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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:47:57 UTC

Update Date

2022-03-07 02:55:47 UTC

HMDB ID

HMDB0038479

Secondary Accession Numbers

HMDB38479

Metabolite Identification

Common Name

Licoflavonol

Description

Licoflavonol belongs to the class of organic compounds known as 6-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 6-position. Thus, licoflavonol is considered to be a flavonoid. Licoflavonol has been detected, but not quantified in, herbs and spices. This could make licoflavonol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Licoflavonol.

Structure

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


  Mrv0541 05061310292D          

 26 28  0  0  0  0            999 V2000
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  2  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 16 15  2  0  0  0  0
 17 13  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 11  1  0  0  0  0
 20 19  2  0  0  0  0
 21 12  1  0  0  0  0
 22 14  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 15  1  0  0  0  0
 26 20  1  0  0  0  0
M  END

HMDB0038479
     RDKit          3D
Licoflavonol
 44 46  0  0  0  0  0  0  0  0999 V2000
   -6.0762    0.0970    1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3245    0.6698    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8881    1.9383   -0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    0.1819   -0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5368   -1.0127   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854   -0.7694    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382   -0.1797    1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4724    0.2245    2.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2780    0.0370    1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030   -0.3408    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683   -0.1361    0.5570 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879   -0.4674   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1743   -0.1508   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4427    0.4337    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6937    0.7907    1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7571    0.5543    0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0329    0.9147    1.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5055   -0.0179   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2231   -0.3765   -0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4099   -1.0728   -1.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3063   -1.4422   -2.5008 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406   -1.3203   -1.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269   -1.8689   -2.7664 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426   -0.9564   -0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009   -1.1689   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355   -1.7623   -1.9556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8621   -0.9853    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7490    0.5879    2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1748    0.2637    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9929    2.7025    0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1937    2.3532   -1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8633    1.7122   -1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790    0.7136   -1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9583   -1.3678    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322   -1.8861   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4601    0.0684    2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976    0.5116    2.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    0.6438    1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8565    1.2397    2.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6107    0.2414    1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308   -0.2118   -1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1229   -0.8214   -1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890   -1.8818   -3.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134   -2.0934   -2.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25  6  1  0
 24 10  1  0
 19 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  8 36  1  0
  9 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 26 44  1  0
M  END


  Mrv0541 05061310292D          

 26 28  0  0  0  0            999 V2000
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  2  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 16 15  2  0  0  0  0
 17 13  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 11  1  0  0  0  0
 20 19  2  0  0  0  0
 21 12  1  0  0  0  0
 22 14  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 15  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038479

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(O)C2=C(OC(=C(O)C2=O)C2=CC=C(O)C=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O6/c1-10(2)3-8-13-14(22)9-15-16(17(13)23)18(24)19(25)20(26-15)11-4-6-12(21)7-5-11/h3-7,9,21-23,25H,8H2,1-2H3

> <INCHI_KEY>
TVMHBSODLWMMMV-UHFFFAOYSA-N

> <FORMULA>
C20H18O6

> <MOLECULAR_WEIGHT>
354.3533

> <EXACT_MASS>
354.110338308

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.369762337670096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
4.188431785

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.363029695231184

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.258510615459729

> <JCHEM_PKA_STRONGEST_BASIC>
-3.782978426920434

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
99.12409999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
licoflavonol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038479
     RDKit          3D
Licoflavonol
 44 46  0  0  0  0  0  0  0  0999 V2000
   -6.0762    0.0970    1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3245    0.6698    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8881    1.9383   -0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    0.1819   -0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5368   -1.0127   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854   -0.7694    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382   -0.1797    1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4724    0.2245    2.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2780    0.0370    1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030   -0.3408    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683   -0.1361    0.5570 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879   -0.4674   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1743   -0.1508   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4427    0.4337    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6937    0.7907    1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7571    0.5543    0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0329    0.9147    1.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5055   -0.0179   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2231   -0.3765   -0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4099   -1.0728   -1.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3063   -1.4422   -2.5008 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406   -1.3203   -1.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269   -1.8689   -2.7664 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426   -0.9564   -0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009   -1.1689   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355   -1.7623   -1.9556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8621   -0.9853    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7490    0.5879    2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1748    0.2637    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9929    2.7025    0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1937    2.3532   -1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8633    1.7122   -1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790    0.7136   -1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9583   -1.3678    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322   -1.8861   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4601    0.0684    2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976    0.5116    2.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    0.6438    1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8565    1.2397    2.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6107    0.2414    1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308   -0.2118   -1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1229   -0.8214   -1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890   -1.8818   -3.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134   -2.0934   -2.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25  6  1  0
 24 10  1  0
 19 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  8 36  1  0
  9 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 26 44  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      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -3.080   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       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3    8   10                                                       
CONECT    4    6   11                                                       
CONECT    5    7   11                                                       
CONECT    6    4   12                                                       
CONECT    7    5   12                                                       
CONECT    8    3   13                                                       
CONECT    9   14   15                                                       
CONECT   10    1    2    3                                                  
CONECT   11    4    5   20                                                  
CONECT   12    6    7   21                                                  
CONECT   13    8   14   17                                                  
CONECT   14    9   13   22                                                  
CONECT   15    9   16   26                                                  
CONECT   16   15   17   18                                                  
CONECT   17   13   16   23                                                  
CONECT   18   16   19   24                                                  
CONECT   19   18   20   25                                                  
CONECT   20   11   19   26                                                  
CONECT   21   12                                                            
CONECT   22   14                                                            
CONECT   23   17                                                            
CONECT   24   18                                                            
CONECT   25   19                                                            
CONECT   26   15   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0038479
HETATM    1  C1  UNL     1      -6.076   0.097   1.140  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.324   0.670   0.004  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.888   1.938  -0.606  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.244   0.182  -0.493  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.537  -1.013  -0.055  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.085  -0.769   0.186  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.638  -0.180   1.305  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.472   0.224   2.349  1.00  0.00           O  
HETATM    9  C8  UNL     1      -0.278   0.037   1.431  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.603  -0.341   0.437  1.00  0.00           C  
HETATM   11  O2  UNL     1       1.868  -0.136   0.557  1.00  0.00           O  
HETATM   12  C10 UNL     1       2.788  -0.467  -0.354  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.174  -0.151  -0.033  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.443   0.434   1.211  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.694   0.791   1.641  1.00  0.00           C  
HETATM   16  C14 UNL     1       6.757   0.554   0.783  1.00  0.00           C  
HETATM   17  O3  UNL     1       8.033   0.915   1.212  1.00  0.00           O  
HETATM   18  C15 UNL     1       6.505  -0.018  -0.439  1.00  0.00           C  
HETATM   19  C16 UNL     1       5.223  -0.377  -0.864  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.410  -1.073  -1.520  1.00  0.00           C  
HETATM   21  O4  UNL     1       3.306  -1.442  -2.501  1.00  0.00           O  
HETATM   22  C18 UNL     1       1.041  -1.320  -1.703  1.00  0.00           C  
HETATM   23  O5  UNL     1       0.727  -1.869  -2.766  1.00  0.00           O  
HETATM   24  C19 UNL     1       0.143  -0.956  -0.730  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.201  -1.169  -0.852  1.00  0.00           C  
HETATM   26  O6  UNL     1      -1.736  -1.762  -1.956  1.00  0.00           O  
HETATM   27  H1  UNL     1      -5.862  -0.985   1.195  1.00  0.00           H  
HETATM   28  H2  UNL     1      -5.749   0.588   2.082  1.00  0.00           H  
HETATM   29  H3  UNL     1      -7.175   0.264   0.987  1.00  0.00           H  
HETATM   30  H4  UNL     1      -5.993   2.703   0.174  1.00  0.00           H  
HETATM   31  H5  UNL     1      -5.194   2.353  -1.367  1.00  0.00           H  
HETATM   32  H6  UNL     1      -6.863   1.712  -1.047  1.00  0.00           H  
HETATM   33  H7  UNL     1      -3.779   0.714  -1.356  1.00  0.00           H  
HETATM   34  H8  UNL     1      -3.958  -1.368   0.902  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.632  -1.886  -0.756  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.460   0.068   2.290  1.00  0.00           H  
HETATM   37  H11 UNL     1       0.098   0.512   2.326  1.00  0.00           H  
HETATM   38  H12 UNL     1       3.636   0.644   1.931  1.00  0.00           H  
HETATM   39  H13 UNL     1       5.857   1.240   2.609  1.00  0.00           H  
HETATM   40  H14 UNL     1       8.611   0.241   1.726  1.00  0.00           H  
HETATM   41  H15 UNL     1       7.331  -0.212  -1.129  1.00  0.00           H  
HETATM   42  H16 UNL     1       5.123  -0.821  -1.850  1.00  0.00           H  
HETATM   43  H17 UNL     1       3.089  -1.882  -3.360  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.313  -2.093  -2.742  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4    4
CONECT    3   30   31   32
CONECT    4    5   33
CONECT    5    6   34   35
CONECT    6    7    7   25
CONECT    7    8    9
CONECT    8   36
CONECT    9   10   10   37
CONECT   10   11   24
CONECT   11   12
CONECT   12   13   20   20
CONECT   13   14   14   19
CONECT   14   15   38
CONECT   15   16   16   39
CONECT   16   17   18
CONECT   17   40
CONECT   18   19   19   41
CONECT   19   42
CONECT   20   21   22
CONECT   21   43
CONECT   22   23   23   24
CONECT   24   25   25
CONECT   25   26
CONECT   26   44
END

HMDB0038479
     RDKit          3D
Licoflavonol
 44 46  0  0  0  0  0  0  0  0999 V2000
   -6.0762    0.0970    1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3245    0.6698    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8881    1.9383   -0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    0.1819   -0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5368   -1.0127   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854   -0.7694    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382   -0.1797    1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4724    0.2245    2.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2780    0.0370    1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030   -0.3408    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683   -0.1361    0.5570 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879   -0.4674   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1743   -0.1508   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4427    0.4337    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6937    0.7907    1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7571    0.5543    0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0329    0.9147    1.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5055   -0.0179   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2231   -0.3765   -0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4099   -1.0728   -1.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3063   -1.4422   -2.5008 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406   -1.3203   -1.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269   -1.8689   -2.7664 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426   -0.9564   -0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009   -1.1689   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355   -1.7623   -1.9556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8621   -0.9853    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7490    0.5879    2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1748    0.2637    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9929    2.7025    0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1937    2.3532   -1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8633    1.7122   -1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790    0.7136   -1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9583   -1.3678    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322   -1.8861   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4601    0.0684    2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976    0.5116    2.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    0.6438    1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8565    1.2397    2.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6107    0.2414    1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308   -0.2118   -1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1229   -0.8214   -1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890   -1.8818   -3.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134   -2.0934   -2.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25  6  1  0
 24 10  1  0
 19 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  8 36  1  0
  9 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 26 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one	HMDB
3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9ci	HMDB
4',5,7-Trihydroxy-6-prenylflavonol	HMDB

Chemical Formula

C₂₀H₁₈O₆

Average Molecular Weight

354.3533

Monoisotopic Molecular Weight

354.110338308

IUPAC Name

3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

Traditional Name

licoflavonol

CAS Registry Number

60197-60-6

SMILES

CC(C)=CCC1=C(O)C2=C(OC(=C(O)C2=O)C2=CC=C(O)C=C2)C=C1O

InChI Identifier

InChI=1S/C20H18O6/c1-10(2)3-8-13-14(22)9-15-16(17(13)23)18(24)19(25)20(26-15)11-4-6-12(21)7-5-11/h3-7,9,21-23,25H,8H2,1-2H3

InChI Key

TVMHBSODLWMMMV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

6-prenylated flavones

Alternative Parents

Substituents

6-prenylated flavone
3-hydroxyflavone
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Polyol
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111978 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038479)

Cellular substructure

Membrane (HMDB: HMDB0038479)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038479)

Source

Exogenous

Food

Food (HMDB: HMDB0038479)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0038479)

Not Available

Nutrient (HMDB: HMDB0038479)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	185 - 187 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	4.61 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	0.018 g/L	ALOGPS
logP	3.21	ALOGPS
logP	4.19	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	6.26	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	99.12 m³·mol⁻¹	ChemAxon
Polarizability	37.37 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
DeepCCS	[M+H]+	179.698	30932474
DeepCCS	[M-H]-	177.34	30932474
DeepCCS	[M-2H]-	211.298	30932474
DeepCCS	[M+Na]+	186.526	30932474
AllCCS	[M+H]+	185.6	32859911
AllCCS	[M+H-H2O]+	182.4	32859911
AllCCS	[M+NH4]+	188.6	32859911
AllCCS	[M+Na]+	189.4	32859911
AllCCS	[M-H]-	181.8	32859911
AllCCS	[M+Na-2H]-	181.3	32859911
AllCCS	[M+HCOO]-	180.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Licoflavonol	CC(C)=CCC1=C(O)C2=C(OC(=C(O)C2=O)C2=CC=C(O)C=C2)C=C1O	5200.3	Standard polar	33892256
Licoflavonol	CC(C)=CCC1=C(O)C2=C(OC(=C(O)C2=O)C2=CC=C(O)C=C2)C=C1O	3263.7	Standard non polar	33892256
Licoflavonol	CC(C)=CCC1=C(O)C2=C(OC(=C(O)C2=O)C2=CC=C(O)C=C2)C=C1O	3491.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Licoflavonol,1TMS,isomer #1	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O)C=C3)=C(O)C(=O)C2=C1O[Si](C)(C)C	3426.3	Semi standard non polar	33892256
Licoflavonol,1TMS,isomer #2	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O)C=C3)=C(O[Si](C)(C)C)C(=O)C2=C1O	3420.7	Semi standard non polar	33892256
Licoflavonol,1TMS,isomer #3	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3)=C(O)C(=O)C2=C1O	3486.8	Semi standard non polar	33892256
Licoflavonol,1TMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C=C3)=C(O)C(=O)C2=C1O	3488.8	Semi standard non polar	33892256
Licoflavonol,2TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C=C3)=C(O)C(=O)C2=C1O[Si](C)(C)C	3332.1	Semi standard non polar	33892256
Licoflavonol,2TMS,isomer #2	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3)=C(O)C(=O)C2=C1O[Si](C)(C)C	3324.6	Semi standard non polar	33892256
Licoflavonol,2TMS,isomer #3	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O)C=C3)=C(O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	3287.5	Semi standard non polar	33892256
Licoflavonol,2TMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C=C3)=C(O[Si](C)(C)C)C(=O)C2=C1O	3311.0	Semi standard non polar	33892256
Licoflavonol,2TMS,isomer #5	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3)=C(O[Si](C)(C)C)C(=O)C2=C1O	3321.8	Semi standard non polar	33892256
Licoflavonol,2TMS,isomer #6	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3)=C(O)C(=O)C2=C1O	3372.2	Semi standard non polar	33892256
Licoflavonol,3TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3)=C(O)C(=O)C2=C1O[Si](C)(C)C	3287.8	Semi standard non polar	33892256
Licoflavonol,3TMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C=C3)=C(O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	3230.7	Semi standard non polar	33892256
Licoflavonol,3TMS,isomer #3	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3)=C(O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	3227.7	Semi standard non polar	33892256
Licoflavonol,3TMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3)=C(O[Si](C)(C)C)C(=O)C2=C1O	3264.4	Semi standard non polar	33892256
Licoflavonol,4TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3)=C(O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	3279.7	Semi standard non polar	33892256
Licoflavonol,1TBDMS,isomer #1	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O)C=C3)=C(O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3692.7	Semi standard non polar	33892256
Licoflavonol,1TBDMS,isomer #2	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O)C=C3)=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	3689.8	Semi standard non polar	33892256
Licoflavonol,1TBDMS,isomer #3	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C(O)C(=O)C2=C1O	3713.9	Semi standard non polar	33892256
Licoflavonol,1TBDMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C=C3)=C(O)C(=O)C2=C1O	3733.1	Semi standard non polar	33892256
Licoflavonol,2TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C=C3)=C(O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3856.8	Semi standard non polar	33892256
Licoflavonol,2TBDMS,isomer #2	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C(O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3845.1	Semi standard non polar	33892256
Licoflavonol,2TBDMS,isomer #3	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O)C=C3)=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3819.0	Semi standard non polar	33892256
Licoflavonol,2TBDMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C=C3)=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	3847.4	Semi standard non polar	33892256
Licoflavonol,2TBDMS,isomer #5	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	3864.8	Semi standard non polar	33892256
Licoflavonol,2TBDMS,isomer #6	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C(O)C(=O)C2=C1O	3884.1	Semi standard non polar	33892256
Licoflavonol,3TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C(O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4072.8	Semi standard non polar	33892256
Licoflavonol,3TBDMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C=C3)=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3943.5	Semi standard non polar	33892256
Licoflavonol,3TBDMS,isomer #3	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3968.8	Semi standard non polar	33892256
Licoflavonol,3TBDMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	4039.1	Semi standard non polar	33892256
Licoflavonol,4TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4164.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Licoflavonol GC-MS (Non-derivatized) - 70eV, Positive	splash10-004u-3039000000-183dc706a98c626c477b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licoflavonol GC-MS (4 TMS) - 70eV, Positive	splash10-004i-1000049000-e489cfd57a80662ca3ba	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licoflavonol 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 - Licoflavonol 10V, Positive-QTOF	splash10-0a4i-0019000000-d8c640c9acec68b50410	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoflavonol 20V, Positive-QTOF	splash10-05mk-4069000000-43380ae555389ce529f3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoflavonol 40V, Positive-QTOF	splash10-0100-6920000000-55834342d4fa547a52bc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoflavonol 10V, Negative-QTOF	splash10-0udi-0019000000-1df2a7cc85a66e265345	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoflavonol 20V, Negative-QTOF	splash10-0udi-1139000000-71accf4da223a86aa27b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoflavonol 40V, Negative-QTOF	splash10-054o-2911000000-9e28025ba9cf9ff708d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoflavonol 10V, Negative-QTOF	splash10-0udi-0009000000-d107cce4cd92eaf9a31e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoflavonol 20V, Negative-QTOF	splash10-0udi-0049000000-65698d2a734eb4d92652	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoflavonol 40V, Negative-QTOF	splash10-0gi3-3493000000-204240cd34fe0a8989b7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoflavonol 10V, Positive-QTOF	splash10-0a4i-0009000000-b1e99b126fa654ba9739	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoflavonol 20V, Positive-QTOF	splash10-0a4i-0009000000-4ad7ea5de243b6382682	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoflavonol 40V, Positive-QTOF	splash10-05fr-2194000000-89057208954378d066e9	2021-09-25	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

FDB017843

KNApSAcK ID

C00004993

Chemspider ID

4587692

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5481964

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1868661

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 Licoflavonol (HMDB0038479)

MOL for HMDB0038479 (Licoflavonol)

3D MOL for HMDB0038479 (Licoflavonol)

3D SDF for HMDB0038479 (Licoflavonol)

3D-SDF for HMDB0038479 (Licoflavonol)

PDB for HMDB0038479 (Licoflavonol)

3D PDB for HMDB0038479 (Licoflavonol)

SMILES for HMDB0038479 (Licoflavonol)

INCHI for HMDB0038479 (Licoflavonol)

Structure for HMDB0038479 (Licoflavonol)

3D Structure for HMDB0038479 (Licoflavonol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra