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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:14:53 UTC

Update Date

2022-03-07 02:55:59 UTC

HMDB ID

HMDB0038900

Secondary Accession Numbers

HMDB38900

Metabolite Identification

Common Name

2,3-Dehydrokievitol

Description

2,3-Dehydrokievitol belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Thus, 2,3-dehydrokievitol is considered to be a flavonoid. 2,3-Dehydrokievitol has been detected, but not quantified in, lima beans (Phaseolus lunatus) and pulses. This could make 2,3-dehydrokievitol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,3-Dehydrokievitol.

Structure

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


  Mrv0541 05061310432D          

 27 29  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    2.8579    2.4750    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
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  2  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  2  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

HMDB0038900
     RDKit          3D
2,3-Dehydrokievitol
 45 47  0  0  0  0  0  0  0  0999 V2000
   -5.3569   -1.0658   -0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7101   -0.2536    0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4000   -0.2605    0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680   -1.0716   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5916   -0.1490   -0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688    0.7100   -1.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2934    0.7097   -2.3186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596    1.5486   -2.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    1.5770   -2.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513    2.4278   -2.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867    0.7176   -1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862    0.6662   -0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706    1.3770   -1.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -0.2195    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074   -0.2794    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6710   -0.4369   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0028   -0.5185    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4378   -0.4461    1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8173   -0.5345    1.5964 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4961   -0.2920    2.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466   -0.2094    2.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1882   -0.0525    3.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109   -0.9990    0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0751   -0.9492    0.4215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2666   -0.1188   -0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5557    0.5920    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4059   -0.2838    2.1454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4065   -1.2931   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5336   -0.5890   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9006   -2.0852   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8857    0.3294    1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774   -1.5774   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395   -1.8188    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806    1.3211   -3.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401    2.2280   -3.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    2.6032   -2.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3649   -0.4979   -1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7696   -0.6472   -0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0340   -0.4481    2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397   -0.2389    3.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3920    0.0110    3.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779   -1.6869    1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9479    1.1703    2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1078    1.3109    0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3205   -0.2772    1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 14 23  2  0
 23 24  1  0
 24 25  1  0
  2 26  1  0
 26 27  1  0
 25  5  1  0
 25 11  2  0
 21 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 22 41  1  0
 23 42  1  0
 26 43  1  0
 26 44  1  0
 27 45  1  0
M  END


  Mrv0541 05061310432D          

 27 29  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    2.8579    2.4750    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
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  2  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  2  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>
HMDB0038900

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CO)=C/CC1=C2OC=C(C(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O7/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/h2-3,5-7,9,21-25H,4,8H2,1H3/b10-2+

> <INCHI_KEY>
UFCGXNZEVGKUQA-WTDSWWLTSA-N

> <FORMULA>
C20H18O7

> <MOLECULAR_WEIGHT>
370.3527

> <EXACT_MASS>
370.10525293

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
37.851394370179214

> <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-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-4H-chromen-4-one

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
3.221102910666666

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.445654350756094

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.414836981561282

> <JCHEM_PKA_STRONGEST_BASIC>
-2.725816569386917

> <JCHEM_POLAR_SURFACE_AREA>
127.45

> <JCHEM_REFRACTIVITY>
99.68129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dehydrokievitol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038900
     RDKit          3D
2,3-Dehydrokievitol
 45 47  0  0  0  0  0  0  0  0999 V2000
   -5.3569   -1.0658   -0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7101   -0.2536    0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4000   -0.2605    0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680   -1.0716   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5916   -0.1490   -0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688    0.7100   -1.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2934    0.7097   -2.3186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596    1.5486   -2.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    1.5770   -2.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513    2.4278   -2.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867    0.7176   -1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862    0.6662   -0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706    1.3770   -1.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -0.2195    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074   -0.2794    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6710   -0.4369   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0028   -0.5185    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4378   -0.4461    1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8173   -0.5345    1.5964 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4961   -0.2920    2.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466   -0.2094    2.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1882   -0.0525    3.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109   -0.9990    0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0751   -0.9492    0.4215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2666   -0.1188   -0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5557    0.5920    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4059   -0.2838    2.1454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4065   -1.2931   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5336   -0.5890   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9006   -2.0852   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8857    0.3294    1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774   -1.5774   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395   -1.8188    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806    1.3211   -3.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401    2.2280   -3.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    2.6032   -2.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3649   -0.4979   -1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7696   -0.6472   -0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0340   -0.4481    2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397   -0.2389    3.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3920    0.0110    3.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779   -1.6869    1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9479    1.1703    2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1078    1.3109    0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3205   -0.2772    1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 14 23  2  0
 23 24  1  0
 24 25  1  0
  2 26  1  0
 26 27  1  0
 25  5  1  0
 25 11  2  0
 21 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 22 41  1  0
 23 42  1  0
 26 43  1  0
 26 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       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.335   1.540   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    HMDB0038900
HETATM    1  C1  UNL     1      -5.357  -1.066  -0.496  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.710  -0.254   0.537  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.400  -0.260   0.654  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.568  -1.072  -0.240  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.592  -0.149  -0.905  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.969   0.710  -1.916  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.293   0.710  -2.319  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.060   1.549  -2.519  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.290   1.577  -2.143  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.151   2.428  -2.767  1.00  0.00           O  
HETATM   11  C9  UNL     1       0.687   0.718  -1.129  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.986   0.666  -0.700  1.00  0.00           C  
HETATM   13  O3  UNL     1       2.871   1.377  -1.181  1.00  0.00           O  
HETATM   14  C11 UNL     1       2.312  -0.220   0.313  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.707  -0.279   0.723  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.671  -0.437  -0.284  1.00  0.00           C  
HETATM   17  C14 UNL     1       6.003  -0.519   0.017  1.00  0.00           C  
HETATM   18  C15 UNL     1       6.438  -0.446   1.337  1.00  0.00           C  
HETATM   19  O4  UNL     1       7.817  -0.535   1.596  1.00  0.00           O  
HETATM   20  C16 UNL     1       5.496  -0.292   2.316  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.147  -0.209   2.013  1.00  0.00           C  
HETATM   22  O5  UNL     1       3.188  -0.053   3.005  1.00  0.00           O  
HETATM   23  C18 UNL     1       1.311  -0.999   0.833  1.00  0.00           C  
HETATM   24  O6  UNL     1       0.075  -0.949   0.421  1.00  0.00           O  
HETATM   25  C19 UNL     1      -0.267  -0.119  -0.541  1.00  0.00           C  
HETATM   26  C20 UNL     1      -5.556   0.592   1.469  1.00  0.00           C  
HETATM   27  O7  UNL     1      -6.406  -0.284   2.145  1.00  0.00           O  
HETATM   28  H1  UNL     1      -6.406  -1.293  -0.109  1.00  0.00           H  
HETATM   29  H2  UNL     1      -5.534  -0.589  -1.455  1.00  0.00           H  
HETATM   30  H3  UNL     1      -4.901  -2.085  -0.542  1.00  0.00           H  
HETATM   31  H4  UNL     1      -2.886   0.329   1.413  1.00  0.00           H  
HETATM   32  H5  UNL     1      -3.077  -1.577  -1.067  1.00  0.00           H  
HETATM   33  H6  UNL     1      -1.940  -1.819   0.312  1.00  0.00           H  
HETATM   34  H7  UNL     1      -3.581   1.321  -3.048  1.00  0.00           H  
HETATM   35  H8  UNL     1      -1.340   2.228  -3.309  1.00  0.00           H  
HETATM   36  H9  UNL     1       2.088   2.603  -2.662  1.00  0.00           H  
HETATM   37  H10 UNL     1       4.365  -0.498  -1.316  1.00  0.00           H  
HETATM   38  H11 UNL     1       6.770  -0.647  -0.763  1.00  0.00           H  
HETATM   39  H12 UNL     1       8.034  -0.448   2.617  1.00  0.00           H  
HETATM   40  H13 UNL     1       5.840  -0.239   3.330  1.00  0.00           H  
HETATM   41  H14 UNL     1       3.392   0.011   3.982  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.578  -1.687   1.627  1.00  0.00           H  
HETATM   43  H16 UNL     1      -4.948   1.170   2.171  1.00  0.00           H  
HETATM   44  H17 UNL     1      -6.108   1.311   0.829  1.00  0.00           H  
HETATM   45  H18 UNL     1      -7.320  -0.277   1.717  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3   26
CONECT    3    4   31
CONECT    4    5   32   33
CONECT    5    6    6   25
CONECT    6    7    8
CONECT    7   34
CONECT    8    9    9   35
CONECT    9   10   11
CONECT   10   36
CONECT   11   12   25   25
CONECT   12   13   13   14
CONECT   14   15   23   23
CONECT   15   16   16   21
CONECT   16   17   37
CONECT   17   18   18   38
CONECT   18   19   20
CONECT   19   39
CONECT   20   21   21   40
CONECT   21   22
CONECT   22   41
CONECT   23   24   42
CONECT   24   25
CONECT   26   27   43   44
CONECT   27   45
END

HMDB0038900
     RDKit          3D
2,3-Dehydrokievitol
 45 47  0  0  0  0  0  0  0  0999 V2000
   -5.3569   -1.0658   -0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7101   -0.2536    0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4000   -0.2605    0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680   -1.0716   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5916   -0.1490   -0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688    0.7100   -1.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2934    0.7097   -2.3186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596    1.5486   -2.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    1.5770   -2.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513    2.4278   -2.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867    0.7176   -1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862    0.6662   -0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706    1.3770   -1.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -0.2195    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074   -0.2794    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6710   -0.4369   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0028   -0.5185    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4378   -0.4461    1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8173   -0.5345    1.5964 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4961   -0.2920    2.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466   -0.2094    2.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1882   -0.0525    3.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109   -0.9990    0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0751   -0.9492    0.4215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2666   -0.1188   -0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5557    0.5920    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4059   -0.2838    2.1454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4065   -1.2931   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5336   -0.5890   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9006   -2.0852   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8857    0.3294    1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774   -1.5774   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395   -1.8188    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806    1.3211   -3.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401    2.2280   -3.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    2.6032   -2.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3649   -0.4979   -1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7696   -0.6472   -0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0340   -0.4481    2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397   -0.2389    3.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3920    0.0110    3.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779   -1.6869    1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9479    1.1703    2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1078    1.3109    0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3205   -0.2772    1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 14 23  2  0
 23 24  1  0
 24 25  1  0
  2 26  1  0
 26 27  1  0
 25  5  1  0
 25 11  2  0
 21 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 22 41  1  0
 23 42  1  0
 26 43  1  0
 26 44  1  0
 27 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2',4',5,7-Tetrahydroxy-8-(4-hydroxy-3-methyl-2-butenyl)isoflavone	HMDB

Chemical Formula

C₂₀H₁₈O₇

Average Molecular Weight

370.3527

Monoisotopic Molecular Weight

370.10525293

IUPAC Name

3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-4H-chromen-4-one

Traditional Name

2,3-dehydrokievitol

CAS Registry Number

104363-17-9

SMILES

C\C(CO)=C/CC1=C2OC=C(C(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C1

InChI Identifier

InChI=1S/C20H18O7/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/h2-3,5-7,9,21-25H,4,8H2,1H3/b10-2+

InChI Key

UFCGXNZEVGKUQA-WTDSWWLTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflav-2-enes

Direct Parent

Isoflavones

Alternative Parents

Substituents

Isoflavone
Hydroxyisoflavonoid
Chromone
1-benzopyran
Benzopyran
Resorcinol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Pyran
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Oxacycle
Organoheterocyclic compound
Alcohol
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Isoflavonoids (LMPK12050299 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038900)
Cell membrane (HMDB: HMDB0038900)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038900)

Source

Exogenous

Exogenous (HMDB: HMDB0038900)

Food

Food (HMDB: HMDB0038900)

Pulse

Bean

Lima bean (FooDB: FOOD00133)

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0038900)
Fabaceae (HMDB: HMDB0038900)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038900)
Phytoalexin (HMDB: HMDB0038900)

Industrial application

Agriculture

Pesticide (HMDB: HMDB0038900)

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	95.68 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.026 g/L	ALOGPS
logP	2.7	ALOGPS
logP	3.22	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	6.41	ChemAxon
pKa (Strongest Basic)	-2.7	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	4	ChemAxon
Refractivity	99.68 m³·mol⁻¹	ChemAxon
Polarizability	37.85 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]+	192.786	30932474
DeepCCS	[M-H]-	190.428	30932474
DeepCCS	[M-2H]-	224.515	30932474
DeepCCS	[M+Na]+	199.744	30932474
AllCCS	[M+H]+	188.1	32859911
AllCCS	[M+H-H2O]+	185.0	32859911
AllCCS	[M+NH4]+	190.9	32859911
AllCCS	[M+Na]+	191.7	32859911
AllCCS	[M-H]-	187.2	32859911
AllCCS	[M+Na-2H]-	187.0	32859911
AllCCS	[M+HCOO]-	187.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	6.42 minutes	32390414
Predicted by Siyang on May 30, 2022	12.1658 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.48 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2117.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	211.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	133.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	147.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	178.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	524.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	470.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	201.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	828.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	422.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1412.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	325.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	353.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	373.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	263.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	50.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,3-Dehydrokievitol	C\C(CO)=C/CC1=C2OC=C(C(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C1	5328.8	Standard polar	33892256
2,3-Dehydrokievitol	C\C(CO)=C/CC1=C2OC=C(C(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C1	3322.4	Standard non polar	33892256
2,3-Dehydrokievitol	C\C(CO)=C/CC1=C2OC=C(C(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C1	3734.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,3-Dehydrokievitol,1TMS,isomer #1	C/C(=C\CC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O)C=C1O)C2=O)CO[Si](C)(C)C	3624.4	Semi standard non polar	33892256
2,3-Dehydrokievitol,1TMS,isomer #2	C/C(=C\CC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1O)C2=O)CO	3595.2	Semi standard non polar	33892256
2,3-Dehydrokievitol,1TMS,isomer #3	C/C(=C\CC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O)C=C1O)C2=O)CO	3592.5	Semi standard non polar	33892256
2,3-Dehydrokievitol,1TMS,isomer #4	C/C(=C\CC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O)CO	3564.3	Semi standard non polar	33892256
2,3-Dehydrokievitol,1TMS,isomer #5	C/C(=C\CC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O)CO	3594.7	Semi standard non polar	33892256
2,3-Dehydrokievitol,2TMS,isomer #1	C/C(=C\CC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O)C=C1O)C2=O)CO[Si](C)(C)C	3508.0	Semi standard non polar	33892256
2,3-Dehydrokievitol,2TMS,isomer #10	C/C(=C\CC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C2=O)CO	3469.5	Semi standard non polar	33892256
2,3-Dehydrokievitol,2TMS,isomer #2	C/C(=C\CC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1O)C2=O)CO[Si](C)(C)C	3512.5	Semi standard non polar	33892256
2,3-Dehydrokievitol,2TMS,isomer #3	C/C(=C\CC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O)CO[Si](C)(C)C	3496.6	Semi standard non polar	33892256
2,3-Dehydrokievitol,2TMS,isomer #4	C/C(=C\CC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O)CO[Si](C)(C)C	3494.8	Semi standard non polar	33892256
2,3-Dehydrokievitol,2TMS,isomer #5	C/C(=C\CC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1O)C2=O)CO	3484.9	Semi standard non polar	33892256
2,3-Dehydrokievitol,2TMS,isomer #6	C/C(=C\CC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O)CO	3475.1	Semi standard non polar	33892256
2,3-Dehydrokievitol,2TMS,isomer #7	C/C(=C\CC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O)CO	3474.9	Semi standard non polar	33892256
2,3-Dehydrokievitol,2TMS,isomer #8	C/C(=C\CC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O)CO	3465.3	Semi standard non polar	33892256
2,3-Dehydrokievitol,2TMS,isomer #9	C/C(=C\CC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O)CO	3467.7	Semi standard non polar	33892256
2,3-Dehydrokievitol,3TMS,isomer #1	C/C(=C\CC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1O)C2=O)CO[Si](C)(C)C	3418.7	Semi standard non polar	33892256
2,3-Dehydrokievitol,3TMS,isomer #10	C/C(=C\CC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C2=O)CO	3392.0	Semi standard non polar	33892256
2,3-Dehydrokievitol,3TMS,isomer #2	C/C(=C\CC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O)CO[Si](C)(C)C	3403.5	Semi standard non polar	33892256
2,3-Dehydrokievitol,3TMS,isomer #3	C/C(=C\CC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O)CO[Si](C)(C)C	3399.4	Semi standard non polar	33892256
2,3-Dehydrokievitol,3TMS,isomer #4	C/C(=C\CC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O)CO[Si](C)(C)C	3421.9	Semi standard non polar	33892256
2,3-Dehydrokievitol,3TMS,isomer #5	C/C(=C\CC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O)CO[Si](C)(C)C	3410.3	Semi standard non polar	33892256
2,3-Dehydrokievitol,3TMS,isomer #6	C/C(=C\CC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C2=O)CO[Si](C)(C)C	3410.2	Semi standard non polar	33892256
2,3-Dehydrokievitol,3TMS,isomer #7	C/C(=C\CC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O)CO	3401.4	Semi standard non polar	33892256
2,3-Dehydrokievitol,3TMS,isomer #8	C/C(=C\CC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O)CO	3385.5	Semi standard non polar	33892256
2,3-Dehydrokievitol,3TMS,isomer #9	C/C(=C\CC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C2=O)CO	3392.9	Semi standard non polar	33892256
2,3-Dehydrokievitol,4TMS,isomer #1	C/C(=C\CC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O)CO[Si](C)(C)C	3361.7	Semi standard non polar	33892256
2,3-Dehydrokievitol,4TMS,isomer #2	C/C(=C\CC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O)CO[Si](C)(C)C	3334.2	Semi standard non polar	33892256
2,3-Dehydrokievitol,4TMS,isomer #3	C/C(=C\CC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C2=O)CO[Si](C)(C)C	3342.1	Semi standard non polar	33892256
2,3-Dehydrokievitol,4TMS,isomer #4	C/C(=C\CC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C2=O)CO[Si](C)(C)C	3353.4	Semi standard non polar	33892256
2,3-Dehydrokievitol,4TMS,isomer #5	C/C(=C\CC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C2=O)CO	3340.0	Semi standard non polar	33892256
2,3-Dehydrokievitol,5TMS,isomer #1	C/C(=C\CC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C2=O)CO[Si](C)(C)C	3342.0	Semi standard non polar	33892256
2,3-Dehydrokievitol,1TBDMS,isomer #1	C/C(=C\CC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O)C=C1O)C2=O)CO[Si](C)(C)C(C)(C)C	3927.6	Semi standard non polar	33892256
2,3-Dehydrokievitol,1TBDMS,isomer #2	C/C(=C\CC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1O)C2=O)CO	3882.6	Semi standard non polar	33892256
2,3-Dehydrokievitol,1TBDMS,isomer #3	C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O)C=C1O)C2=O)CO	3879.6	Semi standard non polar	33892256
2,3-Dehydrokievitol,1TBDMS,isomer #4	C/C(=C\CC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C2=O)CO	3849.3	Semi standard non polar	33892256
2,3-Dehydrokievitol,1TBDMS,isomer #5	C/C(=C\CC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C2=O)CO	3870.5	Semi standard non polar	33892256
2,3-Dehydrokievitol,2TBDMS,isomer #1	C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O)C=C1O)C2=O)CO[Si](C)(C)C(C)(C)C	4057.8	Semi standard non polar	33892256
2,3-Dehydrokievitol,2TBDMS,isomer #10	C/C(=C\CC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C2=O)CO	3987.1	Semi standard non polar	33892256
2,3-Dehydrokievitol,2TBDMS,isomer #2	C/C(=C\CC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1O)C2=O)CO[Si](C)(C)C(C)(C)C	4076.8	Semi standard non polar	33892256
2,3-Dehydrokievitol,2TBDMS,isomer #3	C/C(=C\CC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C2=O)CO[Si](C)(C)C(C)(C)C	4069.6	Semi standard non polar	33892256
2,3-Dehydrokievitol,2TBDMS,isomer #4	C/C(=C\CC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C2=O)CO[Si](C)(C)C(C)(C)C	4035.0	Semi standard non polar	33892256
2,3-Dehydrokievitol,2TBDMS,isomer #5	C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1O)C2=O)CO	3992.4	Semi standard non polar	33892256
2,3-Dehydrokievitol,2TBDMS,isomer #6	C/C(=C\CC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C2=O)CO	4011.7	Semi standard non polar	33892256
2,3-Dehydrokievitol,2TBDMS,isomer #7	C/C(=C\CC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C2=O)CO	3976.9	Semi standard non polar	33892256
2,3-Dehydrokievitol,2TBDMS,isomer #8	C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C2=O)CO	3993.0	Semi standard non polar	33892256
2,3-Dehydrokievitol,2TBDMS,isomer #9	C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C2=O)CO	3961.7	Semi standard non polar	33892256
2,3-Dehydrokievitol,3TBDMS,isomer #1	C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1O)C2=O)CO[Si](C)(C)C(C)(C)C	4146.6	Semi standard non polar	33892256
2,3-Dehydrokievitol,3TBDMS,isomer #10	C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C2=O)CO	4073.9	Semi standard non polar	33892256
2,3-Dehydrokievitol,3TBDMS,isomer #2	C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C2=O)CO[Si](C)(C)C(C)(C)C	4146.3	Semi standard non polar	33892256
2,3-Dehydrokievitol,3TBDMS,isomer #3	C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C2=O)CO[Si](C)(C)C(C)(C)C	4109.4	Semi standard non polar	33892256
2,3-Dehydrokievitol,3TBDMS,isomer #4	C/C(=C\CC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C2=O)CO[Si](C)(C)C(C)(C)C	4174.2	Semi standard non polar	33892256
2,3-Dehydrokievitol,3TBDMS,isomer #5	C/C(=C\CC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C2=O)CO[Si](C)(C)C(C)(C)C	4130.1	Semi standard non polar	33892256
2,3-Dehydrokievitol,3TBDMS,isomer #6	C/C(=C\CC1=C(O)C=C(O)C2=C1OC=C(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	4146.7	Semi standard non polar	33892256
2,3-Dehydrokievitol,3TBDMS,isomer #7	C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C2=O)CO	4098.9	Semi standard non polar	33892256
2,3-Dehydrokievitol,3TBDMS,isomer #8	C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C2=O)CO	4059.5	Semi standard non polar	33892256
2,3-Dehydrokievitol,3TBDMS,isomer #9	C/C(=C\CC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C2=O)CO	4091.2	Semi standard non polar	33892256
2,3-Dehydrokievitol,4TBDMS,isomer #1	C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C2=O)CO[Si](C)(C)C(C)(C)C	4219.6	Semi standard non polar	33892256
2,3-Dehydrokievitol,4TBDMS,isomer #2	C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C2=O)CO[Si](C)(C)C(C)(C)C	4166.2	Semi standard non polar	33892256
2,3-Dehydrokievitol,4TBDMS,isomer #3	C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC=C(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	4200.9	Semi standard non polar	33892256
2,3-Dehydrokievitol,4TBDMS,isomer #4	C/C(=C\CC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(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	4212.5	Semi standard non polar	33892256
2,3-Dehydrokievitol,4TBDMS,isomer #5	C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C2=O)CO	4187.5	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 - 2,3-Dehydrokievitol GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-0109000000-d5d8d601ced833cb0aed	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dehydrokievitol GC-MS (4 TMS) - 70eV, Positive	splash10-0006-1100049000-e1d5bece02fb688b24d5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dehydrokievitol 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 - 2,3-Dehydrokievitol 10V, Positive-QTOF	splash10-0uk9-1019000000-b64203204a42e55fce5c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dehydrokievitol 20V, Positive-QTOF	splash10-0uki-4029000000-0780870507c4b6117d81	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dehydrokievitol 40V, Positive-QTOF	splash10-0ukc-9144000000-f95132eff2b01e7b47af	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dehydrokievitol 10V, Negative-QTOF	splash10-014i-0009000000-e7e0843c0cb61fa0c125	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dehydrokievitol 20V, Negative-QTOF	splash10-0ldr-0239000000-ba1c592b8426f5a69c0c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dehydrokievitol 40V, Negative-QTOF	splash10-0a4i-5911000000-1ec0b7c79d02762f7c2a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dehydrokievitol 10V, Negative-QTOF	splash10-0uxr-0009000000-64bbf5697cb8295644c5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dehydrokievitol 20V, Negative-QTOF	splash10-0fe0-0019000000-30675c8f90488b69a7e2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dehydrokievitol 40V, Negative-QTOF	splash10-00e9-0298000000-b9da085272c49b5ed261	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dehydrokievitol 10V, Positive-QTOF	splash10-00dj-0069000000-8e790ea05550c22c35c4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dehydrokievitol 20V, Positive-QTOF	splash10-0002-0093000000-3c1c4d4f627c8165c3c7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dehydrokievitol 40V, Positive-QTOF	splash10-000b-2196000000-a2fb53a642bd861e949c	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018364

KNApSAcK ID

C00009903

Chemspider ID

24842823

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44257318

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1872541

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 2,3-Dehydrokievitol (HMDB0038900)

MOL for HMDB0038900 (2,3-Dehydrokievitol)

3D MOL for HMDB0038900 (2,3-Dehydrokievitol)

3D SDF for HMDB0038900 (2,3-Dehydrokievitol)

3D-SDF for HMDB0038900 (2,3-Dehydrokievitol)

PDB for HMDB0038900 (2,3-Dehydrokievitol)

3D PDB for HMDB0038900 (2,3-Dehydrokievitol)

SMILES for HMDB0038900 (2,3-Dehydrokievitol)

INCHI for HMDB0038900 (2,3-Dehydrokievitol)

Structure for HMDB0038900 (2,3-Dehydrokievitol)

3D Structure for HMDB0038900 (2,3-Dehydrokievitol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra