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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:23:48 UTC

Update Date

2022-03-07 02:55:38 UTC

HMDB ID

HMDB0038112

Secondary Accession Numbers

HMDB38112

Metabolite Identification

Common Name

Kievitol

Description

Kievitol belongs to the class of organic compounds known as 8-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 8-position. Kievitol has been detected, but not quantified in, lima beans (Phaseolus lunatus) and pulses. This could make kievitol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kievitol.

Structure

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


  Mrv0541 05061310142D          

 27 29  0  0  0  0            999 V2000
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 11  6  2  0  0  0  0
 12  5  1  0  0  0  0
 13  4  1  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15  6  1  0  0  0  0
 15 12  2  0  0  0  0
 16  7  2  0  0  0  0
 16 13  1  0  0  0  0
 17  7  1  0  0  0  0
 18 17  2  0  0  0  0
 19 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 13  2  0  0  0  0
 20 18  1  0  0  0  0
 21  8  1  0  0  0  0
 22 11  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 19  2  0  0  0  0
 27  9  1  0  0  0  0
 27 20  1  0  0  0  0
M  END

HMDB0038112
     RDKit          3D
Kievitol
 49 51  0  0  0  0  0  0  0  0999 V2000
   -4.0698    1.5733    1.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4875    0.1231    1.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6640   -0.0317    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9283   -1.4163    0.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2749   -0.6946    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8256   -0.0801   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036   -0.7261   -0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744   -1.8327   -1.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9861   -2.4410   -1.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6443   -2.3114   -2.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028   -1.7334   -2.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063   -2.2421   -2.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886   -0.5965   -1.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.1435   -0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021    0.9814    0.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520    0.9306    0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644    1.1738   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3903    0.9050    0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -0.3843    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0864   -0.6551    1.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406    0.3692    1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3580    0.1696    1.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6355    1.6248    0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598    1.8866    0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808    3.1879    0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9802    0.0797   -1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9834   -0.1333   -1.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8585    2.1146    2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1495    1.7108    2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9436    2.0777    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7698   -0.2320    2.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5141    0.4190   -0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5743    0.4276    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9143   -1.7328   -0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5825   -1.7457    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113   -0.6116    1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6156    0.0963   -0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956    0.9951    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1171   -3.2649   -2.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874   -3.1837   -3.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268   -2.0415   -2.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767    0.0335    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522    1.8205    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744    2.1169   -0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400   -1.1811    0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3832   -1.6636    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0558   -0.0971    0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3939    2.4302    0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7106    3.9290    0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 17 26  1  0
 26 27  2  0
 14  7  1  0
 24 18  1  0
 26 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  9 39  1  0
 10 40  1  0
 12 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 25 49  1  0
M  END


  Mrv0541 05061310142D          

 27 29  0  0  0  0            999 V2000
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 11  6  2  0  0  0  0
 12  5  1  0  0  0  0
 13  4  1  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15  6  1  0  0  0  0
 15 12  2  0  0  0  0
 16  7  2  0  0  0  0
 16 13  1  0  0  0  0
 17  7  1  0  0  0  0
 18 17  2  0  0  0  0
 19 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 13  2  0  0  0  0
 20 18  1  0  0  0  0
 21  8  1  0  0  0  0
 22 11  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 19  2  0  0  0  0
 27  9  1  0  0  0  0
 27 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038112

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CO)CCC1=C2OCC(C(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O7/c1-10(8-21)2-4-13-16(24)7-17(25)18-19(26)14(9-27-20(13)18)12-5-3-11(22)6-15(12)23/h3,5-7,10,14,21-25H,2,4,8-9H2,1H3

> <INCHI_KEY>
AHXHRRAHHBWGJJ-UHFFFAOYSA-N

> <FORMULA>
C20H22O7

> <MOLECULAR_WEIGHT>
374.3845

> <EXACT_MASS>
374.136553058

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.18255393933191

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(4-hydroxy-3-methylbutyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
3.1995143863333335

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.128781732992206

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.15307099448606

> <JCHEM_PKA_STRONGEST_BASIC>
-2.588901955334613

> <JCHEM_POLAR_SURFACE_AREA>
127.45

> <JCHEM_REFRACTIVITY>
98.90189999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(4-hydroxy-3-methylbutyl)-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038112
     RDKit          3D
Kievitol
 49 51  0  0  0  0  0  0  0  0999 V2000
   -4.0698    1.5733    1.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4875    0.1231    1.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6640   -0.0317    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9283   -1.4163    0.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2749   -0.6946    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8256   -0.0801   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036   -0.7261   -0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744   -1.8327   -1.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9861   -2.4410   -1.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6443   -2.3114   -2.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028   -1.7334   -2.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063   -2.2421   -2.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886   -0.5965   -1.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.1435   -0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021    0.9814    0.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520    0.9306    0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644    1.1738   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3903    0.9050    0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -0.3843    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0864   -0.6551    1.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406    0.3692    1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3580    0.1696    1.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6355    1.6248    0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598    1.8866    0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808    3.1879    0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9802    0.0797   -1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9834   -0.1333   -1.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8585    2.1146    2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1495    1.7108    2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9436    2.0777    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7698   -0.2320    2.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5141    0.4190   -0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5743    0.4276    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9143   -1.7328   -0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5825   -1.7457    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113   -0.6116    1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6156    0.0963   -0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956    0.9951    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1171   -3.2649   -2.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874   -3.1837   -3.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268   -2.0415   -2.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767    0.0335    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522    1.8205    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744    2.1169   -0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400   -1.1811    0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3832   -1.6636    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0558   -0.0971    0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3939    2.4302    0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7106    3.9290    0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 17 26  1  0
 26 27  2  0
 14  7  1  0
 24 18  1  0
 26 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  9 39  1  0
 10 40  1  0
 12 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 25 49  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       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -12.003  11.550   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -6.668  11.550   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2    4   10                                                       
CONECT    3    5   11                                                       
CONECT    4    2   13                                                       
CONECT    5    3   12                                                       
CONECT    6   11   15                                                       
CONECT    7   16   17                                                       
CONECT    8   10   21                                                       
CONECT    9   14   27                                                       
CONECT   10    1    2    8                                                  
CONECT   11    3    6   22                                                  
CONECT   12    5   14   15                                                  
CONECT   13    4   16   20                                                  
CONECT   14    9   12   19                                                  
CONECT   15    6   12   23                                                  
CONECT   16    7   13   24                                                  
CONECT   17    7   18   25                                                  
CONECT   18   17   19   20                                                  
CONECT   19   14   18   26                                                  
CONECT   20   13   18   27                                                  
CONECT   21    8                                                            
CONECT   22   11                                                            
CONECT   23   15                                                            
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26   19                                                            
CONECT   27    9   20                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0038112
HETATM    1  C1  UNL     1      -4.070   1.573   1.649  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.487   0.123   1.483  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.664  -0.032   0.555  1.00  0.00           C  
HETATM    4  O1  UNL     1      -5.928  -1.416   0.518  1.00  0.00           O  
HETATM    5  C4  UNL     1      -3.275  -0.695   1.014  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.826  -0.080  -0.250  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.704  -0.726  -0.951  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.774  -1.833  -1.769  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.986  -2.441  -1.941  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.644  -2.311  -2.400  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.603  -1.733  -2.267  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.706  -2.242  -2.905  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.689  -0.597  -1.433  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.433  -0.144  -0.818  1.00  0.00           C  
HETATM   15  O4  UNL     1      -0.302   0.981   0.018  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.952   0.931   0.765  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.064   1.174  -0.190  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.390   0.905   0.403  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.784  -0.384   0.823  1.00  0.00           C  
HETATM   20  C16 UNL     1       5.086  -0.655   1.236  1.00  0.00           C  
HETATM   21  C17 UNL     1       6.041   0.369   1.242  1.00  0.00           C  
HETATM   22  O5  UNL     1       7.358   0.170   1.642  1.00  0.00           O  
HETATM   23  C18 UNL     1       5.635   1.625   0.826  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.360   1.887   0.421  1.00  0.00           C  
HETATM   25  O6  UNL     1       3.981   3.188   0.009  1.00  0.00           O  
HETATM   26  C20 UNL     1       1.980   0.080  -1.287  1.00  0.00           C  
HETATM   27  O7  UNL     1       2.983  -0.133  -1.940  1.00  0.00           O  
HETATM   28  H1  UNL     1      -4.858   2.115   2.263  1.00  0.00           H  
HETATM   29  H2  UNL     1      -3.149   1.711   2.222  1.00  0.00           H  
HETATM   30  H3  UNL     1      -3.944   2.078   0.689  1.00  0.00           H  
HETATM   31  H4  UNL     1      -4.770  -0.232   2.500  1.00  0.00           H  
HETATM   32  H5  UNL     1      -5.514   0.419  -0.415  1.00  0.00           H  
HETATM   33  H6  UNL     1      -6.574   0.428   1.057  1.00  0.00           H  
HETATM   34  H7  UNL     1      -5.914  -1.733  -0.417  1.00  0.00           H  
HETATM   35  H8  UNL     1      -3.583  -1.746   0.820  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.511  -0.612   1.807  1.00  0.00           H  
HETATM   37  H10 UNL     1      -3.616   0.096  -0.968  1.00  0.00           H  
HETATM   38  H11 UNL     1      -2.496   0.995   0.041  1.00  0.00           H  
HETATM   39  H12 UNL     1      -3.117  -3.265  -2.500  1.00  0.00           H  
HETATM   40  H13 UNL     1      -0.687  -3.184  -3.050  1.00  0.00           H  
HETATM   41  H14 UNL     1       2.627  -2.042  -2.954  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.077   0.034   1.373  1.00  0.00           H  
HETATM   43  H16 UNL     1       0.952   1.820   1.489  1.00  0.00           H  
HETATM   44  H17 UNL     1       1.974   2.117  -0.691  1.00  0.00           H  
HETATM   45  H18 UNL     1       3.040  -1.181   0.806  1.00  0.00           H  
HETATM   46  H19 UNL     1       5.383  -1.664   1.527  1.00  0.00           H  
HETATM   47  H20 UNL     1       8.056  -0.097   0.919  1.00  0.00           H  
HETATM   48  H21 UNL     1       6.394   2.430   0.859  1.00  0.00           H  
HETATM   49  H22 UNL     1       4.711   3.929   0.094  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    5   31
CONECT    3    4   32   33
CONECT    4   34
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8    8   14
CONECT    8    9   10
CONECT    9   39
CONECT   10   11   11   40
CONECT   11   12   13
CONECT   12   41
CONECT   13   14   14   26
CONECT   14   15
CONECT   15   16
CONECT   16   17   42   43
CONECT   17   18   26   44
CONECT   18   19   19   24
CONECT   19   20   45
CONECT   20   21   21   46
CONECT   21   22   23
CONECT   22   47
CONECT   23   24   24   48
CONECT   24   25
CONECT   25   49
CONECT   26   27   27
END

HMDB0038112
     RDKit          3D
Kievitol
 49 51  0  0  0  0  0  0  0  0999 V2000
   -4.0698    1.5733    1.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4875    0.1231    1.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6640   -0.0317    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9283   -1.4163    0.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2749   -0.6946    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8256   -0.0801   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036   -0.7261   -0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744   -1.8327   -1.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9861   -2.4410   -1.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6443   -2.3114   -2.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028   -1.7334   -2.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063   -2.2421   -2.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886   -0.5965   -1.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.1435   -0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021    0.9814    0.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520    0.9306    0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644    1.1738   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3903    0.9050    0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -0.3843    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0864   -0.6551    1.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406    0.3692    1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3580    0.1696    1.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6355    1.6248    0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598    1.8866    0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808    3.1879    0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9802    0.0797   -1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9834   -0.1333   -1.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8585    2.1146    2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1495    1.7108    2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9436    2.0777    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7698   -0.2320    2.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5141    0.4190   -0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5743    0.4276    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9143   -1.7328   -0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5825   -1.7457    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113   -0.6116    1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6156    0.0963   -0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956    0.9951    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1171   -3.2649   -2.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874   -3.1837   -3.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268   -2.0415   -2.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767    0.0335    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522    1.8205    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744    2.1169   -0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400   -1.1811    0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3832   -1.6636    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0558   -0.0971    0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3939    2.4302    0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7106    3.9290    0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 17 26  1  0
 26 27  2  0
 14  7  1  0
 24 18  1  0
 26 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  9 39  1  0
 10 40  1  0
 12 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 25 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂O₇

Average Molecular Weight

374.3845

Monoisotopic Molecular Weight

374.136553058

IUPAC Name

3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(4-hydroxy-3-methylbutyl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(4-hydroxy-3-methylbutyl)-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

104363-14-6

SMILES

CC(CO)CCC1=C2OCC(C(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C1

InChI Identifier

InChI=1S/C20H22O7/c1-10(8-21)2-4-13-16(24)7-17(25)18-19(26)14(9-27-20(13)18)12-5-3-11(22)6-15(12)23/h3,5-7,10,14,21-25H,2,4,8-9H2,1H3

InChI Key

AHXHRRAHHBWGJJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

8-prenylated isoflavanones

Alternative Parents

Substituents

8-prenylated isoflavanone
Isoflavanol
Hydroxyisoflavonoid
Chromone
1-benzopyran
Benzopyran
Chromane
Aryl alkyl ketone
Aryl ketone
Resorcinol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038112)
Cytoplasm (HMDB: HMDB0038112)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038112)

Source

Exogenous

Food

Food (HMDB: HMDB0038112)

Pulse

Bean

Lima bean (FooDB: FOOD00133)

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0038112)
Fabaceae (HMDB: HMDB0038112)

Not Available

Nutrient (HMDB: HMDB0038112)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.059 g/L	ALOGPS
logP	2.22	ALOGPS
logP	3.2	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.15	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	98.9 m³·mol⁻¹	ChemAxon
Polarizability	38.18 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	187.026	31661259
DarkChem	[M-H]-	183.133	31661259
DeepCCS	[M+H]+	199.82	30932474
DeepCCS	[M-H]-	197.078	30932474
DeepCCS	[M-2H]-	231.987	30932474
DeepCCS	[M+Na]+	208.278	30932474
AllCCS	[M+H]+	189.8	32859911
AllCCS	[M+H-H2O]+	186.9	32859911
AllCCS	[M+NH4]+	192.5	32859911
AllCCS	[M+Na]+	193.3	32859911
AllCCS	[M-H]-	190.9	32859911
AllCCS	[M+Na-2H]-	191.2	32859911
AllCCS	[M+HCOO]-	191.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kievitol	CC(CO)CCC1=C2OCC(C(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C1	4554.0	Standard polar	33892256
Kievitol	CC(CO)CCC1=C2OCC(C(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C1	3401.2	Standard non polar	33892256
Kievitol	CC(CO)CCC1=C2OCC(C(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C1	3718.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kievitol,1TMS,isomer #1	CC(CCC1=C(O)C=C(O)C2=C1OCC(C1=CC=C(O)C=C1O)C2=O)CO[Si](C)(C)C	3464.0	Semi standard non polar	33892256
Kievitol,1TMS,isomer #2	CC(CO)CCC1=C(O)C=C(O[Si](C)(C)C)C2=C1OCC(C1=CC=C(O)C=C1O)C2=O	3485.8	Semi standard non polar	33892256
Kievitol,1TMS,isomer #3	CC(CO)CCC1=C(O[Si](C)(C)C)C=C(O)C2=C1OCC(C1=CC=C(O)C=C1O)C2=O	3434.8	Semi standard non polar	33892256
Kievitol,1TMS,isomer #4	CC(CO)CCC1=C(O)C=C(O)C2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O	3447.0	Semi standard non polar	33892256
Kievitol,1TMS,isomer #5	CC(CO)CCC1=C(O)C=C(O)C2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O	3429.3	Semi standard non polar	33892256
Kievitol,2TMS,isomer #1	CC(CCC1=C(O[Si](C)(C)C)C=C(O)C2=C1OCC(C1=CC=C(O)C=C1O)C2=O)CO[Si](C)(C)C	3339.5	Semi standard non polar	33892256
Kievitol,2TMS,isomer #10	CC(CO)CCC1=C(O)C=C(O)C2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C2=O	3341.9	Semi standard non polar	33892256
Kievitol,2TMS,isomer #2	CC(CCC1=C(O)C=C(O[Si](C)(C)C)C2=C1OCC(C1=CC=C(O)C=C1O)C2=O)CO[Si](C)(C)C	3414.1	Semi standard non polar	33892256
Kievitol,2TMS,isomer #3	CC(CCC1=C(O)C=C(O)C2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O)CO[Si](C)(C)C	3334.5	Semi standard non polar	33892256
Kievitol,2TMS,isomer #4	CC(CCC1=C(O)C=C(O)C2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O)CO[Si](C)(C)C	3354.3	Semi standard non polar	33892256
Kievitol,2TMS,isomer #5	CC(CO)CCC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OCC(C1=CC=C(O)C=C1O)C2=O	3389.5	Semi standard non polar	33892256
Kievitol,2TMS,isomer #6	CC(CO)CCC1=C(O)C=C(O[Si](C)(C)C)C2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O	3389.3	Semi standard non polar	33892256
Kievitol,2TMS,isomer #7	CC(CO)CCC1=C(O)C=C(O[Si](C)(C)C)C2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O	3421.5	Semi standard non polar	33892256
Kievitol,2TMS,isomer #8	CC(CO)CCC1=C(O[Si](C)(C)C)C=C(O)C2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O	3331.6	Semi standard non polar	33892256
Kievitol,2TMS,isomer #9	CC(CO)CCC1=C(O[Si](C)(C)C)C=C(O)C2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O	3358.9	Semi standard non polar	33892256
Kievitol,3TMS,isomer #1	CC(CCC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OCC(C1=CC=C(O)C=C1O)C2=O)CO[Si](C)(C)C	3295.4	Semi standard non polar	33892256
Kievitol,3TMS,isomer #10	CC(CO)CCC1=C(O[Si](C)(C)C)C=C(O)C2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C2=O	3287.4	Semi standard non polar	33892256
Kievitol,3TMS,isomer #2	CC(CCC1=C(O[Si](C)(C)C)C=C(O)C2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O)CO[Si](C)(C)C	3226.5	Semi standard non polar	33892256
Kievitol,3TMS,isomer #3	CC(CCC1=C(O[Si](C)(C)C)C=C(O)C2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O)CO[Si](C)(C)C	3227.8	Semi standard non polar	33892256
Kievitol,3TMS,isomer #4	CC(CCC1=C(O)C=C(O[Si](C)(C)C)C2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O)CO[Si](C)(C)C	3290.0	Semi standard non polar	33892256
Kievitol,3TMS,isomer #5	CC(CCC1=C(O)C=C(O[Si](C)(C)C)C2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O)CO[Si](C)(C)C	3309.7	Semi standard non polar	33892256
Kievitol,3TMS,isomer #6	CC(CCC1=C(O)C=C(O)C2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C2=O)CO[Si](C)(C)C	3235.2	Semi standard non polar	33892256
Kievitol,3TMS,isomer #7	CC(CO)CCC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O	3314.5	Semi standard non polar	33892256
Kievitol,3TMS,isomer #8	CC(CO)CCC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O	3332.7	Semi standard non polar	33892256
Kievitol,3TMS,isomer #9	CC(CO)CCC1=C(O)C=C(O[Si](C)(C)C)C2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C2=O	3330.4	Semi standard non polar	33892256
Kievitol,4TMS,isomer #1	CC(CCC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O)CO[Si](C)(C)C	3230.7	Semi standard non polar	33892256
Kievitol,4TMS,isomer #2	CC(CCC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O)CO[Si](C)(C)C	3226.1	Semi standard non polar	33892256
Kievitol,4TMS,isomer #3	CC(CCC1=C(O[Si](C)(C)C)C=C(O)C2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C2=O)CO[Si](C)(C)C	3192.0	Semi standard non polar	33892256
Kievitol,4TMS,isomer #4	CC(CCC1=C(O)C=C(O[Si](C)(C)C)C2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C2=O)CO[Si](C)(C)C	3240.8	Semi standard non polar	33892256
Kievitol,4TMS,isomer #5	CC(CO)CCC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C2=O	3287.5	Semi standard non polar	33892256
Kievitol,5TMS,isomer #1	CC(CCC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C2=O)CO[Si](C)(C)C	3196.6	Semi standard non polar	33892256
Kievitol,1TBDMS,isomer #1	CC(CCC1=C(O)C=C(O)C2=C1OCC(C1=CC=C(O)C=C1O)C2=O)CO[Si](C)(C)C(C)(C)C	3723.6	Semi standard non polar	33892256
Kievitol,1TBDMS,isomer #2	CC(CO)CCC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OCC(C1=CC=C(O)C=C1O)C2=O	3742.3	Semi standard non polar	33892256
Kievitol,1TBDMS,isomer #3	CC(CO)CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OCC(C1=CC=C(O)C=C1O)C2=O	3689.2	Semi standard non polar	33892256
Kievitol,1TBDMS,isomer #4	CC(CO)CCC1=C(O)C=C(O)C2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C2=O	3711.0	Semi standard non polar	33892256
Kievitol,1TBDMS,isomer #5	CC(CO)CCC1=C(O)C=C(O)C2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C2=O	3702.2	Semi standard non polar	33892256
Kievitol,2TBDMS,isomer #1	CC(CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OCC(C1=CC=C(O)C=C1O)C2=O)CO[Si](C)(C)C(C)(C)C	3844.7	Semi standard non polar	33892256
Kievitol,2TBDMS,isomer #10	CC(CO)CCC1=C(O)C=C(O)C2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C2=O	3842.7	Semi standard non polar	33892256
Kievitol,2TBDMS,isomer #2	CC(CCC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OCC(C1=CC=C(O)C=C1O)C2=O)CO[Si](C)(C)C(C)(C)C	3919.9	Semi standard non polar	33892256
Kievitol,2TBDMS,isomer #3	CC(CCC1=C(O)C=C(O)C2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C2=O)CO[Si](C)(C)C(C)(C)C	3864.4	Semi standard non polar	33892256
Kievitol,2TBDMS,isomer #4	CC(CCC1=C(O)C=C(O)C2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C2=O)CO[Si](C)(C)C(C)(C)C	3855.3	Semi standard non polar	33892256
Kievitol,2TBDMS,isomer #5	CC(CO)CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OCC(C1=CC=C(O)C=C1O)C2=O	3886.4	Semi standard non polar	33892256
Kievitol,2TBDMS,isomer #6	CC(CO)CCC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C2=O	3916.7	Semi standard non polar	33892256
Kievitol,2TBDMS,isomer #7	CC(CO)CCC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C2=O	3916.2	Semi standard non polar	33892256
Kievitol,2TBDMS,isomer #8	CC(CO)CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C2=O	3829.6	Semi standard non polar	33892256
Kievitol,2TBDMS,isomer #9	CC(CO)CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C2=O	3820.6	Semi standard non polar	33892256
Kievitol,3TBDMS,isomer #1	CC(CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OCC(C1=CC=C(O)C=C1O)C2=O)CO[Si](C)(C)C(C)(C)C	3965.9	Semi standard non polar	33892256
Kievitol,3TBDMS,isomer #10	CC(CO)CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C2=O	3964.3	Semi standard non polar	33892256
Kievitol,3TBDMS,isomer #2	CC(CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C2=O)CO[Si](C)(C)C(C)(C)C	3939.6	Semi standard non polar	33892256
Kievitol,3TBDMS,isomer #3	CC(CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C2=O)CO[Si](C)(C)C(C)(C)C	3902.4	Semi standard non polar	33892256
Kievitol,3TBDMS,isomer #4	CC(CCC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C2=O)CO[Si](C)(C)C(C)(C)C	4015.5	Semi standard non polar	33892256
Kievitol,3TBDMS,isomer #5	CC(CCC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C2=O)CO[Si](C)(C)C(C)(C)C	3996.4	Semi standard non polar	33892256
Kievitol,3TBDMS,isomer #6	CC(CCC1=C(O)C=C(O)C2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C2=O)CO[Si](C)(C)C(C)(C)C	3942.9	Semi standard non polar	33892256
Kievitol,3TBDMS,isomer #7	CC(CO)CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C2=O	3997.9	Semi standard non polar	33892256
Kievitol,3TBDMS,isomer #8	CC(CO)CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C2=O	3973.0	Semi standard non polar	33892256
Kievitol,3TBDMS,isomer #9	CC(CO)CCC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C2=O	4019.7	Semi standard non polar	33892256
Kievitol,4TBDMS,isomer #1	CC(CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C2=O)CO[Si](C)(C)C(C)(C)C	4074.4	Semi standard non polar	33892256
Kievitol,4TBDMS,isomer #2	CC(CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C2=O)CO[Si](C)(C)C(C)(C)C	4042.8	Semi standard non polar	33892256
Kievitol,4TBDMS,isomer #3	CC(CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C2=O)CO[Si](C)(C)C(C)(C)C	4056.6	Semi standard non polar	33892256
Kievitol,4TBDMS,isomer #4	CC(CCC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C2=O)CO[Si](C)(C)C(C)(C)C	4099.2	Semi standard non polar	33892256
Kievitol,4TBDMS,isomer #5	CC(CO)CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C2=O	4122.0	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 - Kievitol GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-2309000000-94adc9fea103271d97a6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kievitol GC-MS (4 TMS) - 70eV, Positive	splash10-0002-1600049000-ed391d0a599f8dc8c3a0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kievitol 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 - Kievitol 10V, Positive-QTOF	splash10-0a6r-0029000000-44d52f257866484f3b1d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kievitol 20V, Positive-QTOF	splash10-05fr-5539000000-7c18912cc32873fe34fa	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kievitol 40V, Positive-QTOF	splash10-00dr-7941000000-7149eaaec82b075da814	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kievitol 10V, Negative-QTOF	splash10-00di-0019000000-cb5fc20140fee303a3f6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kievitol 20V, Negative-QTOF	splash10-0ab9-0659000000-2010bea9f95a2503c42d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kievitol 40V, Negative-QTOF	splash10-0a4i-3901000000-ae34d5bb6fc1b3681a9f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kievitol 10V, Positive-QTOF	splash10-004i-0109000000-33dd78306e360336c606	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kievitol 20V, Positive-QTOF	splash10-0k9f-2779000000-7aa2b34d323ecbf41266	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kievitol 40V, Positive-QTOF	splash10-05to-3943000000-b578712cebfbd7ce61c6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kievitol 10V, Negative-QTOF	splash10-0ab9-0009000000-0e221169c1b0cbe74d91	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kievitol 20V, Negative-QTOF	splash10-05fr-0029000000-e59af088a88fa0bff79a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kievitol 40V, Negative-QTOF	splash10-0570-4679000000-0886aeefdaf892585ccb	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB017337

KNApSAcK ID

C00009967

Chemspider ID

35014510

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752307

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 Kievitol (HMDB0038112)

MOL for HMDB0038112 (Kievitol)

3D MOL for HMDB0038112 (Kievitol)

3D SDF for HMDB0038112 (Kievitol)

3D-SDF for HMDB0038112 (Kievitol)

PDB for HMDB0038112 (Kievitol)

3D PDB for HMDB0038112 (Kievitol)

SMILES for HMDB0038112 (Kievitol)

INCHI for HMDB0038112 (Kievitol)

Structure for HMDB0038112 (Kievitol)

3D Structure for HMDB0038112 (Kievitol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra