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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:07:10 UTC

Update Date

2022-03-07 02:55:54 UTC

HMDB ID

HMDB0038774

Secondary Accession Numbers

HMDB38774

Metabolite Identification

Common Name

5-Deoxykievitol

Description

5-Deoxykievitol belongs to the class of organic compounds known as 8-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 8-position. Thus, 5-deoxykievitol is considered to be a flavonoid. 5-Deoxykievitol has been detected, but not quantified in, lima beans (Phaseolus lunatus) and pulses. This could make 5-deoxykievitol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Deoxykievitol.

Structure

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


  Mrv0541 05061310392D          

 26 28  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
    1.4289    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
    5.7158    2.4750    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
    2.1434    2.0625    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
    0.7145    1.2375    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
    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
    0.0000    0.8250    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
    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
  7  6  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  2  0  0  0  0
 11  9  1  0  0  0  0
 12  3  1  0  0  0  0
 12  8  2  0  0  0  0
 13  5  1  0  0  0  0
 14  4  1  0  0  0  0
 15  6  1  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17  7  1  0  0  0  0
 17 14  2  0  0  0  0
 18  8  1  0  0  0  0
 18 13  2  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  2  0  0  0  0
 21  9  1  0  0  0  0
 22 12  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  2  0  0  0  0
 26 10  1  0  0  0  0
 26 20  1  0  0  0  0
M  END

HMDB0038774
     RDKit          3D
5-Deoxykievitol
 46 48  0  0  0  0  0  0  0  0999 V2000
   -3.7684    0.6470    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1610    0.5189   -1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465   -0.3142   -2.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729   -1.2145   -1.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369   -1.3852   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4657   -2.0916    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438   -2.6289    0.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8957   -2.3059    1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427   -1.7962    1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263   -1.0708    0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -0.8719   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -0.1416   -1.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844    0.4377   -1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092   -0.3400   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839    0.3071    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8936    1.4860   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1012    2.0651   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9356    1.4604    0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1402    2.0674    1.1224 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547    0.2931    1.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3382   -0.2700    1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9539   -1.4566    1.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3696   -0.5128    1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982   -0.2346    2.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3127    1.3852   -1.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9711    2.7242   -1.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1877    1.6761    0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116    0.7670    0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3363   -0.0183    0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9493   -0.3068   -3.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071   -2.2577   -2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -0.9141   -2.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   -2.5091   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844   -2.8622    2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278   -1.9338    2.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929    1.4730   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388    0.4694   -1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021   -1.3617   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066    1.9275   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4029    2.9862   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3481    2.7542    1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2372   -0.1458    2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655   -1.8892    2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5346    1.0868   -2.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1925    1.2132   -1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2174    3.0879   -0.7957 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
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 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  1  0
 23 24  2  0
  2 25  1  0
 25 26  1  0
 11  5  1  0
 21 15  1  0
 23 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  0
M  END


  Mrv0541 05061310392D          

 26 28  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
    1.4289    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
    5.7158    2.4750    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
    2.1434    2.0625    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
    0.7145    1.2375    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
    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
    0.0000    0.8250    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
    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
  7  6  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  2  0  0  0  0
 11  9  1  0  0  0  0
 12  3  1  0  0  0  0
 12  8  2  0  0  0  0
 13  5  1  0  0  0  0
 14  4  1  0  0  0  0
 15  6  1  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17  7  1  0  0  0  0
 17 14  2  0  0  0  0
 18  8  1  0  0  0  0
 18 13  2  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  2  0  0  0  0
 21  9  1  0  0  0  0
 22 12  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  2  0  0  0  0
 26 10  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038774

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CO)=C/CC1=C(O)C=CC2=C1OCC(C2=O)C1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O6/c1-11(9-21)2-4-14-17(23)7-6-15-19(25)16(10-26-20(14)15)13-5-3-12(22)8-18(13)24/h2-3,5-8,16,21-24H,4,9-10H2,1H3/b11-2+

> <INCHI_KEY>
VPCRIHAWNUNORJ-BIIKFXOESA-N

> <FORMULA>
C20H20O6

> <MOLECULAR_WEIGHT>
356.3692

> <EXACT_MASS>
356.125988372

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.749738034323435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2,4-dihydroxyphenyl)-7-hydroxy-8-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.525453956666667

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.094737357100104

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.580418614397934

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7258165160027836

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
97.69399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-deoxykievitol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038774
     RDKit          3D
5-Deoxykievitol
 46 48  0  0  0  0  0  0  0  0999 V2000
   -3.7684    0.6470    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1610    0.5189   -1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465   -0.3142   -2.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729   -1.2145   -1.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369   -1.3852   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4657   -2.0916    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438   -2.6289    0.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8957   -2.3059    1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427   -1.7962    1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263   -1.0708    0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -0.8719   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -0.1416   -1.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844    0.4377   -1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092   -0.3400   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839    0.3071    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8936    1.4860   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1012    2.0651   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9356    1.4604    0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1402    2.0674    1.1224 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547    0.2931    1.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3382   -0.2700    1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9539   -1.4566    1.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3696   -0.5128    1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982   -0.2346    2.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3127    1.3852   -1.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9711    2.7242   -1.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1877    1.6761    0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116    0.7670    0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3363   -0.0183    0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9493   -0.3068   -3.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071   -2.2577   -2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -0.9141   -2.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   -2.5091   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844   -2.8622    2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278   -1.9338    2.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929    1.4730   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388    0.4694   -1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021   -1.3617   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066    1.9275   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4029    2.9862   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3481    2.7542    1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2372   -0.1458    2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655   -1.8892    2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5346    1.0868   -2.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1925    1.2132   -1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2174    3.0879   -0.7957 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
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 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  1  0
 23 24  2  0
  2 25  1  0
 25 26  1  0
 11  5  1  0
 21 15  1  0
 23 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  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       2.667   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      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   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       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2    4   11                                                       
CONECT    3    5   12                                                       
CONECT    4    2   14                                                       
CONECT    5    3   13                                                       
CONECT    6    7   15                                                       
CONECT    7    6   17                                                       
CONECT    8   12   18                                                       
CONECT    9   11   21                                                       
CONECT   10   16   26                                                       
CONECT   11    1    2    9                                                  
CONECT   12    3    8   22                                                  
CONECT   13    5   16   18                                                  
CONECT   14    4   17   20                                                  
CONECT   15    6   19   20                                                  
CONECT   16   10   13   19                                                  
CONECT   17    7   14   23                                                  
CONECT   18    8   13   24                                                  
CONECT   19   15   16   25                                                  
CONECT   20   14   15   26                                                  
CONECT   21    9                                                            
CONECT   22   12                                                            
CONECT   23   17                                                            
CONECT   24   18                                                            
CONECT   25   19                                                            
CONECT   26   10   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0038774
HETATM    1  C1  UNL     1      -3.768   0.647   0.133  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.161   0.519  -1.288  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.547  -0.314  -2.069  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.473  -1.215  -1.815  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.837  -1.385  -0.528  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.466  -2.092   0.450  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.744  -2.629   0.230  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.896  -2.306   1.662  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.643  -1.796   1.918  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.026  -1.071   0.941  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.577  -0.872  -0.273  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.116  -0.142  -1.234  1.00  0.00           O  
HETATM   13  C11 UNL     1       1.384   0.438  -1.050  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.209  -0.340  -0.040  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.484   0.307   0.247  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.894   1.486  -0.373  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.101   2.065  -0.081  1.00  0.00           C  
HETATM   18  C16 UNL     1       5.936   1.460   0.854  1.00  0.00           C  
HETATM   19  O3  UNL     1       7.140   2.067   1.122  1.00  0.00           O  
HETATM   20  C17 UNL     1       5.555   0.293   1.482  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.338  -0.270   1.174  1.00  0.00           C  
HETATM   22  O4  UNL     1       3.954  -1.457   1.814  1.00  0.00           O  
HETATM   23  C19 UNL     1       1.370  -0.513   1.178  1.00  0.00           C  
HETATM   24  O5  UNL     1       1.698  -0.235   2.335  1.00  0.00           O  
HETATM   25  C20 UNL     1      -5.313   1.385  -1.820  1.00  0.00           C  
HETATM   26  O6  UNL     1      -4.971   2.724  -1.663  1.00  0.00           O  
HETATM   27  H1  UNL     1      -4.188   1.676   0.439  1.00  0.00           H  
HETATM   28  H2  UNL     1      -2.712   0.767   0.332  1.00  0.00           H  
HETATM   29  H3  UNL     1      -4.336  -0.018   0.818  1.00  0.00           H  
HETATM   30  H4  UNL     1      -3.949  -0.307  -3.126  1.00  0.00           H  
HETATM   31  H5  UNL     1      -2.707  -2.258  -2.280  1.00  0.00           H  
HETATM   32  H6  UNL     1      -1.620  -0.914  -2.531  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.235  -2.509  -0.645  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.384  -2.862   2.440  1.00  0.00           H  
HETATM   35  H9  UNL     1      -0.128  -1.934   2.876  1.00  0.00           H  
HETATM   36  H10 UNL     1       1.293   1.473  -0.635  1.00  0.00           H  
HETATM   37  H11 UNL     1       1.939   0.469  -1.996  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.402  -1.362  -0.480  1.00  0.00           H  
HETATM   39  H13 UNL     1       3.207   1.927  -1.104  1.00  0.00           H  
HETATM   40  H14 UNL     1       5.403   2.986  -0.577  1.00  0.00           H  
HETATM   41  H15 UNL     1       7.348   2.754   1.805  1.00  0.00           H  
HETATM   42  H16 UNL     1       6.237  -0.146   2.207  1.00  0.00           H  
HETATM   43  H17 UNL     1       4.565  -1.889   2.492  1.00  0.00           H  
HETATM   44  H18 UNL     1      -5.535   1.087  -2.841  1.00  0.00           H  
HETATM   45  H19 UNL     1      -6.192   1.213  -1.140  1.00  0.00           H  
HETATM   46  H20 UNL     1      -5.217   3.088  -0.796  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3   25
CONECT    3    4   30
CONECT    4    5   31   32
CONECT    5    6    6   11
CONECT    6    7    8
CONECT    7   33
CONECT    8    9    9   34
CONECT    9   10   35
CONECT   10   11   11   23
CONECT   11   12
CONECT   12   13
CONECT   13   14   36   37
CONECT   14   15   23   38
CONECT   15   16   16   21
CONECT   16   17   39
CONECT   17   18   18   40
CONECT   18   19   20
CONECT   19   41
CONECT   20   21   21   42
CONECT   21   22
CONECT   22   43
CONECT   23   24   24
CONECT   25   26   44   45
CONECT   26   46
END

HMDB0038774
     RDKit          3D
5-Deoxykievitol
 46 48  0  0  0  0  0  0  0  0999 V2000
   -3.7684    0.6470    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1610    0.5189   -1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465   -0.3142   -2.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729   -1.2145   -1.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369   -1.3852   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4657   -2.0916    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438   -2.6289    0.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8957   -2.3059    1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427   -1.7962    1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263   -1.0708    0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -0.8719   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -0.1416   -1.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844    0.4377   -1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092   -0.3400   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839    0.3071    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8936    1.4860   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1012    2.0651   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9356    1.4604    0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1402    2.0674    1.1224 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547    0.2931    1.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3382   -0.2700    1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9539   -1.4566    1.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3696   -0.5128    1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982   -0.2346    2.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3127    1.3852   -1.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9711    2.7242   -1.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1877    1.6761    0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116    0.7670    0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3363   -0.0183    0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9493   -0.3068   -3.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071   -2.2577   -2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -0.9141   -2.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   -2.5091   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844   -2.8622    2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278   -1.9338    2.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929    1.4730   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388    0.4694   -1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021   -1.3617   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066    1.9275   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4029    2.9862   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3481    2.7542    1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2372   -0.1458    2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655   -1.8892    2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5346    1.0868   -2.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1925    1.2132   -1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2174    3.0879   -0.7957 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
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 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  1  0
 23 24  2  0
  2 25  1  0
 25 26  1  0
 11  5  1  0
 21 15  1  0
 23 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀O₆

Average Molecular Weight

356.3692

Monoisotopic Molecular Weight

356.125988372

IUPAC Name

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

Traditional Name

5-deoxykievitol

CAS Registry Number

104380-54-3

SMILES

C\C(CO)=C/CC1=C(O)C=CC2=C1OCC(C2=O)C1=C(O)C=C(O)C=C1

InChI Identifier

InChI=1S/C20H20O6/c1-11(9-21)2-4-14-17(23)7-6-15-19(25)16(10-26-20(14)15)13-5-3-12(22)8-18(13)24/h2-3,5-8,16,21-24H,4,9-10H2,1H3/b11-2+

InChI Key

VPCRIHAWNUNORJ-BIIKFXOESA-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
Chromane
Benzopyran
1-benzopyran
Resorcinol
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Primary alcohol
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Isoflavonoids (LMPK12050460 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038774)
Cytoplasm (HMDB: HMDB0038774)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038774)

Source

Exogenous

Food

Food (HMDB: HMDB0038774)

Pulse

Bean

Lima bean (FooDB: FOOD00133)

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0038774)
Fabaceae (HMDB: HMDB0038774)

Process

Not Available

Role

Industrial application

Agriculture

Pesticide

Insecticide

pesticide (HMDB: HMDB0038774)

Biological role

phytoalexin (HMDB: HMDB0038774)

Nutrient

Nutrient (HMDB: HMDB0038774)

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	329.1 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	0.024 g/L	ALOGPS
logP	2.36	ALOGPS
logP	2.53	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	7.58	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	97.69 m³·mol⁻¹	ChemAxon
Polarizability	36.75 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]+	182.167	31661259
DarkChem	[M-H]-	180.299	31661259
DeepCCS	[M+H]+	196.442	30932474
DeepCCS	[M-H]-	193.736	30932474
DeepCCS	[M-2H]-	228.375	30932474
DeepCCS	[M+Na]+	204.175	30932474
AllCCS	[M+H]+	186.3	32859911
AllCCS	[M+H-H2O]+	183.1	32859911
AllCCS	[M+NH4]+	189.1	32859911
AllCCS	[M+Na]+	189.9	32859911
AllCCS	[M-H]-	186.9	32859911
AllCCS	[M+Na-2H]-	186.8	32859911
AllCCS	[M+HCOO]-	186.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Deoxykievitol	C\C(CO)=C/CC1=C(O)C=CC2=C1OCC(C2=O)C1=C(O)C=C(O)C=C1	4677.5	Standard polar	33892256
5-Deoxykievitol	C\C(CO)=C/CC1=C(O)C=CC2=C1OCC(C2=O)C1=C(O)C=C(O)C=C1	3423.1	Standard non polar	33892256
5-Deoxykievitol	C\C(CO)=C/CC1=C(O)C=CC2=C1OCC(C2=O)C1=C(O)C=C(O)C=C1	3596.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Deoxykievitol,1TMS,isomer #1	C/C(=C\CC1=C(O)C=CC2=C1OCC(C1=CC=C(O)C=C1O)C2=O)CO[Si](C)(C)C	3391.2	Semi standard non polar	33892256
5-Deoxykievitol,1TMS,isomer #2	C/C(=C\CC1=C(O[Si](C)(C)C)C=CC2=C1OCC(C1=CC=C(O)C=C1O)C2=O)CO	3355.7	Semi standard non polar	33892256
5-Deoxykievitol,1TMS,isomer #3	C/C(=C\CC1=C(O)C=CC2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O)CO	3328.0	Semi standard non polar	33892256
5-Deoxykievitol,1TMS,isomer #4	C/C(=C\CC1=C(O)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O)CO	3377.3	Semi standard non polar	33892256
5-Deoxykievitol,2TMS,isomer #1	C/C(=C\CC1=C(O[Si](C)(C)C)C=CC2=C1OCC(C1=CC=C(O)C=C1O)C2=O)CO[Si](C)(C)C	3289.4	Semi standard non polar	33892256
5-Deoxykievitol,2TMS,isomer #2	C/C(=C\CC1=C(O)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O)CO[Si](C)(C)C	3296.7	Semi standard non polar	33892256
5-Deoxykievitol,2TMS,isomer #3	C/C(=C\CC1=C(O)C=CC2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O)CO[Si](C)(C)C	3258.9	Semi standard non polar	33892256
5-Deoxykievitol,2TMS,isomer #4	C/C(=C\CC1=C(O[Si](C)(C)C)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O)CO	3292.9	Semi standard non polar	33892256
5-Deoxykievitol,2TMS,isomer #5	C/C(=C\CC1=C(O[Si](C)(C)C)C=CC2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O)CO	3265.7	Semi standard non polar	33892256
5-Deoxykievitol,2TMS,isomer #6	C/C(=C\CC1=C(O)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C2=O)CO	3262.2	Semi standard non polar	33892256
5-Deoxykievitol,3TMS,isomer #1	C/C(=C\CC1=C(O[Si](C)(C)C)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O)CO[Si](C)(C)C	3223.3	Semi standard non polar	33892256
5-Deoxykievitol,3TMS,isomer #2	C/C(=C\CC1=C(O[Si](C)(C)C)C=CC2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O)CO[Si](C)(C)C	3189.1	Semi standard non polar	33892256
5-Deoxykievitol,3TMS,isomer #3	C/C(=C\CC1=C(O)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C2=O)CO[Si](C)(C)C	3196.1	Semi standard non polar	33892256
5-Deoxykievitol,3TMS,isomer #4	C/C(=C\CC1=C(O[Si](C)(C)C)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C2=O)CO	3203.9	Semi standard non polar	33892256
5-Deoxykievitol,4TMS,isomer #1	C/C(=C\CC1=C(O[Si](C)(C)C)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C2=O)CO[Si](C)(C)C	3184.8	Semi standard non polar	33892256
5-Deoxykievitol,1TBDMS,isomer #1	C/C(=C\CC1=C(O)C=CC2=C1OCC(C1=CC=C(O)C=C1O)C2=O)CO[Si](C)(C)C(C)(C)C	3658.7	Semi standard non polar	33892256
5-Deoxykievitol,1TBDMS,isomer #2	C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1OCC(C1=CC=C(O)C=C1O)C2=O)CO	3619.2	Semi standard non polar	33892256
5-Deoxykievitol,1TBDMS,isomer #3	C/C(=C\CC1=C(O)C=CC2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C2=O)CO	3597.3	Semi standard non polar	33892256
5-Deoxykievitol,1TBDMS,isomer #4	C/C(=C\CC1=C(O)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C2=O)CO	3641.1	Semi standard non polar	33892256
5-Deoxykievitol,2TBDMS,isomer #1	C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1OCC(C1=CC=C(O)C=C1O)C2=O)CO[Si](C)(C)C(C)(C)C	3804.5	Semi standard non polar	33892256
5-Deoxykievitol,2TBDMS,isomer #2	C/C(=C\CC1=C(O)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C2=O)CO[Si](C)(C)C(C)(C)C	3829.7	Semi standard non polar	33892256
5-Deoxykievitol,2TBDMS,isomer #3	C/C(=C\CC1=C(O)C=CC2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C2=O)CO[Si](C)(C)C(C)(C)C	3776.5	Semi standard non polar	33892256
5-Deoxykievitol,2TBDMS,isomer #4	C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C2=O)CO	3790.4	Semi standard non polar	33892256
5-Deoxykievitol,2TBDMS,isomer #5	C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C2=O)CO	3738.6	Semi standard non polar	33892256
5-Deoxykievitol,2TBDMS,isomer #6	C/C(=C\CC1=C(O)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C2=O)CO	3745.9	Semi standard non polar	33892256
5-Deoxykievitol,3TBDMS,isomer #1	C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C2=O)CO[Si](C)(C)C(C)(C)C	3924.8	Semi standard non polar	33892256
5-Deoxykievitol,3TBDMS,isomer #2	C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C2=O)CO[Si](C)(C)C(C)(C)C	3864.1	Semi standard non polar	33892256
5-Deoxykievitol,3TBDMS,isomer #3	C/C(=C\CC1=C(O)C=CC2=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	3901.0	Semi standard non polar	33892256
5-Deoxykievitol,3TBDMS,isomer #4	C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C2=O)CO	3873.3	Semi standard non polar	33892256
5-Deoxykievitol,4TBDMS,isomer #1	C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=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	4023.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Deoxykievitol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00b9-1529000000-e315b27fdd6ad3ef2ab9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Deoxykievitol GC-MS (4 TMS) - 70eV, Positive	splash10-0fir-2150059000-646103fae57cc90cb3bd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Deoxykievitol 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 - 5-Deoxykievitol 10V, Positive-QTOF	splash10-052r-1139000000-5a94e2beeb6cd9f257b4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxykievitol 20V, Positive-QTOF	splash10-00dr-5879000000-0f86c3286172ae278951	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxykievitol 40V, Positive-QTOF	splash10-0g4i-6921000000-96823ffa9f60f68de356	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxykievitol 10V, Negative-QTOF	splash10-0a4i-0009000000-8a5139521ef4f1b69b8a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxykievitol 20V, Negative-QTOF	splash10-0a4i-0349000000-02959bafe7e9090e1045	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxykievitol 40V, Negative-QTOF	splash10-0a4i-4910000000-363a72d565ec8aaaf40e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxykievitol 10V, Positive-QTOF	splash10-052r-0396000000-438970464fb361086b73	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxykievitol 20V, Positive-QTOF	splash10-004i-0951000000-999ae867b8ea1994c245	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxykievitol 40V, Positive-QTOF	splash10-044s-0920000000-a4cc245319374e477c57	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxykievitol 10V, Negative-QTOF	splash10-000i-0009000000-5538b30fead793db1b3b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxykievitol 20V, Negative-QTOF	splash10-052r-0029000000-b5de1a4dfd6881bc0bca	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxykievitol 40V, Negative-QTOF	splash10-0569-4943000000-1307a8de7d8e6ee9504d	2021-09-22	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

FDB018193

KNApSAcK ID

C00009965

Chemspider ID

24842911

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44257381

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1871221

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 5-Deoxykievitol (HMDB0038774)

MOL for HMDB0038774 (5-Deoxykievitol)

3D MOL for HMDB0038774 (5-Deoxykievitol)

3D SDF for HMDB0038774 (5-Deoxykievitol)

3D-SDF for HMDB0038774 (5-Deoxykievitol)

PDB for HMDB0038774 (5-Deoxykievitol)

3D PDB for HMDB0038774 (5-Deoxykievitol)

SMILES for HMDB0038774 (5-Deoxykievitol)

INCHI for HMDB0038774 (5-Deoxykievitol)

Structure for HMDB0038774 (5-Deoxykievitol)

3D Structure for HMDB0038774 (5-Deoxykievitol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra