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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:29:21 UTC

Update Date

2022-03-07 02:55:15 UTC

HMDB ID

HMDB0037249

Secondary Accession Numbers

HMDB37249

Metabolite Identification

Common Name

Isolicoflavonol

Description

Isolicoflavonol belongs to the class of organic compounds known as 3'-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 3'-position. Thus, isolicoflavonol is considered to be a flavonoid. Isolicoflavonol has been detected, but not quantified in, herbs and spices. This could make isolicoflavonol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Isolicoflavonol.

Structure

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


  Mrv0541 05061309402D          

 26 28  0  0  0  0            999 V2000
    3.5724    3.7125    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
    4.2868    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    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
    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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  4  3  1  0  0  0  0
  6  5  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  1  0  0  0  0
 11  7  2  0  0  0  0
 12  5  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  6  2  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 12  1  0  0  0  0
 20 19  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 18  2  0  0  0  0
 25 19  1  0  0  0  0
 26 16  1  0  0  0  0
 26 20  1  0  0  0  0
M  END

HMDB0037249
     RDKit          3D
Isolicoflavonol
 44 46  0  0  0  0  0  0  0  0999 V2000
    6.0982   -0.3332   -1.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3559    0.1263   -0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1003    0.2361    0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0828    0.4367   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133    0.9028    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276    0.0631    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871    0.5214    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622   -0.1886    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909    0.2226   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6926   -0.6088    0.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9274   -0.4096   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8931   -1.3755    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2054   -1.1594   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1736   -2.1176   -0.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5901    0.0038   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6176    0.9828   -1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0382    2.1231   -1.7972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2901    0.7707   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056    1.6891   -1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661    2.7786   -1.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0079    1.3970   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319    2.3246   -0.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2369   -1.4393    0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -1.9418    1.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825   -1.1632    1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2808   -1.6515    1.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1841   -0.4206   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7614   -1.3260   -2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    0.4216   -2.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4899    1.2641    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4916   -0.1127    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9601   -0.5025    0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159    0.3334   -1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8389    1.0026    1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8519    1.9570    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725    1.4862   -0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991   -2.2995    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3339   -2.8038   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6325    0.1756   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6508    2.9475   -2.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    3.1922   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469   -2.0325    1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9874   -2.9156    1.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3046   -2.5572    2.1661 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
  8 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  6  1  0
 21  9  2  0
 18 11  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
  7 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 26 44  1  0
M  END


  Mrv0541 05061309402D          

 26 28  0  0  0  0            999 V2000
    3.5724    3.7125    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
    4.2868    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    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
    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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  4  3  1  0  0  0  0
  6  5  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  1  0  0  0  0
 11  7  2  0  0  0  0
 12  5  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  6  2  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 12  1  0  0  0  0
 20 19  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 18  2  0  0  0  0
 25 19  1  0  0  0  0
 26 16  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037249

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=CC(=CC=C1O)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1

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

> <INCHI_KEY>
PGCKDCPTJAQQSQ-UHFFFAOYSA-N

> <FORMULA>
C20H18O6

> <MOLECULAR_WEIGHT>
354.3533

> <EXACT_MASS>
354.110338308

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.17250861315075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-4H-chromen-4-one

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
4.188431785

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.259344670644314

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.440431728767336

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7832838971312706

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
99.12409999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isolicoflavonol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037249
     RDKit          3D
Isolicoflavonol
 44 46  0  0  0  0  0  0  0  0999 V2000
    6.0982   -0.3332   -1.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3559    0.1263   -0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1003    0.2361    0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0828    0.4367   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133    0.9028    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276    0.0631    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871    0.5214    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622   -0.1886    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909    0.2226   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6926   -0.6088    0.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9274   -0.4096   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8931   -1.3755    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2054   -1.1594   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1736   -2.1176   -0.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5901    0.0038   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6176    0.9828   -1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0382    2.1231   -1.7972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2901    0.7707   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056    1.6891   -1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661    2.7786   -1.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0079    1.3970   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319    2.3246   -0.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2369   -1.4393    0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -1.9418    1.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825   -1.1632    1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2808   -1.6515    1.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1841   -0.4206   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7614   -1.3260   -2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    0.4216   -2.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4899    1.2641    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4916   -0.1127    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9601   -0.5025    0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159    0.3334   -1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8389    1.0026    1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8519    1.9570    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725    1.4862   -0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991   -2.2995    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3339   -2.8038   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6325    0.1756   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6508    2.9475   -2.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    3.1922   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469   -2.0325    1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9874   -2.9156    1.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3046   -2.5572    2.1661 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
  8 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  6  1  0
 21  9  2  0
 18 11  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
  7 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 22 41  1  0
 23 42  1  0
 24 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       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   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       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -2.310   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       8.002   6.160   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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   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      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.336   2.310   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    4   10                                                       
CONECT    4    3   11                                                       
CONECT    5    6   12                                                       
CONECT    6    5   14                                                       
CONECT    7   11   12                                                       
CONECT    8   13   15                                                       
CONECT    9   13   16                                                       
CONECT   10    1    2    3                                                  
CONECT   11    4    7   14                                                  
CONECT   12    5    7   20                                                  
CONECT   13    8    9   21                                                  
CONECT   14    6   11   22                                                  
CONECT   15    8   17   23                                                  
CONECT   16    9   17   26                                                  
CONECT   17   15   16   18                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20   25                                                  
CONECT   20   12   19   26                                                  
CONECT   21   13                                                            
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24   18                                                            
CONECT   25   19                                                            
CONECT   26   16   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0037249
HETATM    1  C1  UNL     1       6.098  -0.333  -1.773  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.356   0.126  -0.560  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.100   0.236   0.709  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.083   0.437  -0.633  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.213   0.903   0.472  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.028   0.063   0.664  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.787   0.521   0.215  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.362  -0.189   0.349  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.691   0.223  -0.093  1.00  0.00           C  
HETATM   10  O1  UNL     1      -2.693  -0.609   0.106  1.00  0.00           O  
HETATM   11  C10 UNL     1      -3.927  -0.410  -0.219  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.893  -1.375   0.048  1.00  0.00           C  
HETATM   13  C12 UNL     1      -6.205  -1.159  -0.301  1.00  0.00           C  
HETATM   14  O2  UNL     1      -7.174  -2.118  -0.039  1.00  0.00           O  
HETATM   15  C13 UNL     1      -6.590   0.004  -0.915  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.618   0.983  -1.187  1.00  0.00           C  
HETATM   17  O3  UNL     1      -6.038   2.123  -1.797  1.00  0.00           O  
HETATM   18  C15 UNL     1      -4.290   0.771  -0.838  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.306   1.689  -1.080  1.00  0.00           C  
HETATM   20  O4  UNL     1      -3.566   2.779  -1.637  1.00  0.00           O  
HETATM   21  C17 UNL     1      -2.008   1.397  -0.700  1.00  0.00           C  
HETATM   22  O5  UNL     1      -1.032   2.325  -0.947  1.00  0.00           O  
HETATM   23  C18 UNL     1      -0.237  -1.439   0.978  1.00  0.00           C  
HETATM   24  C19 UNL     1       0.943  -1.942   1.437  1.00  0.00           C  
HETATM   25  C20 UNL     1       2.082  -1.163   1.269  1.00  0.00           C  
HETATM   26  O6  UNL     1       3.281  -1.652   1.724  1.00  0.00           O  
HETATM   27  H1  UNL     1       7.184  -0.421  -1.566  1.00  0.00           H  
HETATM   28  H2  UNL     1       5.761  -1.326  -2.127  1.00  0.00           H  
HETATM   29  H3  UNL     1       6.027   0.422  -2.608  1.00  0.00           H  
HETATM   30  H4  UNL     1       6.490   1.264   0.883  1.00  0.00           H  
HETATM   31  H5  UNL     1       5.492  -0.113   1.560  1.00  0.00           H  
HETATM   32  H6  UNL     1       6.960  -0.503   0.657  1.00  0.00           H  
HETATM   33  H7  UNL     1       3.616   0.333  -1.640  1.00  0.00           H  
HETATM   34  H8  UNL     1       3.839   1.003   1.380  1.00  0.00           H  
HETATM   35  H9  UNL     1       2.852   1.957   0.258  1.00  0.00           H  
HETATM   36  H10 UNL     1       0.772   1.486  -0.256  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.599  -2.299   0.535  1.00  0.00           H  
HETATM   38  H12 UNL     1      -7.334  -2.804  -0.763  1.00  0.00           H  
HETATM   39  H13 UNL     1      -7.632   0.176  -1.193  1.00  0.00           H  
HETATM   40  H14 UNL     1      -5.651   2.947  -2.109  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.264   3.192  -1.394  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.147  -2.032   1.099  1.00  0.00           H  
HETATM   43  H17 UNL     1       0.987  -2.916   1.918  1.00  0.00           H  
HETATM   44  H18 UNL     1       3.305  -2.557   2.166  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   36
CONECT    8    9   23   23
CONECT    9   10   21   21
CONECT   10   11
CONECT   11   12   12   18
CONECT   12   13   37
CONECT   13   14   15   15
CONECT   14   38
CONECT   15   16   39
CONECT   16   17   18   18
CONECT   17   40
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   41
CONECT   23   24   42
CONECT   24   25   25   43
CONECT   25   26
CONECT   26   44
END

HMDB0037249
     RDKit          3D
Isolicoflavonol
 44 46  0  0  0  0  0  0  0  0999 V2000
    6.0982   -0.3332   -1.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3559    0.1263   -0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1003    0.2361    0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0828    0.4367   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133    0.9028    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276    0.0631    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871    0.5214    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622   -0.1886    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909    0.2226   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6926   -0.6088    0.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9274   -0.4096   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8931   -1.3755    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2054   -1.1594   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1736   -2.1176   -0.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5901    0.0038   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6176    0.9828   -1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0382    2.1231   -1.7972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2901    0.7707   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056    1.6891   -1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661    2.7786   -1.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0079    1.3970   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319    2.3246   -0.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2369   -1.4393    0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -1.9418    1.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825   -1.1632    1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2808   -1.6515    1.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1841   -0.4206   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7614   -1.3260   -2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    0.4216   -2.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4899    1.2641    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4916   -0.1127    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9601   -0.5025    0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159    0.3334   -1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8389    1.0026    1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8519    1.9570    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725    1.4862   -0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991   -2.2995    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3339   -2.8038   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6325    0.1756   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6508    2.9475   -2.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    3.1922   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469   -2.0325    1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9874   -2.9156    1.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3046   -2.5572    2.1661 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
  8 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  6  1  0
 21  9  2  0
 18 11  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
  7 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 26 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,5,7-Trihydroxy-2-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]-4H-1-benzopyran-4-one	HMDB
3,5,7-Trihydroxy-2-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]-4H-1-benzopyran-4-one, 9ci	HMDB
4',5,7-Trihydroxy-3'-prenylflavonol	HMDB

Chemical Formula

C₂₀H₁₈O₆

Average Molecular Weight

354.3533

Monoisotopic Molecular Weight

354.110338308

IUPAC Name

3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-4H-chromen-4-one

Traditional Name

isolicoflavonol

CAS Registry Number

94805-83-1

SMILES

CC(C)=CCC1=CC(=CC=C1O)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

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

InChI Key

PGCKDCPTJAQQSQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

3'-prenylated flavones

Alternative Parents

Substituents

3'-prenylated flavone
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 (LMPK12111984 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0037249)

Cellular substructure

Membrane (HMDB: HMDB0037249)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037249)

Source

Exogenous

Food

Food (HMDB: HMDB0037249)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0037249)

Not Available

Nutrient (HMDB: HMDB0037249)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	119 °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	0.013 g/L	ALOGPS
logP	3.42	ALOGPS
logP	4.19	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	6.44	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	37.17 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]+	181.805	30932474
DeepCCS	[M-H]-	179.447	30932474
DeepCCS	[M-2H]-	213.531	30932474
DeepCCS	[M+Na]+	188.785	30932474
AllCCS	[M+H]+	184.8	32859911
AllCCS	[M+H-H2O]+	181.5	32859911
AllCCS	[M+NH4]+	187.8	32859911
AllCCS	[M+Na]+	188.7	32859911
AllCCS	[M-H]-	182.7	32859911
AllCCS	[M+Na-2H]-	182.2	32859911
AllCCS	[M+HCOO]-	181.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isolicoflavonol	CC(C)=CCC1=CC(=CC=C1O)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1	5227.9	Standard polar	33892256
Isolicoflavonol	CC(C)=CCC1=CC(=CC=C1O)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1	3134.7	Standard non polar	33892256
Isolicoflavonol	CC(C)=CCC1=CC(=CC=C1O)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1	3487.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isolicoflavonol,1TMS,isomer #1	CC(C)=CCC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	3506.7	Semi standard non polar	33892256
Isolicoflavonol,1TMS,isomer #2	CC(C)=CCC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	3467.5	Semi standard non polar	33892256
Isolicoflavonol,1TMS,isomer #3	CC(C)=CCC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	3518.9	Semi standard non polar	33892256
Isolicoflavonol,1TMS,isomer #4	CC(C)=CCC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	3581.5	Semi standard non polar	33892256
Isolicoflavonol,2TMS,isomer #1	CC(C)=CCC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	3398.4	Semi standard non polar	33892256
Isolicoflavonol,2TMS,isomer #2	CC(C)=CCC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	3357.4	Semi standard non polar	33892256
Isolicoflavonol,2TMS,isomer #3	CC(C)=CCC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	3334.1	Semi standard non polar	33892256
Isolicoflavonol,2TMS,isomer #4	CC(C)=CCC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	3378.0	Semi standard non polar	33892256
Isolicoflavonol,2TMS,isomer #5	CC(C)=CCC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	3360.4	Semi standard non polar	33892256
Isolicoflavonol,2TMS,isomer #6	CC(C)=CCC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	3460.5	Semi standard non polar	33892256
Isolicoflavonol,3TMS,isomer #1	CC(C)=CCC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	3359.6	Semi standard non polar	33892256
Isolicoflavonol,3TMS,isomer #2	CC(C)=CCC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	3271.5	Semi standard non polar	33892256
Isolicoflavonol,3TMS,isomer #3	CC(C)=CCC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	3252.3	Semi standard non polar	33892256
Isolicoflavonol,3TMS,isomer #4	CC(C)=CCC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	3322.1	Semi standard non polar	33892256
Isolicoflavonol,4TMS,isomer #1	CC(C)=CCC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	3327.5	Semi standard non polar	33892256
Isolicoflavonol,1TBDMS,isomer #1	CC(C)=CCC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	3772.6	Semi standard non polar	33892256
Isolicoflavonol,1TBDMS,isomer #2	CC(C)=CCC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	3765.9	Semi standard non polar	33892256
Isolicoflavonol,1TBDMS,isomer #3	CC(C)=CCC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	3780.0	Semi standard non polar	33892256
Isolicoflavonol,1TBDMS,isomer #4	CC(C)=CCC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	3828.1	Semi standard non polar	33892256
Isolicoflavonol,2TBDMS,isomer #1	CC(C)=CCC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	3935.3	Semi standard non polar	33892256
Isolicoflavonol,2TBDMS,isomer #2	CC(C)=CCC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	3895.4	Semi standard non polar	33892256
Isolicoflavonol,2TBDMS,isomer #3	CC(C)=CCC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	3877.4	Semi standard non polar	33892256
Isolicoflavonol,2TBDMS,isomer #4	CC(C)=CCC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	3942.3	Semi standard non polar	33892256
Isolicoflavonol,2TBDMS,isomer #5	CC(C)=CCC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	3907.8	Semi standard non polar	33892256
Isolicoflavonol,2TBDMS,isomer #6	CC(C)=CCC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	3976.9	Semi standard non polar	33892256
Isolicoflavonol,3TBDMS,isomer #1	CC(C)=CCC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4139.2	Semi standard non polar	33892256
Isolicoflavonol,3TBDMS,isomer #2	CC(C)=CCC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4036.9	Semi standard non polar	33892256
Isolicoflavonol,3TBDMS,isomer #3	CC(C)=CCC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4009.1	Semi standard non polar	33892256
Isolicoflavonol,3TBDMS,isomer #4	CC(C)=CCC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4078.5	Semi standard non polar	33892256
Isolicoflavonol,4TBDMS,isomer #1	CC(C)=CCC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4218.2	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 - Isolicoflavonol GC-MS (Non-derivatized) - 70eV, Positive	splash10-004u-2219000000-e2a52fb7899745e1e7f7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isolicoflavonol GC-MS (4 TMS) - 70eV, Positive	splash10-004i-1000049000-1b7e43f21fea015d79cb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isolicoflavonol 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isolicoflavonol LC-ESI-qTof , Positive-QTOF	splash10-000f-0913000000-dc00e00c75a4f662346f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isolicoflavonol , positive-QTOF	splash10-000j-0591000000-ef7969c2a10e4ca8a2fa	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolicoflavonol 10V, Positive-QTOF	splash10-0a4i-0009000000-5b2adcbaca555dceeef6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolicoflavonol 20V, Positive-QTOF	splash10-07bb-4159000000-68dcde7ffa9e35f9f3f9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolicoflavonol 40V, Positive-QTOF	splash10-0gb9-8921000000-f9fc4d25818e45f48e1a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolicoflavonol 10V, Negative-QTOF	splash10-0udi-0009000000-d6a9b31aff855108711a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolicoflavonol 20V, Negative-QTOF	splash10-0udi-0119000000-c9646a60303d411b82df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolicoflavonol 40V, Negative-QTOF	splash10-056r-3911000000-5443ff65013f949ed562	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolicoflavonol 10V, Positive-QTOF	splash10-0a4i-0009000000-b1e99b126fa654ba9739	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolicoflavonol 20V, Positive-QTOF	splash10-0a4i-0009000000-fdb899c7c4c7161e174a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolicoflavonol 40V, Positive-QTOF	splash10-1000-1903000000-baabd71674cf23228380	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolicoflavonol 10V, Negative-QTOF	splash10-0udi-0009000000-74ddc7cf99b56074bfce	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolicoflavonol 20V, Negative-QTOF	splash10-0udi-0619000000-920464c32fccc95044ab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolicoflavonol 40V, Negative-QTOF	splash10-0udr-1921000000-87be09621dbf80f311ca	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016260

KNApSAcK ID

C00005010

Chemspider ID

4477122

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5318585

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1859531

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 Isolicoflavonol (HMDB0037249)

MOL for HMDB0037249 (Isolicoflavonol)

3D MOL for HMDB0037249 (Isolicoflavonol)

3D SDF for HMDB0037249 (Isolicoflavonol)

3D-SDF for HMDB0037249 (Isolicoflavonol)

PDB for HMDB0037249 (Isolicoflavonol)

3D PDB for HMDB0037249 (Isolicoflavonol)

SMILES for HMDB0037249 (Isolicoflavonol)

INCHI for HMDB0037249 (Isolicoflavonol)

Structure for HMDB0037249 (Isolicoflavonol)

3D Structure for HMDB0037249 (Isolicoflavonol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra