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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:14:50 UTC

Update Date

2022-03-07 02:55:59 UTC

HMDB ID

HMDB0038899

Secondary Accession Numbers

HMDB38899

Metabolite Identification

Common Name

2',4',5,7-Tetrahydroxy-8-prenylisoflavone

Description

2',4',5,7-Tetrahydroxy-8-prenylisoflavone 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',4',5,7-tetrahydroxy-8-prenylisoflavone is considered to be a flavonoid. 2',4',5,7-Tetrahydroxy-8-prenylisoflavone has been detected, but not quantified in, several different foods, such as common beans (Phaseolus vulgaris), pulses, lima beans (Phaseolus lunatus), mung beans (Vigna radiata), and yellow wax beans (Phaseolus vulgaris). This could make 2',4',5,7-tetrahydroxy-8-prenylisoflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2',4',5,7-Tetrahydroxy-8-prenylisoflavone.

Structure

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

  Mrv0541 05061310432D          

 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
    0.0000   -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
    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
    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
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  2  0  0  0  0
 11  4  1  0  0  0  0
 11  7  2  0  0  0  0
 12  6  1  0  0  0  0
 13  5  1  0  0  0  0
 14  9  2  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  2  0  0  0  0
 16  8  2  0  0  0  0
 16 13  1  0  0  0  0
 17  8  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 11  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 19  2  0  0  0  0
 26  9  1  0  0  0  0
 26 20  1  0  0  0  0
M  END

HMDB0038899
     RDKit          3D
2',4',5,7-Tetrahydroxy-8-prenylisoflavone
 44 46  0  0  0  0  0  0  0  0999 V2000
   -5.5598    1.1356    0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8391   -0.1414    1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5991   -1.3658    1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319   -0.1875    0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511    0.9650    0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8238    0.6952   -0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3152    0.7230   -1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6719    1.0152   -2.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289    0.4741   -2.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1760    0.1832   -2.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5744   -0.0571   -3.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3492    0.1469   -1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6640   -0.1313   -1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650   -0.3713   -2.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492   -0.1572    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5565   -0.4524    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9354   -1.6699    0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798   -1.9287    1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468   -0.9980    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6043   -1.2351    1.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8590    0.2071    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490    0.4674    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072    1.6941   -0.3500 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511    0.1102    1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077    0.3767    0.8465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675    0.4015   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2010    1.8928    1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6660    0.9800    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4791    1.5039   -0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0420   -2.0981    2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9218   -1.8065    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5661   -1.1424    1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254   -1.1668    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170    1.2170    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2943    1.8511    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0677    1.0454   -2.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748    0.5115   -3.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990   -0.2644   -4.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1774   -2.4282    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5762   -2.8922    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3130   -0.5536    1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    0.9469    0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8851    2.4164   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359    0.0880    2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 15 24  2  0
 24 25  1  0
 25 26  1  0
 26  6  1  0
 26 12  2  0
 22 16  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
  8 36  1  0
  9 37  1  0
 11 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
M  END

  Mrv0541 05061310432D          

 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
    0.0000   -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
    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
    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
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  2  0  0  0  0
 11  4  1  0  0  0  0
 11  7  2  0  0  0  0
 12  6  1  0  0  0  0
 13  5  1  0  0  0  0
 14  9  2  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  2  0  0  0  0
 16  8  2  0  0  0  0
 16 13  1  0  0  0  0
 17  8  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 11  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 19  2  0  0  0  0
 26  9  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038899

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C2OC=C(C(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-9,21-24H,5H2,1-2H3

> <INCHI_KEY>
RWDSADRZXTYPMY-UHFFFAOYSA-N

> <FORMULA>
C20H18O6

> <MOLECULAR_WEIGHT>
354.3533

> <EXACT_MASS>
354.110338308

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.90934959120375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
4.501874067333334

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.445654709905877

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.414850881212454

> <JCHEM_PKA_STRONGEST_BASIC>
-5.1810039023296435

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
97.90659999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dehydrokievitone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038899
     RDKit          3D
2',4',5,7-Tetrahydroxy-8-prenylisoflavone
 44 46  0  0  0  0  0  0  0  0999 V2000
   -5.5598    1.1356    0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8391   -0.1414    1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5991   -1.3658    1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319   -0.1875    0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511    0.9650    0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8238    0.6952   -0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3152    0.7230   -1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6719    1.0152   -2.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289    0.4741   -2.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1760    0.1832   -2.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5744   -0.0571   -3.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3492    0.1469   -1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6640   -0.1313   -1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650   -0.3713   -2.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492   -0.1572    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5565   -0.4524    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9354   -1.6699    0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798   -1.9287    1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468   -0.9980    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6043   -1.2351    1.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8590    0.2071    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490    0.4674    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072    1.6941   -0.3500 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511    0.1102    1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077    0.3767    0.8465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675    0.4015   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2010    1.8928    1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6660    0.9800    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4791    1.5039   -0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0420   -2.0981    2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9218   -1.8065    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5661   -1.1424    1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254   -1.1668    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170    1.2170    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2943    1.8511    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0677    1.0454   -2.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748    0.5115   -3.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990   -0.2644   -4.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1774   -2.4282    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5762   -2.8922    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3130   -0.5536    1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    0.9469    0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8851    2.4164   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359    0.0880    2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 15 24  2  0
 24 25  1  0
 25 26  1  0
 26  6  1  0
 26 12  2  0
 22 16  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
  8 36  1  0
  9 37  1  0
 11 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   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      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.336   2.310   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       2.667   6.160   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   10                                                            
CONECT    2   10                                                            
CONECT    3    5   10                                                       
CONECT    4    6   11                                                       
CONECT    5    3   13                                                       
CONECT    6    4   12                                                       
CONECT    7   11   15                                                       
CONECT    8   16   17                                                       
CONECT    9   14   26                                                       
CONECT   10    1    2    3                                                  
CONECT   11    4    7   21                                                  
CONECT   12    6   14   15                                                  
CONECT   13    5   16   20                                                  
CONECT   14    9   12   19                                                  
CONECT   15    7   12   22                                                  
CONECT   16    8   13   23                                                  
CONECT   17    8   18   24                                                  
CONECT   18   17   19   20                                                  
CONECT   19   14   18   25                                                  
CONECT   20   13   18   26                                                  
CONECT   21   11                                                            
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   19                                                            
CONECT   26    9   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0038899
HETATM    1  C1  UNL     1      -5.560   1.136   0.930  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.839  -0.141   1.096  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.599  -1.366   1.422  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.532  -0.187   0.957  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.651   0.965   0.632  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.824   0.695  -0.565  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.315   0.723  -1.845  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.672   1.015  -2.053  1.00  0.00           O  
HETATM    9  C8  UNL     1      -1.529   0.474  -2.954  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.176   0.183  -2.738  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.574  -0.057  -3.839  1.00  0.00           O  
HETATM   12  C10 UNL     1       0.349   0.147  -1.472  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.664  -0.131  -1.187  1.00  0.00           C  
HETATM   14  O3  UNL     1       2.465  -0.371  -2.110  1.00  0.00           O  
HETATM   15  C12 UNL     1       2.149  -0.157   0.113  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.557  -0.452   0.421  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.935  -1.670   0.960  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.280  -1.929   1.245  1.00  0.00           C  
HETATM   19  C16 UNL     1       6.247  -0.998   1.004  1.00  0.00           C  
HETATM   20  O4  UNL     1       7.604  -1.235   1.282  1.00  0.00           O  
HETATM   21  C17 UNL     1       5.859   0.207   0.469  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.549   0.467   0.187  1.00  0.00           C  
HETATM   23  O5  UNL     1       4.207   1.694  -0.350  1.00  0.00           O  
HETATM   24  C19 UNL     1       1.251   0.110   1.123  1.00  0.00           C  
HETATM   25  O6  UNL     1      -0.008   0.377   0.846  1.00  0.00           O  
HETATM   26  C20 UNL     1      -0.468   0.402  -0.380  1.00  0.00           C  
HETATM   27  H1  UNL     1      -5.201   1.893   1.667  1.00  0.00           H  
HETATM   28  H2  UNL     1      -6.666   0.980   1.086  1.00  0.00           H  
HETATM   29  H3  UNL     1      -5.479   1.504  -0.108  1.00  0.00           H  
HETATM   30  H4  UNL     1      -5.042  -2.098   2.025  1.00  0.00           H  
HETATM   31  H5  UNL     1      -5.922  -1.806   0.435  1.00  0.00           H  
HETATM   32  H6  UNL     1      -6.566  -1.142   1.960  1.00  0.00           H  
HETATM   33  H7  UNL     1      -3.025  -1.167   1.092  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.017   1.217   1.517  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.294   1.851   0.369  1.00  0.00           H  
HETATM   36  H10 UNL     1      -4.068   1.045  -2.982  1.00  0.00           H  
HETATM   37  H11 UNL     1      -1.975   0.511  -3.935  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.499  -0.264  -4.044  1.00  0.00           H  
HETATM   39  H13 UNL     1       3.177  -2.428   1.160  1.00  0.00           H  
HETATM   40  H14 UNL     1       5.576  -2.892   1.671  1.00  0.00           H  
HETATM   41  H15 UNL     1       8.313  -0.554   1.105  1.00  0.00           H  
HETATM   42  H16 UNL     1       6.650   0.947   0.280  1.00  0.00           H  
HETATM   43  H17 UNL     1       4.885   2.416  -0.546  1.00  0.00           H  
HETATM   44  H18 UNL     1       1.636   0.088   2.130  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4    4
CONECT    3   30   31   32
CONECT    4    5   33
CONECT    5    6   34   35
CONECT    6    7    7   26
CONECT    7    8    9
CONECT    8   36
CONECT    9   10   10   37
CONECT   10   11   12
CONECT   11   38
CONECT   12   13   26   26
CONECT   13   14   14   15
CONECT   15   16   24   24
CONECT   16   17   17   22
CONECT   17   18   39
CONECT   18   19   19   40
CONECT   19   20   21
CONECT   20   41
CONECT   21   22   22   42
CONECT   22   23
CONECT   23   43
CONECT   24   25   44
CONECT   25   26
END

HMDB0038899
     RDKit          3D
2',4',5,7-Tetrahydroxy-8-prenylisoflavone
 44 46  0  0  0  0  0  0  0  0999 V2000
   -5.5598    1.1356    0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8391   -0.1414    1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5991   -1.3658    1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319   -0.1875    0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511    0.9650    0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8238    0.6952   -0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3152    0.7230   -1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6719    1.0152   -2.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289    0.4741   -2.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1760    0.1832   -2.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5744   -0.0571   -3.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3492    0.1469   -1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6640   -0.1313   -1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650   -0.3713   -2.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492   -0.1572    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5565   -0.4524    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9354   -1.6699    0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798   -1.9287    1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468   -0.9980    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6043   -1.2351    1.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8590    0.2071    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490    0.4674    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072    1.6941   -0.3500 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511    0.1102    1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077    0.3767    0.8465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675    0.4015   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2010    1.8928    1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6660    0.9800    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4791    1.5039   -0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0420   -2.0981    2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9218   -1.8065    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5661   -1.1424    1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254   -1.1668    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170    1.2170    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2943    1.8511    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0677    1.0454   -2.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748    0.5115   -3.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990   -0.2644   -4.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1774   -2.4282    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5762   -2.8922    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3130   -0.5536    1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    0.9469    0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8851    2.4164   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359    0.0880    2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 15 24  2  0
 24 25  1  0
 25 26  1  0
 26  6  1  0
 26 12  2  0
 22 16  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
  8 36  1  0
  9 37  1  0
 11 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,3-Dehydrokievitone	HMDB
5,7,2',4'-Tetrahydroxy-8-prenylisoflavone	HMDB

Chemical Formula

C₂₀H₁₈O₆

Average Molecular Weight

354.3533

Monoisotopic Molecular Weight

354.110338308

IUPAC Name

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

Traditional Name

2,3-dehydrokievitone

CAS Registry Number

74161-25-4

SMILES

CC(C)=CCC1=C2OC=C(C(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C1

InChI Identifier

InChI=1S/C20H18O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-9,21-24H,5H2,1-2H3

InChI Key

RWDSADRZXTYPMY-UHFFFAOYSA-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
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Phenol
Benzenoid
Pyran
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Isoflavonoids (LMPK12050288 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038899)
Cell membrane (HMDB: HMDB0038899)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038899)

Source

Exogenous

Exogenous (HMDB: HMDB0038899)

Food

Food (HMDB: HMDB0038899)

Pulse

Bean

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0038899)
Fabaceae (HMDB: HMDB0038899)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038899)
Phytoalexin (HMDB: HMDB0038899)

Industrial application

Agriculture

Pesticide

Fungicide (HMDB: HMDB0038899)

Pesticide (HMDB: HMDB0038899)

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	2.08 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	0.018 g/L	ALOGPS
logP	3.32	ALOGPS
logP	4.5	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	6.41	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	97.91 m³·mol⁻¹	ChemAxon
Polarizability	36.91 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	184.757	30932474
DeepCCS	[M-H]-	182.399	30932474
DeepCCS	[M-2H]-	216.651	30932474
DeepCCS	[M+Na]+	191.88	30932474
AllCCS	[M+H]+	184.6	32859911
AllCCS	[M+H-H2O]+	181.4	32859911
AllCCS	[M+NH4]+	187.6	32859911
AllCCS	[M+Na]+	188.4	32859911
AllCCS	[M-H]-	183.2	32859911
AllCCS	[M+Na-2H]-	182.7	32859911
AllCCS	[M+HCOO]-	182.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2',4',5,7-Tetrahydroxy-8-prenylisoflavone	CC(C)=CCC1=C2OC=C(C(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C1	5023.8	Standard polar	33892256
2',4',5,7-Tetrahydroxy-8-prenylisoflavone	CC(C)=CCC1=C2OC=C(C(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C1	3160.3	Standard non polar	33892256
2',4',5,7-Tetrahydroxy-8-prenylisoflavone	CC(C)=CCC1=C2OC=C(C(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C1	3425.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2',4',5,7-Tetrahydroxy-8-prenylisoflavone,1TMS,isomer #1	CC(C)=CCC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1O)C2=O	3378.9	Semi standard non polar	33892256
2',4',5,7-Tetrahydroxy-8-prenylisoflavone,1TMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O)C=C1O)C2=O	3370.5	Semi standard non polar	33892256
2',4',5,7-Tetrahydroxy-8-prenylisoflavone,1TMS,isomer #3	CC(C)=CCC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O	3354.4	Semi standard non polar	33892256
2',4',5,7-Tetrahydroxy-8-prenylisoflavone,1TMS,isomer #4	CC(C)=CCC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O	3372.5	Semi standard non polar	33892256
2',4',5,7-Tetrahydroxy-8-prenylisoflavone,2TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1O)C2=O	3262.2	Semi standard non polar	33892256
2',4',5,7-Tetrahydroxy-8-prenylisoflavone,2TMS,isomer #2	CC(C)=CCC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O	3253.9	Semi standard non polar	33892256
2',4',5,7-Tetrahydroxy-8-prenylisoflavone,2TMS,isomer #3	CC(C)=CCC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O	3255.5	Semi standard non polar	33892256
2',4',5,7-Tetrahydroxy-8-prenylisoflavone,2TMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O	3235.0	Semi standard non polar	33892256
2',4',5,7-Tetrahydroxy-8-prenylisoflavone,2TMS,isomer #5	CC(C)=CCC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O	3249.4	Semi standard non polar	33892256
2',4',5,7-Tetrahydroxy-8-prenylisoflavone,2TMS,isomer #6	CC(C)=CCC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C2=O	3257.6	Semi standard non polar	33892256
2',4',5,7-Tetrahydroxy-8-prenylisoflavone,3TMS,isomer #1	CC(C)=CCC1=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	3177.3	Semi standard non polar	33892256
2',4',5,7-Tetrahydroxy-8-prenylisoflavone,3TMS,isomer #2	CC(C)=CCC1=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	3171.4	Semi standard non polar	33892256
2',4',5,7-Tetrahydroxy-8-prenylisoflavone,3TMS,isomer #3	CC(C)=CCC1=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	3176.4	Semi standard non polar	33892256
2',4',5,7-Tetrahydroxy-8-prenylisoflavone,3TMS,isomer #4	CC(C)=CCC1=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	3170.2	Semi standard non polar	33892256
2',4',5,7-Tetrahydroxy-8-prenylisoflavone,4TMS,isomer #1	CC(C)=CCC1=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	3148.1	Semi standard non polar	33892256
2',4',5,7-Tetrahydroxy-8-prenylisoflavone,1TBDMS,isomer #1	CC(C)=CCC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(O)C=C1O)C2=O	3680.5	Semi standard non polar	33892256
2',4',5,7-Tetrahydroxy-8-prenylisoflavone,1TBDMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC=C(C1=CC=C(O)C=C1O)C2=O	3672.3	Semi standard non polar	33892256
2',4',5,7-Tetrahydroxy-8-prenylisoflavone,1TBDMS,isomer #3	CC(C)=CCC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C2=O	3644.1	Semi standard non polar	33892256
2',4',5,7-Tetrahydroxy-8-prenylisoflavone,1TBDMS,isomer #4	CC(C)=CCC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C2=O	3653.6	Semi standard non polar	33892256
2',4',5,7-Tetrahydroxy-8-prenylisoflavone,2TBDMS,isomer #1	CC(C)=CCC1=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	3793.1	Semi standard non polar	33892256
2',4',5,7-Tetrahydroxy-8-prenylisoflavone,2TBDMS,isomer #2	CC(C)=CCC1=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	3799.1	Semi standard non polar	33892256
2',4',5,7-Tetrahydroxy-8-prenylisoflavone,2TBDMS,isomer #3	CC(C)=CCC1=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	3770.7	Semi standard non polar	33892256
2',4',5,7-Tetrahydroxy-8-prenylisoflavone,2TBDMS,isomer #4	CC(C)=CCC1=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	3778.2	Semi standard non polar	33892256
2',4',5,7-Tetrahydroxy-8-prenylisoflavone,2TBDMS,isomer #5	CC(C)=CCC1=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	3754.6	Semi standard non polar	33892256
2',4',5,7-Tetrahydroxy-8-prenylisoflavone,2TBDMS,isomer #6	CC(C)=CCC1=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	3770.9	Semi standard non polar	33892256
2',4',5,7-Tetrahydroxy-8-prenylisoflavone,3TBDMS,isomer #1	CC(C)=CCC1=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	3880.1	Semi standard non polar	33892256
2',4',5,7-Tetrahydroxy-8-prenylisoflavone,3TBDMS,isomer #2	CC(C)=CCC1=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	3837.5	Semi standard non polar	33892256
2',4',5,7-Tetrahydroxy-8-prenylisoflavone,3TBDMS,isomer #3	CC(C)=CCC1=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	3876.0	Semi standard non polar	33892256
2',4',5,7-Tetrahydroxy-8-prenylisoflavone,3TBDMS,isomer #4	CC(C)=CCC1=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	3859.9	Semi standard non polar	33892256
2',4',5,7-Tetrahydroxy-8-prenylisoflavone,4TBDMS,isomer #1	CC(C)=CCC1=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	4004.9	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',4',5,7-Tetrahydroxy-8-prenylisoflavone GC-MS (Non-derivatized) - 70eV, Positive	splash10-004u-2029000000-78a62be5f9533fc4668a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',4',5,7-Tetrahydroxy-8-prenylisoflavone GC-MS (4 TMS) - 70eV, Positive	splash10-004i-1000039000-c1dfcf161be27153f381	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',4',5,7-Tetrahydroxy-8-prenylisoflavone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',4',5,7-Tetrahydroxy-8-prenylisoflavone 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',4',5,7-Tetrahydroxy-8-prenylisoflavone 10V, Positive-QTOF	splash10-0a4i-0019000000-27668c14920ba765e3bc	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4',5,7-Tetrahydroxy-8-prenylisoflavone 20V, Positive-QTOF	splash10-05mk-3159000000-454b754ad4c903674853	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4',5,7-Tetrahydroxy-8-prenylisoflavone 40V, Positive-QTOF	splash10-014i-7293000000-9a00f5669a29a5fc07e2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4',5,7-Tetrahydroxy-8-prenylisoflavone 10V, Negative-QTOF	splash10-0udi-0009000000-c7c5c2e3f41a0258f63e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4',5,7-Tetrahydroxy-8-prenylisoflavone 20V, Negative-QTOF	splash10-0udi-0339000000-7c56cc7591c0e37abac3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4',5,7-Tetrahydroxy-8-prenylisoflavone 40V, Negative-QTOF	splash10-0a4i-5911000000-931b17d012cfa1139eed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4',5,7-Tetrahydroxy-8-prenylisoflavone 10V, Negative-QTOF	splash10-0udi-0009000000-b3503695056246b53ddc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4',5,7-Tetrahydroxy-8-prenylisoflavone 20V, Negative-QTOF	splash10-0udi-0019000000-37b553eed305d5793f42	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4',5,7-Tetrahydroxy-8-prenylisoflavone 40V, Negative-QTOF	splash10-00lr-0592000000-9b78159c86fe1b5a649d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4',5,7-Tetrahydroxy-8-prenylisoflavone 10V, Positive-QTOF	splash10-0a4j-0069000000-e51562cdfec738228d48	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4',5,7-Tetrahydroxy-8-prenylisoflavone 20V, Positive-QTOF	splash10-0002-0090000000-beec669836f276570b9f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4',5,7-Tetrahydroxy-8-prenylisoflavone 40V, Positive-QTOF	splash10-00gj-0191000000-7e50690e2c68e4385590	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

FDB018363

KNApSAcK ID

C00009502

Chemspider ID

4677038

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5746354

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1872531

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',4',5,7-Tetrahydroxy-8-prenylisoflavone (HMDB0038899)

MOL for HMDB0038899 (2',4',5,7-Tetrahydroxy-8-prenylisoflavone)

3D MOL for HMDB0038899 (2',4',5,7-Tetrahydroxy-8-prenylisoflavone)

3D SDF for HMDB0038899 (2',4',5,7-Tetrahydroxy-8-prenylisoflavone)

3D-SDF for HMDB0038899 (2',4',5,7-Tetrahydroxy-8-prenylisoflavone)

PDB for HMDB0038899 (2',4',5,7-Tetrahydroxy-8-prenylisoflavone)

3D PDB for HMDB0038899 (2',4',5,7-Tetrahydroxy-8-prenylisoflavone)

SMILES for HMDB0038899 (2',4',5,7-Tetrahydroxy-8-prenylisoflavone)

INCHI for HMDB0038899 (2',4',5,7-Tetrahydroxy-8-prenylisoflavone)

Structure for HMDB0038899 (2',4',5,7-Tetrahydroxy-8-prenylisoflavone)

3D Structure for HMDB0038899 (2',4',5,7-Tetrahydroxy-8-prenylisoflavone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra