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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:16:19 UTC

Update Date

2022-03-07 02:56:19 UTC

HMDB ID

HMDB0039732

Secondary Accession Numbers

HMDB39732

Metabolite Identification

Common Name

Uralenol

Description

Uralenol 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, uralenol is considered to be a flavonoid. Uralenol has been detected, but not quantified in, herbs and spices. This could make uralenol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Uralenol.

Structure

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


  Mrv0541 05061311222D          

 27 29  0  0  0  0            999 V2000
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    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
    5.0013   -0.4125    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
   -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
    6.4302   -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    0.0000    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
    0.0000   -1.6500    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
    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
    4.2868    0.8250    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
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    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
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 14  6  1  0  0  0  0
 15  8  2  0  0  0  0
 16 13  2  0  0  0  0
 16 15  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  2  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 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  2  0  0  0  0
 26 19  1  0  0  0  0
 27 15  1  0  0  0  0
 27 20  1  0  0  0  0
M  END

HMDB0039732
     RDKit          3D
Uralenol
 45 47  0  0  0  0  0  0  0  0999 V2000
    4.2824   -2.5775   -3.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228   -1.4104   -2.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5148   -0.8872   -2.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575   -0.9166   -2.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398    0.2217   -1.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0240   -0.1310   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065    0.2128   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -0.1116    1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4887    0.3262    1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387    0.9463    0.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892    1.3682   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742    2.0109   -1.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8549    2.4701   -1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2145    3.1193   -2.6039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7706    2.3022   -0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4021    1.6544    0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587    1.5094    1.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1137    1.2008    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935    0.5537    2.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571    0.3573    3.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3564    0.1287    2.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665   -0.5056    3.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415   -0.8052    2.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668   -1.1826    2.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168   -1.8868    3.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985   -0.8392    0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317   -1.2312    0.8577 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142   -3.4726   -2.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539   -2.6632   -4.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1629   -2.4307   -4.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2293   -1.7280   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860   -0.2296   -2.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4888   -0.2944   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   -1.3699   -2.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431    1.0144   -1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646    0.7457   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554    0.7735   -0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8260    2.1386   -2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1782    3.4538   -2.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7870    2.6499   -0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3267    1.1141    2.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048   -0.6495    4.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -1.0909    2.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8481   -2.1147    3.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3066   -1.7435    1.6353 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  1  0
 24 26  2  0
 26 27  1  0
 26  6  1  0
 21  9  2  0
 18 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  7 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 22 42  1  0
 23 43  1  0
 25 44  1  0
 27 45  1  0
M  END


  Mrv0541 05061311222D          

 27 29  0  0  0  0            999 V2000
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    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
    5.0013   -0.4125    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
   -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
    6.4302   -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    0.0000    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
    0.0000   -1.6500    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
    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
    4.2868    0.8250    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
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    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
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 14  6  1  0  0  0  0
 15  8  2  0  0  0  0
 16 13  2  0  0  0  0
 16 15  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  2  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 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  2  0  0  0  0
 26 19  1  0  0  0  0
 27 15  1  0  0  0  0
 27 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039732

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O7/c1-9(2)3-4-10-5-11(6-14(23)17(10)24)20-19(26)18(25)16-13(22)7-12(21)8-15(16)27-20/h3,5-8,21-24,26H,4H2,1-2H3

> <INCHI_KEY>
WOMWVGHYSNATOB-UHFFFAOYSA-N

> <FORMULA>
C20H18O7

> <MOLECULAR_WEIGHT>
370.3527

> <EXACT_MASS>
370.10525293

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.122897640626874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
3.884866463333333

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.285499699838727

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.440508002041303

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8493352054625225

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
101.10499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
uralenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039732
     RDKit          3D
Uralenol
 45 47  0  0  0  0  0  0  0  0999 V2000
    4.2824   -2.5775   -3.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228   -1.4104   -2.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5148   -0.8872   -2.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575   -0.9166   -2.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398    0.2217   -1.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0240   -0.1310   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065    0.2128   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -0.1116    1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4887    0.3262    1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387    0.9463    0.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892    1.3682   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742    2.0109   -1.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8549    2.4701   -1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2145    3.1193   -2.6039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7706    2.3022   -0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4021    1.6544    0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587    1.5094    1.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1137    1.2008    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935    0.5537    2.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571    0.3573    3.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3564    0.1287    2.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665   -0.5056    3.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415   -0.8052    2.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668   -1.1826    2.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168   -1.8868    3.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985   -0.8392    0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317   -1.2312    0.8577 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142   -3.4726   -2.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539   -2.6632   -4.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1629   -2.4307   -4.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2293   -1.7280   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860   -0.2296   -2.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4888   -0.2944   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   -1.3699   -2.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431    1.0144   -1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646    0.7457   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554    0.7735   -0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8260    2.1386   -2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1782    3.4538   -2.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7870    2.6499   -0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3267    1.1141    2.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048   -0.6495    4.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -1.0909    2.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8481   -2.1147    3.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3066   -1.7435    1.6353 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  1  0
 24 26  2  0
 26 27  1  0
 26  6  1  0
 21  9  2  0
 18 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  7 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 22 42  1  0
 23 43  1  0
 25 44  1  0
 27 45  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   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -0.770   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       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -0.770   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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -3.080   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       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       8.002   1.540   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       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3    4    9                                                       
CONECT    4    3   10                                                       
CONECT    5   10   11                                                       
CONECT    6   11   14                                                       
CONECT    7   12   13                                                       
CONECT    8   12   15                                                       
CONECT    9    1    2    3                                                  
CONECT   10    4    5   17                                                  
CONECT   11    5    6   20                                                  
CONECT   12    7    8   21                                                  
CONECT   13    7   16   22                                                  
CONECT   14    6   17   23                                                  
CONECT   15    8   16   27                                                  
CONECT   16   13   15   18                                                  
CONECT   17   10   14   24                                                  
CONECT   18   16   19   25                                                  
CONECT   19   18   20   26                                                  
CONECT   20   11   19   27                                                  
CONECT   21   12                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   17                                                            
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27   15   20                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0039732
HETATM    1  C1  UNL     1       4.282  -2.577  -3.525  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.223  -1.410  -2.582  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.515  -0.887  -2.104  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.058  -0.917  -2.235  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.840   0.222  -1.323  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.024  -0.131  -0.134  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.707   0.213  -0.002  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.077  -0.112   1.116  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.489   0.326   1.097  1.00  0.00           C  
HETATM   10  O1  UNL     1      -1.939   0.946   0.020  1.00  0.00           O  
HETATM   11  C10 UNL     1      -3.189   1.368  -0.071  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.574   2.011  -1.244  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.855   2.470  -1.399  1.00  0.00           C  
HETATM   14  O2  UNL     1      -5.214   3.119  -2.604  1.00  0.00           O  
HETATM   15  C13 UNL     1      -5.771   2.302  -0.402  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.402   1.654   0.794  1.00  0.00           C  
HETATM   17  O3  UNL     1      -6.359   1.509   1.767  1.00  0.00           O  
HETATM   18  C15 UNL     1      -4.114   1.201   0.931  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.693   0.554   2.089  1.00  0.00           C  
HETATM   20  O4  UNL     1      -4.457   0.357   3.046  1.00  0.00           O  
HETATM   21  C17 UNL     1      -2.356   0.129   2.128  1.00  0.00           C  
HETATM   22  O5  UNL     1      -1.966  -0.506   3.280  1.00  0.00           O  
HETATM   23  C18 UNL     1       0.541  -0.805   2.099  1.00  0.00           C  
HETATM   24  C19 UNL     1       1.867  -1.183   2.028  1.00  0.00           C  
HETATM   25  O6  UNL     1       2.417  -1.887   3.075  1.00  0.00           O  
HETATM   26  C20 UNL     1       2.598  -0.839   0.905  1.00  0.00           C  
HETATM   27  O7  UNL     1       3.932  -1.231   0.858  1.00  0.00           O  
HETATM   28  H1  UNL     1       4.414  -3.473  -2.884  1.00  0.00           H  
HETATM   29  H2  UNL     1       3.354  -2.663  -4.137  1.00  0.00           H  
HETATM   30  H3  UNL     1       5.163  -2.431  -4.178  1.00  0.00           H  
HETATM   31  H4  UNL     1       6.229  -1.728  -1.907  1.00  0.00           H  
HETATM   32  H5  UNL     1       5.986  -0.230  -2.892  1.00  0.00           H  
HETATM   33  H6  UNL     1       5.489  -0.294  -1.193  1.00  0.00           H  
HETATM   34  H7  UNL     1       2.136  -1.370  -2.646  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.243   1.014  -1.868  1.00  0.00           H  
HETATM   36  H9  UNL     1       3.765   0.746  -1.018  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.255   0.773  -0.829  1.00  0.00           H  
HETATM   38  H11 UNL     1      -2.826   2.139  -2.036  1.00  0.00           H  
HETATM   39  H12 UNL     1      -6.178   3.454  -2.699  1.00  0.00           H  
HETATM   40  H13 UNL     1      -6.787   2.650  -0.487  1.00  0.00           H  
HETATM   41  H14 UNL     1      -6.327   1.114   2.625  1.00  0.00           H  
HETATM   42  H15 UNL     1      -2.605  -0.650   4.035  1.00  0.00           H  
HETATM   43  H16 UNL     1      -0.014  -1.091   2.992  1.00  0.00           H  
HETATM   44  H17 UNL     1       1.848  -2.115   3.872  1.00  0.00           H  
HETATM   45  H18 UNL     1       4.307  -1.743   1.635  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    4    4
CONECT    3   31   32   33
CONECT    4    5   34
CONECT    5    6   35   36
CONECT    6    7    7   26
CONECT    7    8   37
CONECT    8    9   23   23
CONECT    9   10   21   21
CONECT   10   11
CONECT   11   12   12   18
CONECT   12   13   38
CONECT   13   14   15   15
CONECT   14   39
CONECT   15   16   40
CONECT   16   17   18   18
CONECT   17   41
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   42
CONECT   23   24   43
CONECT   24   25   26   26
CONECT   25   44
CONECT   26   27
CONECT   27   45
END

HMDB0039732
     RDKit          3D
Uralenol
 45 47  0  0  0  0  0  0  0  0999 V2000
    4.2824   -2.5775   -3.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228   -1.4104   -2.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5148   -0.8872   -2.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575   -0.9166   -2.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398    0.2217   -1.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0240   -0.1310   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065    0.2128   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -0.1116    1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4887    0.3262    1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387    0.9463    0.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892    1.3682   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742    2.0109   -1.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8549    2.4701   -1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2145    3.1193   -2.6039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7706    2.3022   -0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4021    1.6544    0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587    1.5094    1.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1137    1.2008    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935    0.5537    2.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571    0.3573    3.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3564    0.1287    2.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665   -0.5056    3.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415   -0.8052    2.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668   -1.1826    2.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168   -1.8868    3.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985   -0.8392    0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317   -1.2312    0.8577 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142   -3.4726   -2.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539   -2.6632   -4.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1629   -2.4307   -4.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2293   -1.7280   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860   -0.2296   -2.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4888   -0.2944   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   -1.3699   -2.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431    1.0144   -1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646    0.7457   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554    0.7735   -0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8260    2.1386   -2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1782    3.4538   -2.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7870    2.6499   -0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3267    1.1141    2.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048   -0.6495    4.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -1.0909    2.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8481   -2.1147    3.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3066   -1.7435    1.6353 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  1  0
 24 26  2  0
 26 27  1  0
 26  6  1  0
 21  9  2  0
 18 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  7 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 22 42  1  0
 23 43  1  0
 25 44  1  0
 27 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[3,4-Dihydroxy-5-(3-methyl-2-butenyl)phenyl]-3,5,7-trihydroxy-4H-1-benzopyran-4-one	HMDB
3',4',5,7-Tetrahydroxy-5'-prenylflavonol	HMDB
3,5,7,3',4'-Pentahydroxy-5'-isoprenylflavone	HMDB, MeSH

Chemical Formula

C₂₀H₁₈O₇

Average Molecular Weight

370.3527

Monoisotopic Molecular Weight

370.10525293

IUPAC Name

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

Traditional Name

uralenol

CAS Registry Number

139163-15-8

SMILES

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

InChI Identifier

InChI=1S/C20H18O7/c1-9(2)3-4-10-5-11(6-14(23)17(10)24)20-19(26)18(25)16-13(22)7-12(21)8-15(16)27-20/h3,5-8,21-24,26H,4H2,1-2H3

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12112286 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039732)

Cellular substructure

Membrane (HMDB: HMDB0039732)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039732)

Source

Exogenous

Food

Food (HMDB: HMDB0039732)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0039732)

Not Available

Nutrient (HMDB: HMDB0039732)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	170.5 - 172.5 °C	Not Available
Boiling Point	654.10 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	9.46 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.170 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.036 g/L	ALOGPS
logP	2.81	ALOGPS
logP	3.88	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	6.44	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	101.1 m³·mol⁻¹	ChemAxon
Polarizability	38.12 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]+	184.255	30932474
DeepCCS	[M-H]-	181.897	30932474
DeepCCS	[M-2H]-	216.116	30932474
DeepCCS	[M+Na]+	191.553	30932474
AllCCS	[M+H]+	188.0	32859911
AllCCS	[M+H-H2O]+	184.9	32859911
AllCCS	[M+NH4]+	191.0	32859911
AllCCS	[M+Na]+	191.8	32859911
AllCCS	[M-H]-	185.6	32859911
AllCCS	[M+Na-2H]-	185.2	32859911
AllCCS	[M+HCOO]-	185.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Uralenol	CC(C)=CCC1=CC(=CC(O)=C1O)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1	5547.7	Standard polar	33892256
Uralenol	CC(C)=CCC1=CC(=CC(O)=C1O)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1	3380.4	Standard non polar	33892256
Uralenol	CC(C)=CCC1=CC(=CC(O)=C1O)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1	3616.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Uralenol,1TMS,isomer #1	CC(C)=CCC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC(O[Si](C)(C)C)=C1O	3648.1	Semi standard non polar	33892256
Uralenol,1TMS,isomer #2	CC(C)=CCC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC(O)=C1O[Si](C)(C)C	3624.9	Semi standard non polar	33892256
Uralenol,1TMS,isomer #3	CC(C)=CCC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC(O)=C1O	3624.9	Semi standard non polar	33892256
Uralenol,1TMS,isomer #4	CC(C)=CCC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC(O)=C1O	3645.7	Semi standard non polar	33892256
Uralenol,1TMS,isomer #5	CC(C)=CCC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC(O)=C1O	3720.1	Semi standard non polar	33892256
Uralenol,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(O[Si](C)(C)C)=C1O	3529.1	Semi standard non polar	33892256
Uralenol,2TMS,isomer #10	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(O)=C1O	3550.1	Semi standard non polar	33892256
Uralenol,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(O[Si](C)(C)C)=C1O	3488.0	Semi standard non polar	33892256
Uralenol,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(O[Si](C)(C)C)=C1O	3476.5	Semi standard non polar	33892256
Uralenol,2TMS,isomer #4	CC(C)=CCC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3476.9	Semi standard non polar	33892256
Uralenol,2TMS,isomer #5	CC(C)=CCC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC(O)=C1O[Si](C)(C)C	3526.2	Semi standard non polar	33892256
Uralenol,2TMS,isomer #6	CC(C)=CCC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC(O)=C1O[Si](C)(C)C	3487.8	Semi standard non polar	33892256
Uralenol,2TMS,isomer #7	CC(C)=CCC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC(O)=C1O[Si](C)(C)C	3470.1	Semi standard non polar	33892256
Uralenol,2TMS,isomer #8	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(O)=C1O	3524.3	Semi standard non polar	33892256
Uralenol,2TMS,isomer #9	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(O)=C1O	3494.1	Semi standard non polar	33892256
Uralenol,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(O[Si](C)(C)C)=C1O	3470.8	Semi standard non polar	33892256
Uralenol,3TMS,isomer #10	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(O)=C1O	3401.5	Semi standard non polar	33892256
Uralenol,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(O[Si](C)(C)C)=C1O	3388.2	Semi standard non polar	33892256
Uralenol,3TMS,isomer #3	CC(C)=CCC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3406.2	Semi standard non polar	33892256
Uralenol,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)C=C3O2)=CC(O[Si](C)(C)C)=C1O	3365.7	Semi standard non polar	33892256
Uralenol,3TMS,isomer #5	CC(C)=CCC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3372.7	Semi standard non polar	33892256
Uralenol,3TMS,isomer #6	CC(C)=CCC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3379.5	Semi standard non polar	33892256
Uralenol,3TMS,isomer #7	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(O)=C1O[Si](C)(C)C	3455.5	Semi standard non polar	33892256
Uralenol,3TMS,isomer #8	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(O)=C1O[Si](C)(C)C	3392.3	Semi standard non polar	33892256
Uralenol,3TMS,isomer #9	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(O)=C1O[Si](C)(C)C	3368.9	Semi standard non polar	33892256
Uralenol,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(O[Si](C)(C)C)=C1O	3433.8	Semi standard non polar	33892256
Uralenol,4TMS,isomer #2	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(O[Si](C)(C)C)=C1O[Si](C)(C)C	3407.8	Semi standard non polar	33892256
Uralenol,4TMS,isomer #3	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(O[Si](C)(C)C)=C1O[Si](C)(C)C	3345.2	Semi standard non polar	33892256
Uralenol,4TMS,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)C=C3O2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3320.8	Semi standard non polar	33892256
Uralenol,4TMS,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[Si](C)(C)C)C=C3O2)=CC(O)=C1O[Si](C)(C)C	3415.8	Semi standard non polar	33892256
Uralenol,5TMS,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(O[Si](C)(C)C)=C1O[Si](C)(C)C	3410.2	Semi standard non polar	33892256
Uralenol,1TBDMS,isomer #1	CC(C)=CCC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3923.2	Semi standard non polar	33892256
Uralenol,1TBDMS,isomer #2	CC(C)=CCC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3895.1	Semi standard non polar	33892256
Uralenol,1TBDMS,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(O)=C1O	3942.3	Semi standard non polar	33892256
Uralenol,1TBDMS,isomer #4	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(O)=C1O	3924.3	Semi standard non polar	33892256
Uralenol,1TBDMS,isomer #5	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(O)=C1O	3970.6	Semi standard non polar	33892256
Uralenol,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(O[Si](C)(C)C(C)(C)C)=C1O	4053.7	Semi standard non polar	33892256
Uralenol,2TBDMS,isomer #10	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(O)=C1O	4086.1	Semi standard non polar	33892256
Uralenol,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(O[Si](C)(C)C(C)(C)C)=C1O	4010.9	Semi standard non polar	33892256
Uralenol,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(O[Si](C)(C)C(C)(C)C)=C1O	4020.3	Semi standard non polar	33892256
Uralenol,2TBDMS,isomer #4	CC(C)=CCC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4001.7	Semi standard non polar	33892256
Uralenol,2TBDMS,isomer #5	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(O)=C1O[Si](C)(C)C(C)(C)C	4042.5	Semi standard non polar	33892256
Uralenol,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)C=C3O2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3998.3	Semi standard non polar	33892256
Uralenol,2TBDMS,isomer #7	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(O)=C1O[Si](C)(C)C(C)(C)C	4008.0	Semi standard non polar	33892256
Uralenol,2TBDMS,isomer #8	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(O)=C1O	4072.8	Semi standard non polar	33892256
Uralenol,2TBDMS,isomer #9	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(O)=C1O	4046.7	Semi standard non polar	33892256
Uralenol,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(O[Si](C)(C)C(C)(C)C)=C1O	4233.7	Semi standard non polar	33892256
Uralenol,3TBDMS,isomer #10	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(O)=C1O	4174.9	Semi standard non polar	33892256
Uralenol,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(O[Si](C)(C)C(C)(C)C)=C1O	4147.6	Semi standard non polar	33892256
Uralenol,3TBDMS,isomer #3	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(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4183.4	Semi standard non polar	33892256
Uralenol,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)C=C3O2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4121.1	Semi standard non polar	33892256
Uralenol,3TBDMS,isomer #5	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(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4137.1	Semi standard non polar	33892256
Uralenol,3TBDMS,isomer #6	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(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4116.7	Semi standard non polar	33892256
Uralenol,3TBDMS,isomer #7	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(O)=C1O[Si](C)(C)C(C)(C)C	4229.9	Semi standard non polar	33892256
Uralenol,3TBDMS,isomer #8	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(O)=C1O[Si](C)(C)C(C)(C)C	4150.1	Semi standard non polar	33892256
Uralenol,3TBDMS,isomer #9	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(O)=C1O[Si](C)(C)C(C)(C)C	4122.3	Semi standard non polar	33892256
Uralenol,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(O[Si](C)(C)C(C)(C)C)=C1O	4339.6	Semi standard non polar	33892256
Uralenol,4TBDMS,isomer #2	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(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4362.2	Semi standard non polar	33892256
Uralenol,4TBDMS,isomer #3	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(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4255.2	Semi standard non polar	33892256
Uralenol,4TBDMS,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)C=C3O2)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4229.4	Semi standard non polar	33892256
Uralenol,4TBDMS,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[Si](C)(C)C(C)(C)C)C=C3O2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4337.6	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 - Uralenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-2209000000-11f0b16db62207a8da78	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uralenol GC-MS (4 TMS) - 70eV, Positive	splash10-0006-1000039000-a6ff5b074ba8f1681b26	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uralenol 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 - Uralenol 10V, Positive-QTOF	splash10-00di-0009000000-ccbcd6b0fcb4c5de458c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralenol 20V, Positive-QTOF	splash10-01b9-1109000000-a67d316ecdc7a2b4278e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralenol 40V, Positive-QTOF	splash10-0lkl-4900000000-20fc342e9de6faa76c28	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralenol 10V, Negative-QTOF	splash10-014i-0009000000-c053a1ed5945a000ace2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralenol 20V, Negative-QTOF	splash10-014i-0109000000-1f64d334c4751a99f5ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralenol 40V, Negative-QTOF	splash10-056r-3912000000-fc1aa34a626c1253afe2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralenol 10V, Positive-QTOF	splash10-00di-0009000000-4174ee4a4997ad682cb2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralenol 20V, Positive-QTOF	splash10-00di-0009000000-f20bcc90efe144d5d72d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralenol 40V, Positive-QTOF	splash10-0v4i-1903000000-8c9d82297b035dece206	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralenol 10V, Negative-QTOF	splash10-014i-0009000000-2c0e39668f21365481d3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralenol 20V, Negative-QTOF	splash10-014i-0619000000-15aa2d448bd9e1130447	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralenol 40V, Negative-QTOF	splash10-0g4r-1921000000-333619c2f68d4fdd4bf2	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

FDB019371

KNApSAcK ID

C00005031

Chemspider ID

4474523

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5315126

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1449741

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 Uralenol (HMDB0039732)

MOL for HMDB0039732 (Uralenol)

3D MOL for HMDB0039732 (Uralenol)

3D SDF for HMDB0039732 (Uralenol)

3D-SDF for HMDB0039732 (Uralenol)

PDB for HMDB0039732 (Uralenol)

3D PDB for HMDB0039732 (Uralenol)

SMILES for HMDB0039732 (Uralenol)

INCHI for HMDB0039732 (Uralenol)

Structure for HMDB0039732 (Uralenol)

3D Structure for HMDB0039732 (Uralenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra