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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:32:07 UTC

Update Date

2022-03-07 02:54:54 UTC

HMDB ID

HMDB0036399

Secondary Accession Numbers

HMDB36399

Metabolite Identification

Common Name

2',7-Dihydroxy-4'-methoxy-8-prenylflavan

Description

2',7-Dihydroxy-4'-methoxy-8-prenylflavan belongs to the class of organic compounds known as 8-prenylated flavans. These are flavans that features a C5-isoprenoid substituent at the 8-position. 2',7-Dihydroxy-4'-methoxy-8-prenylflavan has been detected, but not quantified in, fruits. This could make 2',7-dihydroxy-4'-methoxy-8-prenylflavan a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2',7-Dihydroxy-4'-methoxy-8-prenylflavan.

Structure

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


  Mrv0541 05061309072D          

 25 27  0  0  0  0            999 V2000
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
    2.1434    1.2375    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
   -0.7145    4.5375    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
    4.2868    3.3000    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
    0.0000    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    2.0625    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
    0.7145    2.0625    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
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   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
  8  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  2  0  0  0  0
 11  6  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  4  2  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  2  0  0  0  0
 16  9  1  0  0  0  0
 17  8  1  0  0  0  0
 18 10  1  0  0  0  0
 18 17  2  0  0  0  0
 19 12  1  0  0  0  0
 19 16  2  0  0  0  0
 20 11  1  0  0  0  0
 20 16  1  0  0  0  0
 21 14  2  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24  3  1  0  0  0  0
 24 15  1  0  0  0  0
 25 20  1  0  0  0  0
 25 21  1  0  0  0  0
M  END

HMDB0036399
     RDKit          3D
2',7-Dihydroxy-4'-methoxy-8-prenylflavan
 49 51  0  0  0  0  0  0  0  0999 V2000
    6.5596    1.1218   -2.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4473    1.9167   -1.9919 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824    1.3489   -1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971    0.0512   -0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308   -0.5097    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216    0.1985    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4593   -0.3319    1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619   -1.7172    1.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478   -2.7641    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116   -2.4900    0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429   -3.4982    1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7026   -3.1655    1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1242   -1.8407    0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4888   -1.6480    0.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1686   -0.8639    0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5489    0.5447    0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0032    0.9879   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1313    1.5974   -0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3704    1.9511   -2.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1862    1.9884    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7993   -1.1791    0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   -0.2177    0.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    1.4969    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844    2.2467    0.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.0509   -0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2601    1.6442   -3.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1272    0.2095   -2.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0401    0.7628   -1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4774   -0.5121   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435   -1.5161    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236    0.3379    2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7021   -1.9685    2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830   -1.8244    2.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849   -2.7325   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744   -3.7490    1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030   -4.5235    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029   -3.9867    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9484   -0.7571    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893    0.7213    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203    1.2027    1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2970    0.7723   -1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9983    2.8491   -2.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8265    1.0467   -2.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900    2.1053   -2.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087    2.1810    1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6923    2.9413   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9945    1.2663    0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272    3.1831    0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665    3.0712   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 15 21  2  0
 21 22  1  0
  6 23  1  0
 23 24  1  0
 23 25  2  0
 25  3  1  0
 22  7  1  0
 21 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 24 48  1  0
 25 49  1  0
M  END


  Mrv0541 05061309072D          

 25 27  0  0  0  0            999 V2000
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
    2.1434    1.2375    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
   -0.7145    4.5375    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
    4.2868    3.3000    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
    0.0000    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    2.0625    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
    0.7145    2.0625    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
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   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
  8  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  2  0  0  0  0
 11  6  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  4  2  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  2  0  0  0  0
 16  9  1  0  0  0  0
 17  8  1  0  0  0  0
 18 10  1  0  0  0  0
 18 17  2  0  0  0  0
 19 12  1  0  0  0  0
 19 16  2  0  0  0  0
 20 11  1  0  0  0  0
 20 16  1  0  0  0  0
 21 14  2  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24  3  1  0  0  0  0
 24 15  1  0  0  0  0
 25 20  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036399

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(O)=C(C=C1)C1CCC2=C(O1)C(CC=C(C)C)=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O4/c1-13(2)4-8-17-18(22)10-5-14-6-11-20(25-21(14)17)16-9-7-15(24-3)12-19(16)23/h4-5,7,9-10,12,20,22-23H,6,8,11H2,1-3H3

> <INCHI_KEY>
LCGZWKGCXCRMAL-UHFFFAOYSA-N

> <FORMULA>
C21H24O4

> <MOLECULAR_WEIGHT>
340.4129

> <EXACT_MASS>
340.167459256

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.2508966892962

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-7-ol

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
5.048036999333332

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.732678710864695

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.945195123970807

> <JCHEM_PKA_STRONGEST_BASIC>
-4.566177678570497

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
99.38239999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-7-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036399
     RDKit          3D
2',7-Dihydroxy-4'-methoxy-8-prenylflavan
 49 51  0  0  0  0  0  0  0  0999 V2000
    6.5596    1.1218   -2.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4473    1.9167   -1.9919 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824    1.3489   -1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971    0.0512   -0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308   -0.5097    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216    0.1985    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4593   -0.3319    1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619   -1.7172    1.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478   -2.7641    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116   -2.4900    0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429   -3.4982    1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7026   -3.1655    1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1242   -1.8407    0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4888   -1.6480    0.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1686   -0.8639    0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5489    0.5447    0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0032    0.9879   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1313    1.5974   -0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3704    1.9511   -2.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1862    1.9884    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7993   -1.1791    0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   -0.2177    0.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    1.4969    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844    2.2467    0.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.0509   -0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2601    1.6442   -3.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1272    0.2095   -2.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0401    0.7628   -1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4774   -0.5121   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435   -1.5161    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236    0.3379    2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7021   -1.9685    2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830   -1.8244    2.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849   -2.7325   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744   -3.7490    1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030   -4.5235    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029   -3.9867    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9484   -0.7571    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893    0.7213    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203    1.2027    1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2970    0.7723   -1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9983    2.8491   -2.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8265    1.0467   -2.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900    2.1053   -2.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087    2.1810    1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6923    2.9413   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9945    1.2663    0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272    3.1831    0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665    3.0712   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 15 21  2  0
 21 22  1  0
  6 23  1  0
 23 24  1  0
 23 25  2  0
 25  3  1  0
 22  7  1  0
 21 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 24 48  1  0
 25 49  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   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   6.160   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       4.001   2.310   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      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   24                                                            
CONECT    4    8   13                                                       
CONECT    5   10   14                                                       
CONECT    6   11   14                                                       
CONECT    7    9   15                                                       
CONECT    8    4   17                                                       
CONECT    9    7   16                                                       
CONECT   10    5   18                                                       
CONECT   11    6   20                                                       
CONECT   12   15   19                                                       
CONECT   13    1    2    4                                                  
CONECT   14    5    6   21                                                  
CONECT   15    7   12   24                                                  
CONECT   16    9   19   20                                                  
CONECT   17    8   18   21                                                  
CONECT   18   10   17   22                                                  
CONECT   19   12   16   23                                                  
CONECT   20   11   16   25                                                  
CONECT   21   14   17   25                                                  
CONECT   22   18                                                            
CONECT   23   19                                                            
CONECT   24    3   15                                                       
CONECT   25   20   21                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0036399
HETATM    1  C1  UNL     1       6.560   1.122  -2.361  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.447   1.917  -1.992  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.482   1.349  -1.163  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.597   0.051  -0.708  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.631  -0.510   0.119  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.522   0.199   0.520  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.459  -0.332   1.393  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.662  -1.717   1.874  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.048  -2.764   0.949  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.412  -2.490   0.944  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.343  -3.498   1.017  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.703  -3.165   1.007  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.124  -1.841   0.926  1.00  0.00           C  
HETATM   14  O2  UNL     1      -4.489  -1.648   0.927  1.00  0.00           O  
HETATM   15  C13 UNL     1      -2.169  -0.864   0.854  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.549   0.545   0.755  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.003   0.988  -0.575  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.131   1.597  -0.872  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.370   1.951  -2.328  1.00  0.00           C  
HETATM   20  C18 UNL     1      -5.186   1.988   0.114  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.799  -1.179   0.862  1.00  0.00           C  
HETATM   22  O3  UNL     1       0.183  -0.218   0.792  1.00  0.00           O  
HETATM   23  C20 UNL     1       2.398   1.497   0.070  1.00  0.00           C  
HETATM   24  O4  UNL     1       1.284   2.247   0.456  1.00  0.00           O  
HETATM   25  C21 UNL     1       3.366   2.051  -0.755  1.00  0.00           C  
HETATM   26  H1  UNL     1       7.260   1.644  -3.015  1.00  0.00           H  
HETATM   27  H2  UNL     1       6.127   0.209  -2.866  1.00  0.00           H  
HETATM   28  H3  UNL     1       7.040   0.763  -1.432  1.00  0.00           H  
HETATM   29  H4  UNL     1       5.477  -0.512  -1.025  1.00  0.00           H  
HETATM   30  H5  UNL     1       3.743  -1.516   0.458  1.00  0.00           H  
HETATM   31  H6  UNL     1       1.424   0.338   2.302  1.00  0.00           H  
HETATM   32  H7  UNL     1       2.702  -1.969   2.147  1.00  0.00           H  
HETATM   33  H8  UNL     1       1.083  -1.824   2.840  1.00  0.00           H  
HETATM   34  H9  UNL     1       1.485  -2.732  -0.058  1.00  0.00           H  
HETATM   35  H10 UNL     1       1.274  -3.749   1.436  1.00  0.00           H  
HETATM   36  H11 UNL     1      -1.003  -4.523   1.080  1.00  0.00           H  
HETATM   37  H12 UNL     1      -3.403  -3.987   1.067  1.00  0.00           H  
HETATM   38  H13 UNL     1      -4.948  -0.757   0.879  1.00  0.00           H  
HETATM   39  H14 UNL     1      -3.389   0.721   1.477  1.00  0.00           H  
HETATM   40  H15 UNL     1      -1.720   1.203   1.149  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.297   0.772  -1.402  1.00  0.00           H  
HETATM   42  H17 UNL     1      -4.998   2.849  -2.385  1.00  0.00           H  
HETATM   43  H18 UNL     1      -4.827   1.047  -2.782  1.00  0.00           H  
HETATM   44  H19 UNL     1      -3.390   2.105  -2.822  1.00  0.00           H  
HETATM   45  H20 UNL     1      -4.709   2.181   1.076  1.00  0.00           H  
HETATM   46  H21 UNL     1      -5.692   2.941  -0.234  1.00  0.00           H  
HETATM   47  H22 UNL     1      -5.994   1.266   0.222  1.00  0.00           H  
HETATM   48  H23 UNL     1       1.127   3.183   0.174  1.00  0.00           H  
HETATM   49  H24 UNL     1       3.266   3.071  -1.107  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   29
CONECT    5    6    6   30
CONECT    6    7   23
CONECT    7    8   22   31
CONECT    8    9   32   33
CONECT    9   10   34   35
CONECT   10   11   11   21
CONECT   11   12   36
CONECT   12   13   13   37
CONECT   13   14   15
CONECT   14   38
CONECT   15   16   21   21
CONECT   16   17   39   40
CONECT   17   18   18   41
CONECT   18   19   20
CONECT   19   42   43   44
CONECT   20   45   46   47
CONECT   21   22
CONECT   23   24   25   25
CONECT   24   48
CONECT   25   49
END

HMDB0036399
     RDKit          3D
2',7-Dihydroxy-4'-methoxy-8-prenylflavan
 49 51  0  0  0  0  0  0  0  0999 V2000
    6.5596    1.1218   -2.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4473    1.9167   -1.9919 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824    1.3489   -1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971    0.0512   -0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308   -0.5097    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216    0.1985    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4593   -0.3319    1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619   -1.7172    1.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478   -2.7641    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116   -2.4900    0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429   -3.4982    1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7026   -3.1655    1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1242   -1.8407    0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4888   -1.6480    0.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1686   -0.8639    0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5489    0.5447    0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0032    0.9879   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1313    1.5974   -0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3704    1.9511   -2.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1862    1.9884    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7993   -1.1791    0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   -0.2177    0.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    1.4969    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844    2.2467    0.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.0509   -0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2601    1.6442   -3.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1272    0.2095   -2.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0401    0.7628   -1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4774   -0.5121   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435   -1.5161    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236    0.3379    2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7021   -1.9685    2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830   -1.8244    2.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849   -2.7325   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744   -3.7490    1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030   -4.5235    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029   -3.9867    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9484   -0.7571    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893    0.7213    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203    1.2027    1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2970    0.7723   -1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9983    2.8491   -2.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8265    1.0467   -2.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900    2.1053   -2.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087    2.1810    1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6923    2.9413   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9945    1.2663    0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272    3.1831    0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665    3.0712   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 15 21  2  0
 21 22  1  0
  6 23  1  0
 23 24  1  0
 23 25  2  0
 25  3  1  0
 22  7  1  0
 21 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 24 48  1  0
 25 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄O₄

Average Molecular Weight

340.4129

Monoisotopic Molecular Weight

340.167459256

IUPAC Name

2-(2-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-7-ol

Traditional Name

2-(2-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-7-ol

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C(C=C1)C1CCC2=C(O1)C(CC=C(C)C)=C(O)C=C2

InChI Identifier

InChI=1S/C21H24O4/c1-13(2)4-8-17-18(22)10-5-14-6-11-20(25-21(14)17)16-9-7-15(24-3)12-19(16)23/h4-5,7,9-10,12,20,22-23H,6,8,11H2,1-3H3

InChI Key

LCGZWKGCXCRMAL-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

8-prenylated flavans

Alternative Parents

Substituents

8-prenylated flavan
4p-methoxyflavonoid-skeleton
7-hydroxyflavonoid
Hydroxyflavonoid
Chromane
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Oxacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0036399)

Cellular substructure

Membrane (HMDB: HMDB0036399)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036399)

Source

Exogenous

Food

Food (HMDB: HMDB0036399)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0036399)

Not Available

Nutrient (HMDB: HMDB0036399)

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	0.0066 g/L	ALOGPS
logP	4.18	ALOGPS
logP	5.05	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	8.95	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	99.38 m³·mol⁻¹	ChemAxon
Polarizability	38.25 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	181.5	31661259
DarkChem	[M-H]-	182.317	31661259
DeepCCS	[M+H]+	188.295	30932474
DeepCCS	[M-H]-	185.938	30932474
DeepCCS	[M-2H]-	219.999	30932474
DeepCCS	[M+Na]+	195.226	30932474
AllCCS	[M+H]+	185.8	32859911
AllCCS	[M+H-H2O]+	182.5	32859911
AllCCS	[M+NH4]+	188.8	32859911
AllCCS	[M+Na]+	189.6	32859911
AllCCS	[M-H]-	187.1	32859911
AllCCS	[M+Na-2H]-	187.0	32859911
AllCCS	[M+HCOO]-	187.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2',7-Dihydroxy-4'-methoxy-8-prenylflavan	COC1=CC(O)=C(C=C1)C1CCC2=C(O1)C(CC=C(C)C)=C(O)C=C2	3770.7	Standard polar	33892256
2',7-Dihydroxy-4'-methoxy-8-prenylflavan	COC1=CC(O)=C(C=C1)C1CCC2=C(O1)C(CC=C(C)C)=C(O)C=C2	2903.7	Standard non polar	33892256
2',7-Dihydroxy-4'-methoxy-8-prenylflavan	COC1=CC(O)=C(C=C1)C1CCC2=C(O1)C(CC=C(C)C)=C(O)C=C2	3116.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2',7-Dihydroxy-4'-methoxy-8-prenylflavan,1TMS,isomer #1	COC1=CC=C(C2CCC3=CC=C(O)C(CC=C(C)C)=C3O2)C(O[Si](C)(C)C)=C1	2960.8	Semi standard non polar	33892256
2',7-Dihydroxy-4'-methoxy-8-prenylflavan,1TMS,isomer #2	COC1=CC=C(C2CCC3=CC=C(O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C(O)=C1	2934.5	Semi standard non polar	33892256
2',7-Dihydroxy-4'-methoxy-8-prenylflavan,2TMS,isomer #1	COC1=CC=C(C2CCC3=CC=C(O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C(O[Si](C)(C)C)=C1	2852.3	Semi standard non polar	33892256
2',7-Dihydroxy-4'-methoxy-8-prenylflavan,1TBDMS,isomer #1	COC1=CC=C(C2CCC3=CC=C(O)C(CC=C(C)C)=C3O2)C(O[Si](C)(C)C(C)(C)C)=C1	3186.8	Semi standard non polar	33892256
2',7-Dihydroxy-4'-methoxy-8-prenylflavan,1TBDMS,isomer #2	COC1=CC=C(C2CCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C(O)=C1	3165.6	Semi standard non polar	33892256
2',7-Dihydroxy-4'-methoxy-8-prenylflavan,2TBDMS,isomer #1	COC1=CC=C(C2CCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C(O[Si](C)(C)C(C)(C)C)=C1	3267.8	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',7-Dihydroxy-4'-methoxy-8-prenylflavan GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-3249000000-a04592ce5b7c3674c385	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan GC-MS (2 TMS) - 70eV, Positive	splash10-01b9-1100900000-a3936aa4c6fddec583f6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 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',7-Dihydroxy-4'-methoxy-8-prenylflavan 10V, Positive-QTOF	splash10-0006-0639000000-9106153bc081bfde3066	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 20V, Positive-QTOF	splash10-000f-1910000000-659cafa8ea7f8136451f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 40V, Positive-QTOF	splash10-014v-3900000000-c356b0e22507d99a0805	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 10V, Negative-QTOF	splash10-000i-0109000000-50ef29f48e7fa028d981	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 20V, Negative-QTOF	splash10-000i-0739000000-0435c0bed616907a49d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 40V, Negative-QTOF	splash10-007c-5951000000-7d200f7ca89de8367433	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 10V, Negative-QTOF	splash10-000i-0009000000-7b9c90db07ee316cee16	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 20V, Negative-QTOF	splash10-000i-0239000000-529b090feee0677e12f6	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 40V, Negative-QTOF	splash10-001l-3191000000-18cc0fe9fa331debc3ab	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 10V, Positive-QTOF	splash10-0006-0469000000-052e83fa4a4e7688aa3d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 20V, Positive-QTOF	splash10-03di-0920000000-5a8b0b2915735c8cfe17	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 40V, Positive-QTOF	splash10-0l71-2790000000-2c9bd196442801f95942	2021-09-25	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

FDB015278

KNApSAcK ID

Not Available

Chemspider ID

7995064

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9819315

PDB ID

Not Available

ChEBI ID

175319

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 2',7-Dihydroxy-4'-methoxy-8-prenylflavan (HMDB0036399)

MOL for HMDB0036399 (2',7-Dihydroxy-4'-methoxy-8-prenylflavan)

3D MOL for HMDB0036399 (2',7-Dihydroxy-4'-methoxy-8-prenylflavan)

3D SDF for HMDB0036399 (2',7-Dihydroxy-4'-methoxy-8-prenylflavan)

3D-SDF for HMDB0036399 (2',7-Dihydroxy-4'-methoxy-8-prenylflavan)

PDB for HMDB0036399 (2',7-Dihydroxy-4'-methoxy-8-prenylflavan)

3D PDB for HMDB0036399 (2',7-Dihydroxy-4'-methoxy-8-prenylflavan)

SMILES for HMDB0036399 (2',7-Dihydroxy-4'-methoxy-8-prenylflavan)

INCHI for HMDB0036399 (2',7-Dihydroxy-4'-methoxy-8-prenylflavan)

Structure for HMDB0036399 (2',7-Dihydroxy-4'-methoxy-8-prenylflavan)

3D Structure for HMDB0036399 (2',7-Dihydroxy-4'-methoxy-8-prenylflavan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra