methoxybenzene
Benzoyl
Aryl alkyl ketone
Aryl ketone
Resorcinol
Phenol ether
Phenoxy compound
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Ketone
Ether
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0035182)

Cellular substructure

Membrane (HMDB: HMDB0035182)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035182)

Source

Exogenous

Food

Food (HMDB: HMDB0035182)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Plant (HMDB: HMDB0035182)

Not Available

Nutrient (HMDB: HMDB0035182)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	136 - 138 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.59 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	3.35	ALOGPS
logP	4.52	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.85	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	104.29 m³·mol⁻¹	ChemAxon
Polarizability	39.41 Å³	ChemAxon
Number of Rings	2	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]+	188.647	31661259
DarkChem	[M-H]-	187.207	31661259
DeepCCS	[M+H]+	195.769	30932474
DeepCCS	[M-H]-	193.411	30932474
DeepCCS	[M-2H]-	226.979	30932474
DeepCCS	[M+Na]+	202.208	30932474
AllCCS	[M+H]+	190.7	32859911
AllCCS	[M+H-H2O]+	187.6	32859911
AllCCS	[M+NH4]+	193.5	32859911
AllCCS	[M+Na]+	194.3	32859911
AllCCS	[M-H]-	191.5	32859911
AllCCS	[M+Na-2H]-	191.6	32859911
AllCCS	[M+HCOO]-	191.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Licoriphenone	COC1=C(CC=C(C)C)C(OC)=C(CC(=O)C2=C(O)C=C(O)C=C2)C(O)=C1	4595.1	Standard polar	33892256
Licoriphenone	COC1=C(CC=C(C)C)C(OC)=C(CC(=O)C2=C(O)C=C(O)C=C2)C(O)=C1	3050.0	Standard non polar	33892256
Licoriphenone	COC1=C(CC=C(C)C)C(OC)=C(CC(=O)C2=C(O)C=C(O)C=C2)C(O)=C1	3326.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Licoriphenone,1TMS,isomer #1	COC1=CC(O)=C(CC(=O)C2=CC=C(O)C=C2O[Si](C)(C)C)C(OC)=C1CC=C(C)C	3085.6	Semi standard non polar	33892256
Licoriphenone,1TMS,isomer #2	COC1=CC(O)=C(CC(=O)C2=CC=C(O[Si](C)(C)C)C=C2O)C(OC)=C1CC=C(C)C	3042.3	Semi standard non polar	33892256
Licoriphenone,1TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C(CC(=O)C2=CC=C(O)C=C2O)C(OC)=C1CC=C(C)C	3037.8	Semi standard non polar	33892256
Licoriphenone,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C(CC(=O)C2=CC=C(O)C=C2O[Si](C)(C)C)C(OC)=C1CC=C(C)C	2987.5	Semi standard non polar	33892256
Licoriphenone,2TMS,isomer #2	COC1=CC(O)=C(CC(=O)C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(OC)=C1CC=C(C)C	2999.0	Semi standard non polar	33892256
Licoriphenone,2TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C(CC(=O)C2=CC=C(O[Si](C)(C)C)C=C2O)C(OC)=C1CC=C(C)C	2998.0	Semi standard non polar	33892256
Licoriphenone,3TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C(CC(=O)C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(OC)=C1CC=C(C)C	3015.5	Semi standard non polar	33892256
Licoriphenone,1TBDMS,isomer #1	COC1=CC(O)=C(CC(=O)C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)C(OC)=C1CC=C(C)C	3345.4	Semi standard non polar	33892256
Licoriphenone,1TBDMS,isomer #2	COC1=CC(O)=C(CC(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)C(OC)=C1CC=C(C)C	3311.6	Semi standard non polar	33892256
Licoriphenone,1TBDMS,isomer #3	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(CC(=O)C2=CC=C(O)C=C2O)C(OC)=C1CC=C(C)C	3293.2	Semi standard non polar	33892256
Licoriphenone,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(CC(=O)C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)C(OC)=C1CC=C(C)C	3463.8	Semi standard non polar	33892256
Licoriphenone,2TBDMS,isomer #2	COC1=CC(O)=C(CC(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C(OC)=C1CC=C(C)C	3469.4	Semi standard non polar	33892256
Licoriphenone,2TBDMS,isomer #3	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(CC(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)C(OC)=C1CC=C(C)C	3476.2	Semi standard non polar	33892256
Licoriphenone,3TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(CC(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C(OC)=C1CC=C(C)C	3638.4	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 - Licoriphenone GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1944000000-4f809bfa9008eead172a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licoriphenone GC-MS (3 TMS) - 70eV, Positive	splash10-0089-1171090000-af8fe93cc2a2c782dd15	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licoriphenone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licoriphenone 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 - Licoriphenone 10V, Positive-QTOF	splash10-00di-0119000000-1966732b4ec0c275b45e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoriphenone 20V, Positive-QTOF	splash10-000i-2933000000-5bfeee04ea47d280bd1b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoriphenone 40V, Positive-QTOF	splash10-000i-5930000000-c4b8d5e427daf0810cf1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoriphenone 10V, Negative-QTOF	splash10-00di-0109000000-44c5418ae8e29bc45172	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoriphenone 20V, Negative-QTOF	splash10-0kmi-0239000000-119b2069d9d89adea66e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoriphenone 40V, Negative-QTOF	splash10-0pb9-1922000000-924eb0c7d3a03f6dc897	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoriphenone 10V, Negative-QTOF	splash10-00di-0009000000-83e20e887c0b205f3f32	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoriphenone 20V, Negative-QTOF	splash10-000i-0943000000-6fb9678cd6a1726d11ec	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoriphenone 40V, Negative-QTOF	splash10-0gbi-1898000000-61f1883e1494bde1c891	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoriphenone 10V, Positive-QTOF	splash10-00di-0029000000-ce24e62b51ea205a6a28	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoriphenone 20V, Positive-QTOF	splash10-00ri-1943000000-6ff4e3ad0ca42521d8e5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoriphenone 40V, Positive-QTOF	splash10-00or-2941000000-540baad922303830cc6e	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

FDB013824

KNApSAcK ID

C00033113

Chemspider ID

10211376

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21591149

PDB ID

Not Available

ChEBI ID

175788

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1848201

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 Licoriphenone (HMDB0035182)

MOL for HMDB0035182 (Licoriphenone)

3D MOL for HMDB0035182 (Licoriphenone)

3D SDF for HMDB0035182 (Licoriphenone)

3D-SDF for HMDB0035182 (Licoriphenone)

PDB for HMDB0035182 (Licoriphenone)

3D PDB for HMDB0035182 (Licoriphenone)

SMILES for HMDB0035182 (Licoriphenone)

INCHI for HMDB0035182 (Licoriphenone)

Structure for HMDB0035182 (Licoriphenone)

3D Structure for HMDB0035182 (Licoriphenone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra