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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:28:09 UTC

Update Date

2021-09-26 22:57:11 UTC

HMDB ID

HMDB0247464

Secondary Accession Numbers

None

Metabolite Identification

Common Name

8-Prenylkaempferol

Description

8-Prenylkaempferol belongs to the class of organic compounds known as 8-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 8-position. Thus, 8-prenylkaempferol is considered to be a flavonoid. Based on a literature review very few articles have been published on 8-Prenylkaempferol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 8-prenylkaempferol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 8-Prenylkaempferol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004241522482D          

 26 28  0  0  0  0            999 V2000
   -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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
   -0.7145   -1.2375    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   -1.2375    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
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   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   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
  8 24  1  0  0  0  0
  6 25  1  0  0  0  0
  2 26  1  0  0  0  0
M  END

HMDB0247464
     RDKit          3D
8-Prenylkaempferol
 44 46  0  0  0  0  0  0  0  0999 V2000
   -4.1322   -2.5551    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6259   -1.2234    0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5964   -0.4746    1.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4229   -0.7978    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760    0.4632    0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2784    1.2801   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499    2.0625   -1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4840    2.1821   -0.8085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835    2.8145   -2.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    2.7551   -2.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022    3.4954   -3.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961    1.9629   -1.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340    1.8692   -2.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174    2.5169   -3.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743    1.0430   -1.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150    0.9736   -1.6310 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816    0.3333   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9755   -0.5272    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -1.1649    1.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544   -1.9978    2.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920   -2.2695    2.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9086   -3.1298    3.2902 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9747   -1.6624    1.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965   -0.8021    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761    0.4642   -0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723    1.2162   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0658   -2.3427   -0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3796   -2.9913   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3492   -3.2300    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1305   -1.2166    2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3271   -0.0268    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545    0.2477    2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237   -1.4971   -0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967    0.1904    1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5194    1.0577    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0544    1.7831   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761    3.4192   -2.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296    4.0669   -4.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3403    1.5133   -2.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594   -0.9966    1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4104   -2.4790    3.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280   -4.1188    3.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321   -1.8495    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705   -0.3578   -0.2772 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
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  1  0
 26  6  1  0
 26 12  2  0
 24 18  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
 16 39  1  0
 19 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
M  END


  Mrv1533004241522482D          

 26 28  0  0  0  0            999 V2000
   -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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
   -0.7145   -1.2375    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   -1.2375    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
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   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   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
  8 24  1  0  0  0  0
  6 25  1  0  0  0  0
  2 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247464

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(O)C=C(O)C2=C1OC(=C(O)C2=O)C1=CC=C(O)C=C1

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

> <INCHI_KEY>
NADCVNHITZNGJU-UHFFFAOYSA-N

> <FORMULA>
C20H18O6

> <MOLECULAR_WEIGHT>
354.358

> <EXACT_MASS>
354.1103383

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
36.69969967173717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
4.188431785

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.8295855217623425

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.215519734948382

> <JCHEM_PKA_STRONGEST_BASIC>
-3.78452854196816

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
99.12410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-prenylkaempferol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247464
     RDKit          3D
8-Prenylkaempferol
 44 46  0  0  0  0  0  0  0  0999 V2000
   -4.1322   -2.5551    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6259   -1.2234    0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5964   -0.4746    1.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4229   -0.7978    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760    0.4632    0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2784    1.2801   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499    2.0625   -1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4840    2.1821   -0.8085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835    2.8145   -2.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    2.7551   -2.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022    3.4954   -3.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961    1.9629   -1.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340    1.8692   -2.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174    2.5169   -3.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743    1.0430   -1.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150    0.9736   -1.6310 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816    0.3333   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9755   -0.5272    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -1.1649    1.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544   -1.9978    2.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920   -2.2695    2.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9086   -3.1298    3.2902 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9747   -1.6624    1.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965   -0.8021    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761    0.4642   -0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723    1.2162   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0658   -2.3427   -0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3796   -2.9913   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3492   -3.2300    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1305   -1.2166    2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3271   -0.0268    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545    0.2477    2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237   -1.4971   -0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967    0.1904    1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5194    1.0577    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0544    1.7831   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761    3.4192   -2.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296    4.0669   -4.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3403    1.5133   -2.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594   -0.9966    1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4104   -2.4790    3.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280   -4.1188    3.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321   -1.8495    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705   -0.3578   -0.2772 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
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  1  0
 26  6  1  0
 26 12  2  0
 24 18  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
 16 39  1  0
 19 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   25                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   24                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16   13                                                            
CONECT   17   12   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20                                                            
CONECT   24    8                                                            
CONECT   25    6                                                            
CONECT   26    2                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0247464
HETATM    1  C1  UNL     1      -4.132  -2.555   0.151  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.626  -1.223   0.659  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.596  -0.475   1.495  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.423  -0.798   0.377  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.776   0.463   0.785  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.278   1.280  -0.360  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.150   2.062  -1.075  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.484   2.182  -0.808  1.00  0.00           O  
HETATM    9  C8  UNL     1      -1.683   2.815  -2.171  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.356   2.755  -2.510  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.102   3.495  -3.589  1.00  0.00           O  
HETATM   12  C10 UNL     1       0.496   1.963  -1.776  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.834   1.869  -2.076  1.00  0.00           C  
HETATM   14  O3  UNL     1       2.317   2.517  -3.044  1.00  0.00           O  
HETATM   15  C12 UNL     1       2.674   1.043  -1.297  1.00  0.00           C  
HETATM   16  O4  UNL     1       4.015   0.974  -1.631  1.00  0.00           O  
HETATM   17  C13 UNL     1       2.182   0.333  -0.247  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.976  -0.527   0.591  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.301  -1.165   1.645  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.954  -1.998   2.496  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.292  -2.270   2.389  1.00  0.00           C  
HETATM   22  O5  UNL     1       4.909  -3.130   3.290  1.00  0.00           O  
HETATM   23  C18 UNL     1       4.975  -1.662   1.373  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.297  -0.802   0.494  1.00  0.00           C  
HETATM   25  O6  UNL     1       0.876   0.464  -0.003  1.00  0.00           O  
HETATM   26  C20 UNL     1       0.072   1.216  -0.700  1.00  0.00           C  
HETATM   27  H1  UNL     1      -5.066  -2.343  -0.406  1.00  0.00           H  
HETATM   28  H2  UNL     1      -3.380  -2.991  -0.536  1.00  0.00           H  
HETATM   29  H3  UNL     1      -4.349  -3.230   0.985  1.00  0.00           H  
HETATM   30  H4  UNL     1      -5.131  -1.217   2.155  1.00  0.00           H  
HETATM   31  H5  UNL     1      -5.327  -0.027   0.772  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.154   0.248   2.178  1.00  0.00           H  
HETATM   33  H7  UNL     1      -1.824  -1.497  -0.257  1.00  0.00           H  
HETATM   34  H8  UNL     1      -0.897   0.190   1.397  1.00  0.00           H  
HETATM   35  H9  UNL     1      -2.519   1.058   1.383  1.00  0.00           H  
HETATM   36  H10 UNL     1      -4.054   1.783  -0.125  1.00  0.00           H  
HETATM   37  H11 UNL     1      -2.376   3.419  -2.719  1.00  0.00           H  
HETATM   38  H12 UNL     1      -0.530   4.067  -4.102  1.00  0.00           H  
HETATM   39  H13 UNL     1       4.340   1.513  -2.418  1.00  0.00           H  
HETATM   40  H14 UNL     1       1.259  -0.997   1.785  1.00  0.00           H  
HETATM   41  H15 UNL     1       2.410  -2.479   3.303  1.00  0.00           H  
HETATM   42  H16 UNL     1       4.928  -4.119   3.044  1.00  0.00           H  
HETATM   43  H17 UNL     1       6.032  -1.849   1.254  1.00  0.00           H  
HETATM   44  H18 UNL     1       4.871  -0.358  -0.277  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   17   17
CONECT   16   39
CONECT   17   18   25
CONECT   18   19   19   24
CONECT   19   20   40
CONECT   20   21   21   41
CONECT   21   22   23
CONECT   22   42
CONECT   23   24   24   43
CONECT   24   44
CONECT   25   26
END

HMDB0247464
     RDKit          3D
8-Prenylkaempferol
 44 46  0  0  0  0  0  0  0  0999 V2000
   -4.1322   -2.5551    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6259   -1.2234    0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5964   -0.4746    1.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4229   -0.7978    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760    0.4632    0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2784    1.2801   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499    2.0625   -1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4840    2.1821   -0.8085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835    2.8145   -2.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    2.7551   -2.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022    3.4954   -3.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961    1.9629   -1.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340    1.8692   -2.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174    2.5169   -3.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743    1.0430   -1.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150    0.9736   -1.6310 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816    0.3333   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9755   -0.5272    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -1.1649    1.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544   -1.9978    2.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920   -2.2695    2.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9086   -3.1298    3.2902 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9747   -1.6624    1.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965   -0.8021    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761    0.4642   -0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723    1.2162   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0658   -2.3427   -0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3796   -2.9913   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3492   -3.2300    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1305   -1.2166    2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3271   -0.0268    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545    0.2477    2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237   -1.4971   -0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967    0.1904    1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5194    1.0577    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0544    1.7831   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761    3.4192   -2.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296    4.0669   -4.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3403    1.5133   -2.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594   -0.9966    1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4104   -2.4790    3.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280   -4.1188    3.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321   -1.8495    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705   -0.3578   -0.2772 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
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  1  0
 26  6  1  0
 26 12  2  0
 24 18  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
 16 39  1  0
 19 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₁₈O₆

Average Molecular Weight

354.358

Monoisotopic Molecular Weight

354.1103383

IUPAC Name

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

Traditional Name

8-prenylkaempferol

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C(O)C=C(O)C2=C1OC(=C(O)C2=O)C1=CC=C(O)C=C1

InChI Identifier

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

InChI Key

NADCVNHITZNGJU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

8-prenylated flavones

Alternative Parents

Substituents

8-prenylated flavone
3-hydroxyflavone
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Pyran
Benzenoid
Vinylogous acid
Heteroaromatic compound
Polyol
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111981 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	3.24	ALOGPS
logP	4.19	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	6.22	ChemAxon
pKa (Strongest Basic)	-3.8	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	99.12 m³·mol⁻¹	ChemAxon
Polarizability	36.7 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]+	185.744	30932474
DeepCCS	[M-H]-	183.386	30932474
DeepCCS	[M-2H]-	217.577	30932474
DeepCCS	[M+Na]+	192.805	30932474
AllCCS	[M+H]+	184.7	32859911
AllCCS	[M+H-H2O]+	181.5	32859911
AllCCS	[M+NH4]+	187.8	32859911
AllCCS	[M+Na]+	188.6	32859911
AllCCS	[M-H]-	181.3	32859911
AllCCS	[M+Na-2H]-	180.7	32859911
AllCCS	[M+HCOO]-	180.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	15.0885 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.56 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3152.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	325.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	181.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	173.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	484.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	728.4 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	754.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	71.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1274.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	617.3 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	1598.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	454.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	525.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	320.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	161.0 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	43.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-Prenylkaempferol	CC(C)=CCC1=C(O)C=C(O)C2=C1OC(=C(O)C2=O)C1=CC=C(O)C=C1	5177.5	Standard polar	33892256
8-Prenylkaempferol	CC(C)=CCC1=C(O)C=C(O)C2=C1OC(=C(O)C2=O)C1=CC=C(O)C=C1	3320.0	Standard non polar	33892256
8-Prenylkaempferol	CC(C)=CCC1=C(O)C=C(O)C2=C1OC(=C(O)C2=O)C1=CC=C(O)C=C1	3447.2	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 - 8-Prenylkaempferol GC-MS (Non-derivatized) - 70eV, Positive	splash10-004u-3039000000-214ebc36bf82d5b35b39	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Prenylkaempferol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Prenylkaempferol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Prenylkaempferol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Prenylkaempferol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Prenylkaempferol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Prenylkaempferol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Prenylkaempferol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Prenylkaempferol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Prenylkaempferol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Prenylkaempferol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Prenylkaempferol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Prenylkaempferol GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Prenylkaempferol GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Prenylkaempferol GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Prenylkaempferol GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Prenylkaempferol GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Prenylkaempferol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Prenylkaempferol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Prenylkaempferol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Prenylkaempferol GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Prenylkaempferol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Prenylkaempferol GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Prenylkaempferol GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Prenylkaempferol GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	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 - 8-Prenylkaempferol 10V, Negative-QTOF	splash10-0udi-0009000000-d107cce4cd92eaf9a31e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Prenylkaempferol 20V, Negative-QTOF	splash10-0udi-0049000000-65698d2a734eb4d92652	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Prenylkaempferol 40V, Negative-QTOF	splash10-0gi3-3493000000-ad17bb1776d2121e811b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Prenylkaempferol 10V, Positive-QTOF	splash10-0a4i-0009000000-b1e99b126fa654ba9739	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Prenylkaempferol 20V, Positive-QTOF	splash10-0a4i-0009000000-4ad7ea5de243b6382682	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Prenylkaempferol 40V, Positive-QTOF	splash10-05fr-2194000000-89057208954378d066e9	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

C00005000

Chemspider ID

4477151

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5318624

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 8-Prenylkaempferol (HMDB0247464)

MOL for HMDB0247464 (8-Prenylkaempferol)

3D MOL for HMDB0247464 (8-Prenylkaempferol)

3D SDF for HMDB0247464 (8-Prenylkaempferol)

3D-SDF for HMDB0247464 (8-Prenylkaempferol)

PDB for HMDB0247464 (8-Prenylkaempferol)

3D PDB for HMDB0247464 (8-Prenylkaempferol)

SMILES for HMDB0247464 (8-Prenylkaempferol)

INCHI for HMDB0247464 (8-Prenylkaempferol)

Structure for HMDB0247464 (8-Prenylkaempferol)

3D Structure for HMDB0247464 (8-Prenylkaempferol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra