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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:23:51 UTC

Update Date

2022-03-07 02:55:38 UTC

HMDB ID

HMDB0038113

Secondary Accession Numbers

HMDB38113

Metabolite Identification

Common Name

5-Deoxykievitone hydrate

Description

5-Deoxykievitone hydrate belongs to the class of organic compounds known as 8-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 8-position. 5-Deoxykievitone hydrate has been detected, but not quantified in, gram beans (Vigna mungo) and pulses. This could make 5-deoxykievitone hydrate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Deoxykievitone hydrate.

Structure

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

  Mrv0541 05061310142D          

 26 28  0  0  0  0            999 V2000
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    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
    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 C   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
   -0.1105   -1.2375    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  3  2  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  1  0  0  0  0
 13  7  1  0  0  0  0
 14  5  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16  6  1  0  0  0  0
 16 13  2  0  0  0  0
 17  9  1  0  0  0  0
 17 12  2  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  2  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20  8  1  0  0  0  0
 21 11  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  2  0  0  0  0
 25 20  1  0  0  0  0
 26 10  1  0  0  0  0
 26 19  1  0  0  0  0
M  END

HMDB0038113
     RDKit          3D
5-Deoxykievitone hydrate
 48 50  0  0  0  0  0  0  0  0999 V2000
   -3.3680   -0.1620    1.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8857   -1.0912    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168   -2.4567    0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2463   -1.3791    0.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9419   -0.5292   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547   -0.0475   -1.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365    1.0404   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776    2.3693   -1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5181    2.7680   -1.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056    3.3970   -0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645    3.1059   -0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919    1.7766   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918    0.7781   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3043   -0.5553   -0.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957   -0.8596    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699   -0.0167   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3132   -0.2921    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671   -0.0070    1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3531   -0.2046    1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1102   -0.6928    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4882   -0.8959    0.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4482   -0.9901   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1109   -0.7935   -0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108   -1.0817   -2.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5651    1.3778    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572    2.1336    0.9727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8754   -0.4308    2.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6568    0.8560    1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693   -0.2610    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8826   -3.2236    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631   -2.4615    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0319   -2.7619   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8384   -0.9471    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233   -1.4037   -1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8331    0.1553   -0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0665   -0.9709   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285    0.1215   -2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1278    2.0172   -1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524    4.4359   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828    3.8325    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331   -1.9275    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222   -0.5817    1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -0.0209   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748    0.3989    2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347    0.0560    2.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9883   -0.6962    1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0011   -1.3907   -1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250   -1.4877   -2.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 16 25  1  0
 25 26  2  0
 13  7  1  0
 23 17  1  0
 25 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 24 48  1  0
M  END

  Mrv0541 05061310142D          

 26 28  0  0  0  0            999 V2000
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    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
    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 C   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
   -0.1105   -1.2375    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  3  2  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  1  0  0  0  0
 13  7  1  0  0  0  0
 14  5  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16  6  1  0  0  0  0
 16 13  2  0  0  0  0
 17  9  1  0  0  0  0
 17 12  2  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  2  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20  8  1  0  0  0  0
 21 11  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  2  0  0  0  0
 25 20  1  0  0  0  0
 26 10  1  0  0  0  0
 26 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038113

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(O)CCC1=C(O)C=CC2=C1OCC(C2=O)C1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O6/c1-20(2,25)8-7-13-16(22)6-5-14-18(24)15(10-26-19(13)14)12-4-3-11(21)9-17(12)23/h3-6,9,15,21-23,25H,7-8,10H2,1-2H3

> <INCHI_KEY>
BYQKGWSQMLLYGJ-UHFFFAOYSA-N

> <FORMULA>
C20H22O6

> <MOLECULAR_WEIGHT>
358.3851

> <EXACT_MASS>
358.141638436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.18607738758142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.740689909666666

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.125729536206205

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.082588826673215

> <JCHEM_PKA_STRONGEST_BASIC>
-2.630463272858024

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
96.90539999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-deoxykievitone hydrate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038113
     RDKit          3D
5-Deoxykievitone hydrate
 48 50  0  0  0  0  0  0  0  0999 V2000
   -3.3680   -0.1620    1.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8857   -1.0912    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168   -2.4567    0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2463   -1.3791    0.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9419   -0.5292   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547   -0.0475   -1.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365    1.0404   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776    2.3693   -1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5181    2.7680   -1.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056    3.3970   -0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645    3.1059   -0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919    1.7766   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918    0.7781   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3043   -0.5553   -0.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957   -0.8596    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699   -0.0167   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3132   -0.2921    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671   -0.0070    1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3531   -0.2046    1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1102   -0.6928    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4882   -0.8959    0.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4482   -0.9901   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1109   -0.7935   -0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108   -1.0817   -2.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5651    1.3778    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572    2.1336    0.9727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8754   -0.4308    2.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6568    0.8560    1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693   -0.2610    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8826   -3.2236    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631   -2.4615    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0319   -2.7619   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8384   -0.9471    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233   -1.4037   -1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8331    0.1553   -0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0665   -0.9709   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285    0.1215   -2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1278    2.0172   -1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524    4.4359   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828    3.8325    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331   -1.9275    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222   -0.5817    1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -0.0209   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748    0.3989    2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347    0.0560    2.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9883   -0.6962    1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0011   -1.3907   -1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250   -1.4877   -2.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 16 25  1  0
 25 26  2  0
 13  7  1  0
 23 17  1  0
 25 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 24 48  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  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.874  -2.310   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       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   4.620   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      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       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   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       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   1.540   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       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.206  -2.310   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   20                                                            
CONECT    2   20                                                            
CONECT    3    4   11                                                       
CONECT    4    3   12                                                       
CONECT    5    6   14                                                       
CONECT    6    5   16                                                       
CONECT    7    8   13                                                       
CONECT    8    7   20                                                       
CONECT    9   11   17                                                       
CONECT   10   15   26                                                       
CONECT   11    3    9   21                                                  
CONECT   12    4   15   17                                                  
CONECT   13    7   16   19                                                  
CONECT   14    5   18   19                                                  
CONECT   15   10   12   18                                                  
CONECT   16    6   13   22                                                  
CONECT   17    9   12   23                                                  
CONECT   18   14   15   24                                                  
CONECT   19   13   14   26                                                  
CONECT   20    1    2    8   25                                             
CONECT   21   11                                                            
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24   18                                                            
CONECT   25   20                                                            
CONECT   26   10   19                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0038113
HETATM    1  C1  UNL     1      -3.368  -0.162   1.641  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.886  -1.091   0.579  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.217  -2.457   0.601  1.00  0.00           C  
HETATM    4  O1  UNL     1      -5.246  -1.379   0.940  1.00  0.00           O  
HETATM    5  C4  UNL     1      -3.942  -0.529  -0.791  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.755  -0.047  -1.449  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.936   1.040  -0.967  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.278   2.369  -1.131  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.518   2.768  -1.679  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.406   3.397  -0.768  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.164   3.106  -0.236  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.192   1.777  -0.072  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.692   0.778  -0.426  1.00  0.00           C  
HETATM   14  O3  UNL     1      -0.304  -0.555  -0.201  1.00  0.00           O  
HETATM   15  C12 UNL     1       0.896  -0.860   0.533  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.970  -0.017  -0.198  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.313  -0.292   0.109  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.967  -0.007   1.278  1.00  0.00           C  
HETATM   19  C16 UNL     1       5.353  -0.205   1.386  1.00  0.00           C  
HETATM   20  C17 UNL     1       6.110  -0.693   0.332  1.00  0.00           C  
HETATM   21  O4  UNL     1       7.488  -0.896   0.423  1.00  0.00           O  
HETATM   22  C18 UNL     1       5.448  -0.990  -0.872  1.00  0.00           C  
HETATM   23  C19 UNL     1       4.111  -0.794  -0.962  1.00  0.00           C  
HETATM   24  O5  UNL     1       3.411  -1.082  -2.135  1.00  0.00           O  
HETATM   25  C20 UNL     1       1.565   1.378   0.313  1.00  0.00           C  
HETATM   26  O6  UNL     1       2.257   2.134   0.973  1.00  0.00           O  
HETATM   27  H1  UNL     1      -3.875  -0.431   2.584  1.00  0.00           H  
HETATM   28  H2  UNL     1      -3.657   0.856   1.368  1.00  0.00           H  
HETATM   29  H3  UNL     1      -2.269  -0.261   1.796  1.00  0.00           H  
HETATM   30  H4  UNL     1      -3.883  -3.224   1.074  1.00  0.00           H  
HETATM   31  H5  UNL     1      -2.263  -2.461   1.198  1.00  0.00           H  
HETATM   32  H6  UNL     1      -3.032  -2.762  -0.433  1.00  0.00           H  
HETATM   33  H7  UNL     1      -5.838  -0.947   0.244  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.323  -1.404  -1.447  1.00  0.00           H  
HETATM   35  H9  UNL     1      -4.833   0.155  -0.816  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.066  -0.971  -1.585  1.00  0.00           H  
HETATM   37  H11 UNL     1      -3.029   0.122  -2.568  1.00  0.00           H  
HETATM   38  H12 UNL     1      -4.128   2.017  -1.989  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.652   4.436  -0.867  1.00  0.00           H  
HETATM   40  H14 UNL     1       0.583   3.832   0.060  1.00  0.00           H  
HETATM   41  H15 UNL     1       1.133  -1.928   0.275  1.00  0.00           H  
HETATM   42  H16 UNL     1       0.822  -0.582   1.552  1.00  0.00           H  
HETATM   43  H17 UNL     1       1.717  -0.021  -1.261  1.00  0.00           H  
HETATM   44  H18 UNL     1       3.475   0.399   2.173  1.00  0.00           H  
HETATM   45  H19 UNL     1       5.835   0.056   2.331  1.00  0.00           H  
HETATM   46  H20 UNL     1       7.988  -0.696   1.265  1.00  0.00           H  
HETATM   47  H21 UNL     1       6.001  -1.391  -1.719  1.00  0.00           H  
HETATM   48  H22 UNL     1       3.925  -1.488  -2.911  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4    5
CONECT    3   30   31   32
CONECT    4   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8    8   13
CONECT    8    9   10
CONECT    9   38
CONECT   10   11   11   39
CONECT   11   12   40
CONECT   12   13   13   25
CONECT   13   14
CONECT   14   15
CONECT   15   16   41   42
CONECT   16   17   25   43
CONECT   17   18   18   23
CONECT   18   19   44
CONECT   19   20   20   45
CONECT   20   21   22
CONECT   21   46
CONECT   22   23   23   47
CONECT   23   24
CONECT   24   48
CONECT   25   26   26
END

HMDB0038113
     RDKit          3D
5-Deoxykievitone hydrate
 48 50  0  0  0  0  0  0  0  0999 V2000
   -3.3680   -0.1620    1.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8857   -1.0912    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168   -2.4567    0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2463   -1.3791    0.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9419   -0.5292   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547   -0.0475   -1.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365    1.0404   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776    2.3693   -1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5181    2.7680   -1.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056    3.3970   -0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645    3.1059   -0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919    1.7766   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918    0.7781   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3043   -0.5553   -0.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957   -0.8596    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699   -0.0167   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3132   -0.2921    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671   -0.0070    1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3531   -0.2046    1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1102   -0.6928    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4882   -0.8959    0.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4482   -0.9901   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1109   -0.7935   -0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108   -1.0817   -2.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5651    1.3778    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572    2.1336    0.9727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8754   -0.4308    2.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6568    0.8560    1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693   -0.2610    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8826   -3.2236    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631   -2.4615    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0319   -2.7619   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8384   -0.9471    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233   -1.4037   -1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8331    0.1553   -0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0665   -0.9709   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285    0.1215   -2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1278    2.0172   -1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524    4.4359   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828    3.8325    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331   -1.9275    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222   -0.5817    1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -0.0209   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748    0.3989    2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347    0.0560    2.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9883   -0.6962    1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0011   -1.3907   -1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250   -1.4877   -2.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 16 25  1  0
 25 26  2  0
 13  7  1  0
 23 17  1  0
 25 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 24 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Deoxykievitone hydric acid	Generator
7,2',4'-Trihydroxy-8-(3-hydroxy-3-methylbutyl)isoflavanone	HMDB

Chemical Formula

C₂₀H₂₂O₆

Average Molecular Weight

358.3851

Monoisotopic Molecular Weight

358.141638436

IUPAC Name

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

Traditional Name

5-deoxykievitone hydrate

CAS Registry Number

Not Available

SMILES

CC(C)(O)CCC1=C(O)C=CC2=C1OCC(C2=O)C1=C(O)C=C(O)C=C1

InChI Identifier

InChI=1S/C20H22O6/c1-20(2,25)8-7-13-16(22)6-5-14-18(24)15(10-26-19(13)14)12-4-3-11(21)9-17(12)23/h3-6,9,15,21-23,25H,7-8,10H2,1-2H3

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Isoflavonoids (LMPK12050459 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038113)
Cell membrane (HMDB: HMDB0038113)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038113)

Source

Exogenous

Exogenous (HMDB: HMDB0038113)

Food

Food (HMDB: HMDB0038113)

Pulse

Bean

Gram bean (FooDB: FOOD00199)

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0038113)
Fabaceae (HMDB: HMDB0038113)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038113)

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	0.03 g/L	ALOGPS
logP	2.8	ALOGPS
logP	2.74	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	8.08	ChemAxon
pKa (Strongest Basic)	-2.6	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	96.91 m³·mol⁻¹	ChemAxon
Polarizability	37.19 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]+	184.703	31661259
DarkChem	[M-H]-	180.82	31661259
DeepCCS	[M+H]+	186.555	30932474
DeepCCS	[M-H]-	184.197	30932474
DeepCCS	[M-2H]-	218.44	30932474
DeepCCS	[M+Na]+	193.987	30932474
AllCCS	[M+H]+	186.4	32859911
AllCCS	[M+H-H2O]+	183.3	32859911
AllCCS	[M+NH4]+	189.2	32859911
AllCCS	[M+Na]+	190.0	32859911
AllCCS	[M-H]-	189.1	32859911
AllCCS	[M+Na-2H]-	189.2	32859911
AllCCS	[M+HCOO]-	189.5	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. Predicted by Afia on May 17, 2022.	6.31 minutes	32390414
Predicted by Siyang on May 30, 2022	12.1768 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.19 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2145.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	199.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	154.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	145.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	147.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	732.1 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	631.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	75.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	859.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	437.7 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	1456.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	373.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	372.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	281.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	158.4 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	84.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Deoxykievitone hydrate	CC(C)(O)CCC1=C(O)C=CC2=C1OCC(C2=O)C1=C(O)C=C(O)C=C1	4716.8	Standard polar	33892256
5-Deoxykievitone hydrate	CC(C)(O)CCC1=C(O)C=CC2=C1OCC(C2=O)C1=C(O)C=C(O)C=C1	3218.1	Standard non polar	33892256
5-Deoxykievitone hydrate	CC(C)(O)CCC1=C(O)C=CC2=C1OCC(C2=O)C1=C(O)C=C(O)C=C1	3515.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Deoxykievitone hydrate,1TMS,isomer #1	CC(C)(CCC1=C(O)C=CC2=C1OCC(C1=CC=C(O)C=C1O)C2=O)O[Si](C)(C)C	3366.2	Semi standard non polar	33892256
5-Deoxykievitone hydrate,1TMS,isomer #2	CC(C)(O)CCC1=C(O[Si](C)(C)C)C=CC2=C1OCC(C1=CC=C(O)C=C1O)C2=O	3223.2	Semi standard non polar	33892256
5-Deoxykievitone hydrate,1TMS,isomer #3	CC(C)(O)CCC1=C(O)C=CC2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O	3213.3	Semi standard non polar	33892256
5-Deoxykievitone hydrate,1TMS,isomer #4	CC(C)(O)CCC1=C(O)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O	3231.6	Semi standard non polar	33892256
5-Deoxykievitone hydrate,2TMS,isomer #1	CC(C)(CCC1=C(O[Si](C)(C)C)C=CC2=C1OCC(C1=CC=C(O)C=C1O)C2=O)O[Si](C)(C)C	3259.6	Semi standard non polar	33892256
5-Deoxykievitone hydrate,2TMS,isomer #2	CC(C)(CCC1=C(O)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O)O[Si](C)(C)C	3251.3	Semi standard non polar	33892256
5-Deoxykievitone hydrate,2TMS,isomer #3	CC(C)(CCC1=C(O)C=CC2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O)O[Si](C)(C)C	3244.3	Semi standard non polar	33892256
5-Deoxykievitone hydrate,2TMS,isomer #4	CC(C)(O)CCC1=C(O[Si](C)(C)C)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O	3128.7	Semi standard non polar	33892256
5-Deoxykievitone hydrate,2TMS,isomer #5	CC(C)(O)CCC1=C(O[Si](C)(C)C)C=CC2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O	3118.0	Semi standard non polar	33892256
5-Deoxykievitone hydrate,2TMS,isomer #6	CC(C)(O)CCC1=C(O)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C2=O	3105.5	Semi standard non polar	33892256
5-Deoxykievitone hydrate,3TMS,isomer #1	CC(C)(CCC1=C(O[Si](C)(C)C)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O)O[Si](C)(C)C	3161.0	Semi standard non polar	33892256
5-Deoxykievitone hydrate,3TMS,isomer #2	CC(C)(CCC1=C(O[Si](C)(C)C)C=CC2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O)O[Si](C)(C)C	3141.8	Semi standard non polar	33892256
5-Deoxykievitone hydrate,3TMS,isomer #3	CC(C)(CCC1=C(O)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C2=O)O[Si](C)(C)C	3138.8	Semi standard non polar	33892256
5-Deoxykievitone hydrate,3TMS,isomer #4	CC(C)(O)CCC1=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	3066.2	Semi standard non polar	33892256
5-Deoxykievitone hydrate,4TMS,isomer #1	CC(C)(CCC1=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)O[Si](C)(C)C	3136.4	Semi standard non polar	33892256
5-Deoxykievitone hydrate,1TBDMS,isomer #1	CC(C)(CCC1=C(O)C=CC2=C1OCC(C1=CC=C(O)C=C1O)C2=O)O[Si](C)(C)C(C)(C)C	3638.2	Semi standard non polar	33892256
5-Deoxykievitone hydrate,1TBDMS,isomer #2	CC(C)(O)CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1OCC(C1=CC=C(O)C=C1O)C2=O	3493.8	Semi standard non polar	33892256
5-Deoxykievitone hydrate,1TBDMS,isomer #3	CC(C)(O)CCC1=C(O)C=CC2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C2=O	3477.4	Semi standard non polar	33892256
5-Deoxykievitone hydrate,1TBDMS,isomer #4	CC(C)(O)CCC1=C(O)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C2=O	3503.1	Semi standard non polar	33892256
5-Deoxykievitone hydrate,2TBDMS,isomer #1	CC(C)(CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1OCC(C1=CC=C(O)C=C1O)C2=O)O[Si](C)(C)C(C)(C)C	3781.5	Semi standard non polar	33892256
5-Deoxykievitone hydrate,2TBDMS,isomer #2	CC(C)(CCC1=C(O)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C2=O)O[Si](C)(C)C(C)(C)C	3798.4	Semi standard non polar	33892256
5-Deoxykievitone hydrate,2TBDMS,isomer #3	CC(C)(CCC1=C(O)C=CC2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C2=O)O[Si](C)(C)C(C)(C)C	3766.4	Semi standard non polar	33892256
5-Deoxykievitone hydrate,2TBDMS,isomer #4	CC(C)(O)CCC1=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	3617.4	Semi standard non polar	33892256
5-Deoxykievitone hydrate,2TBDMS,isomer #5	CC(C)(O)CCC1=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	3585.0	Semi standard non polar	33892256
5-Deoxykievitone hydrate,2TBDMS,isomer #6	CC(C)(O)CCC1=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	3589.1	Semi standard non polar	33892256
5-Deoxykievitone hydrate,3TBDMS,isomer #1	CC(C)(CCC1=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)O[Si](C)(C)C(C)(C)C	3881.2	Semi standard non polar	33892256
5-Deoxykievitone hydrate,3TBDMS,isomer #2	CC(C)(CCC1=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)O[Si](C)(C)C(C)(C)C	3827.0	Semi standard non polar	33892256
5-Deoxykievitone hydrate,3TBDMS,isomer #3	CC(C)(CCC1=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)O[Si](C)(C)C(C)(C)C	3847.3	Semi standard non polar	33892256
5-Deoxykievitone hydrate,3TBDMS,isomer #4	CC(C)(O)CCC1=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	3718.5	Semi standard non polar	33892256
5-Deoxykievitone hydrate,4TBDMS,isomer #1	CC(C)(CCC1=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)O[Si](C)(C)C(C)(C)C	3966.2	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-Deoxykievitone hydrate GC-MS (Non-derivatized) - 70eV, Positive	splash10-052u-9286000000-b1a01c05da42c4054939	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Deoxykievitone hydrate GC-MS (4 TMS) - 70eV, Positive	splash10-001i-4240059000-2e009041d291bade4641	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Deoxykievitone hydrate 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-Deoxykievitone hydrate 10V, Positive-QTOF	splash10-0006-0129000000-262af4f4fde1672568d6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxykievitone hydrate 20V, Positive-QTOF	splash10-00du-2869000000-df5003be81787c9f757b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxykievitone hydrate 40V, Positive-QTOF	splash10-0abi-1921000000-d36e2f586cd7f86aeaf3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxykievitone hydrate 10V, Negative-QTOF	splash10-0a4i-0019000000-84f61beb5265d87a8557	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxykievitone hydrate 20V, Negative-QTOF	splash10-0a4i-0459000000-626a70cb3e9421ef94f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxykievitone hydrate 40V, Negative-QTOF	splash10-0a4i-4910000000-362e6a0aa9122311c6ca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxykievitone hydrate 10V, Positive-QTOF	splash10-0006-0098000000-6ab5c7bb1bcc515456e8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxykievitone hydrate 20V, Positive-QTOF	splash10-002r-0942000000-96169fc6959191427687	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxykievitone hydrate 40V, Positive-QTOF	splash10-025j-1920000000-73ccbb5d00343eec1387	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxykievitone hydrate 10V, Negative-QTOF	splash10-0a4r-0009000000-c60463c289f4f1ada325	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxykievitone hydrate 20V, Negative-QTOF	splash10-053j-1297000000-74c0648dad9075e62557	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxykievitone hydrate 40V, Negative-QTOF	splash10-001r-3931000000-a7dda8e796b0e6b06b4d	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017338

KNApSAcK ID

C00009956

Chemspider ID

24842910

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44257380

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 5-Deoxykievitone hydrate (HMDB0038113)

MOL for HMDB0038113 (5-Deoxykievitone hydrate)

3D MOL for HMDB0038113 (5-Deoxykievitone hydrate)

3D SDF for HMDB0038113 (5-Deoxykievitone hydrate)

3D-SDF for HMDB0038113 (5-Deoxykievitone hydrate)

PDB for HMDB0038113 (5-Deoxykievitone hydrate)

3D PDB for HMDB0038113 (5-Deoxykievitone hydrate)

SMILES for HMDB0038113 (5-Deoxykievitone hydrate)

INCHI for HMDB0038113 (5-Deoxykievitone hydrate)

Structure for HMDB0038113 (5-Deoxykievitone hydrate)

3D Structure for HMDB0038113 (5-Deoxykievitone hydrate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra