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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:32:15 UTC

Update Date

2022-03-07 02:54:54 UTC

HMDB ID

HMDB0036401

Secondary Accession Numbers

HMDB36401

Metabolite Identification

Common Name

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

Description

2',4'-Dihydroxy-7-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',4'-Dihydroxy-7-methoxy-8-prenylflavan has been detected, but not quantified in, fruits. This could make 2',4'-dihydroxy-7-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',4'-Dihydroxy-7-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
   -1.4289    3.3000    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
    3.5724    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
    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
    5.0013    3.7125    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
   -1.4289    2.4750    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 12  1  0  0  0  0
 18 16  2  0  0  0  0
 19 10  1  0  0  0  0
 19 17  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 15  1  0  0  0  0
 23 18  1  0  0  0  0
 24  3  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 25 21  1  0  0  0  0
M  END

HMDB0036401
     RDKit          3D
2',4'-Dihydroxy-7-methoxy-8-prenylflavan
 49 51  0  0  0  0  0  0  0  0999 V2000
    3.9867   -2.8265   -1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1281   -1.7424   -1.2496 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041   -1.7868   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974   -2.9723    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550   -3.0320    1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1604   -1.9589    1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377   -0.7619    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -0.6764   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518    0.5614   -1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385    1.5718   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    1.6864    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    0.7943   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9222    2.9174    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786    0.3019    0.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2341    0.0744    1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1649    0.8100    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350    1.2322   -1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7364    1.9946   -1.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540    2.3053   -1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8908    3.0546   -1.9491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2824    1.8781    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4002    1.1318    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7760    0.7190    2.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233   -1.4321    0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4595   -2.0610    1.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005   -3.5267   -2.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274   -3.4143   -0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091   -2.4957   -1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405   -3.8331    0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898   -3.9823    1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526    0.2968   -1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066    0.9857   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687    2.3807    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5518   -0.1439    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6395    0.5808   -1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6085    1.2046   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2257    3.7404    0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9095    3.2455    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0444    2.6323    1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2865    0.2684    2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620    1.0255   -1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982    2.3489   -2.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5500    2.5085   -2.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2773    2.1580    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468    0.1621    2.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4337   -1.7500    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875   -1.7059   -0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689   -3.0859    2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -1.3833    2.7242 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  7 14  1  0
 14 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  1  0
 24 25  1  0
  8  3  1  0
 22 16  1  0
 25  6  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 15 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 21 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 25 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
   -1.4289    3.3000    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
    3.5724    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
    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
    5.0013    3.7125    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
   -1.4289    2.4750    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 12  1  0  0  0  0
 18 16  2  0  0  0  0
 19 10  1  0  0  0  0
 19 17  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 15  1  0  0  0  0
 23 18  1  0  0  0  0
 24  3  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036401

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(CC=C(C)C)C2=C(CCC(O2)C2=C(O)C=C(O)C=C2)C=C1

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

> <INCHI_KEY>
OAUAVKGFNHNNGR-UHFFFAOYSA-N

> <FORMULA>
C21H24O4

> <MOLECULAR_WEIGHT>
340.4129

> <EXACT_MASS>
340.167459256

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.10870339413361

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[7-methoxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-2-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
5.048036999333332

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.50814947451277

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.968496600980126

> <JCHEM_PKA_STRONGEST_BASIC>
-4.567213276794434

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
99.38239999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[7-methoxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-2-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036401
     RDKit          3D
2',4'-Dihydroxy-7-methoxy-8-prenylflavan
 49 51  0  0  0  0  0  0  0  0999 V2000
    3.9867   -2.8265   -1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1281   -1.7424   -1.2496 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041   -1.7868   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974   -2.9723    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550   -3.0320    1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1604   -1.9589    1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377   -0.7619    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -0.6764   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518    0.5614   -1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385    1.5718   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    1.6864    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    0.7943   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9222    2.9174    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786    0.3019    0.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2341    0.0744    1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1649    0.8100    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350    1.2322   -1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7364    1.9946   -1.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540    2.3053   -1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8908    3.0546   -1.9491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2824    1.8781    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4002    1.1318    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7760    0.7190    2.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233   -1.4321    0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4595   -2.0610    1.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005   -3.5267   -2.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274   -3.4143   -0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091   -2.4957   -1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405   -3.8331    0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898   -3.9823    1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526    0.2968   -1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066    0.9857   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687    2.3807    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5518   -0.1439    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6395    0.5808   -1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6085    1.2046   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2257    3.7404    0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9095    3.2455    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0444    2.6323    1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2865    0.2684    2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620    1.0255   -1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982    2.3489   -2.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5500    2.5085   -2.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2773    2.1580    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468    0.1621    2.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4337   -1.7500    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875   -1.7059   -0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689   -3.0859    2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -1.3833    2.7242 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  7 14  1  0
 14 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  1  0
 24 25  1  0
  8  3  1  0
 22 16  1  0
 25  6  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 15 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 21 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 25 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      -2.667   6.160   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       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   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       9.336   6.930   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      -2.667   4.620   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   19                                                       
CONECT   11    6   20                                                       
CONECT   12   15   18                                                       
CONECT   13    1    2    4                                                  
CONECT   14    5    6   21                                                  
CONECT   15    7   12   22                                                  
CONECT   16    9   18   20                                                  
CONECT   17    8   19   21                                                  
CONECT   18   12   16   23                                                  
CONECT   19   10   17   24                                                  
CONECT   20   11   16   25                                                  
CONECT   21   14   17   25                                                  
CONECT   22   15                                                            
CONECT   23   18                                                            
CONECT   24    3   19                                                       
CONECT   25   20   21                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0036401
HETATM    1  C1  UNL     1       3.987  -2.826  -1.398  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.128  -1.742  -1.250  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.004  -1.787  -0.443  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.797  -2.972   0.223  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.655  -3.032   1.026  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.160  -1.959   1.107  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.038  -0.762   0.452  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.154  -0.676  -0.347  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.552   0.561  -1.040  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.238   1.572  -0.247  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.486   1.686   0.062  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.612   0.794  -0.295  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.922   2.917   0.875  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.879   0.302   0.631  1.00  0.00           O  
HETATM   15  C13 UNL     1      -2.234   0.074   1.087  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.165   0.810   0.214  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.835   1.232  -1.059  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.736   1.995  -1.822  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.954   2.305  -1.261  1.00  0.00           C  
HETATM   20  O3  UNL     1      -5.891   3.055  -1.949  1.00  0.00           O  
HETATM   21  C18 UNL     1      -5.282   1.878   0.026  1.00  0.00           C  
HETATM   22  C19 UNL     1      -4.400   1.132   0.770  1.00  0.00           C  
HETATM   23  O4  UNL     1      -4.776   0.719   2.041  1.00  0.00           O  
HETATM   24  C20 UNL     1      -2.423  -1.432   0.830  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.460  -2.061   1.871  1.00  0.00           C  
HETATM   26  H1  UNL     1       3.600  -3.527  -2.199  1.00  0.00           H  
HETATM   27  H2  UNL     1       4.227  -3.414  -0.513  1.00  0.00           H  
HETATM   28  H3  UNL     1       5.009  -2.496  -1.783  1.00  0.00           H  
HETATM   29  H4  UNL     1       2.440  -3.833   0.166  1.00  0.00           H  
HETATM   30  H5  UNL     1       0.490  -3.982   1.556  1.00  0.00           H  
HETATM   31  H6  UNL     1       2.153   0.297  -1.978  1.00  0.00           H  
HETATM   32  H7  UNL     1       0.607   0.986  -1.512  1.00  0.00           H  
HETATM   33  H8  UNL     1       1.569   2.381   0.155  1.00  0.00           H  
HETATM   34  H9  UNL     1       4.552  -0.144   0.347  1.00  0.00           H  
HETATM   35  H10 UNL     1       4.640   0.581  -1.359  1.00  0.00           H  
HETATM   36  H11 UNL     1       5.609   1.205  -0.021  1.00  0.00           H  
HETATM   37  H12 UNL     1       3.226   3.740   0.679  1.00  0.00           H  
HETATM   38  H13 UNL     1       4.909   3.246   0.488  1.00  0.00           H  
HETATM   39  H14 UNL     1       4.044   2.632   1.923  1.00  0.00           H  
HETATM   40  H15 UNL     1      -2.287   0.268   2.136  1.00  0.00           H  
HETATM   41  H16 UNL     1      -1.862   1.026  -1.529  1.00  0.00           H  
HETATM   42  H17 UNL     1      -3.498   2.349  -2.810  1.00  0.00           H  
HETATM   43  H18 UNL     1      -6.550   2.509  -2.526  1.00  0.00           H  
HETATM   44  H19 UNL     1      -6.277   2.158   0.410  1.00  0.00           H  
HETATM   45  H20 UNL     1      -4.247   0.162   2.673  1.00  0.00           H  
HETATM   46  H21 UNL     1      -3.434  -1.750   1.011  1.00  0.00           H  
HETATM   47  H22 UNL     1      -2.088  -1.706  -0.175  1.00  0.00           H  
HETATM   48  H23 UNL     1      -1.769  -3.086   2.036  1.00  0.00           H  
HETATM   49  H24 UNL     1      -1.442  -1.383   2.724  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   29
CONECT    5    6    6   30
CONECT    6    7   25
CONECT    7    8    8   14
CONECT    8    9
CONECT    9   10   31   32
CONECT   10   11   11   33
CONECT   11   12   13
CONECT   12   34   35   36
CONECT   13   37   38   39
CONECT   14   15
CONECT   15   16   24   40
CONECT   16   17   17   22
CONECT   17   18   41
CONECT   18   19   19   42
CONECT   19   20   21
CONECT   20   43
CONECT   21   22   22   44
CONECT   22   23
CONECT   23   45
CONECT   24   25   46   47
CONECT   25   48   49
END

HMDB0036401
     RDKit          3D
2',4'-Dihydroxy-7-methoxy-8-prenylflavan
 49 51  0  0  0  0  0  0  0  0999 V2000
    3.9867   -2.8265   -1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1281   -1.7424   -1.2496 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041   -1.7868   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974   -2.9723    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550   -3.0320    1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1604   -1.9589    1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377   -0.7619    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -0.6764   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518    0.5614   -1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385    1.5718   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    1.6864    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    0.7943   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9222    2.9174    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786    0.3019    0.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2341    0.0744    1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1649    0.8100    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350    1.2322   -1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7364    1.9946   -1.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540    2.3053   -1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8908    3.0546   -1.9491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2824    1.8781    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4002    1.1318    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7760    0.7190    2.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233   -1.4321    0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4595   -2.0610    1.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005   -3.5267   -2.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274   -3.4143   -0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091   -2.4957   -1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405   -3.8331    0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898   -3.9823    1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526    0.2968   -1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066    0.9857   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687    2.3807    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5518   -0.1439    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6395    0.5808   -1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6085    1.2046   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2257    3.7404    0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9095    3.2455    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0444    2.6323    1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2865    0.2684    2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620    1.0255   -1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982    2.3489   -2.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5500    2.5085   -2.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2773    2.1580    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468    0.1621    2.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4337   -1.7500    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875   -1.7059   -0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689   -3.0859    2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -1.3833    2.7242 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  7 14  1  0
 14 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  1  0
 24 25  1  0
  8  3  1  0
 22 16  1  0
 25  6  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 15 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 21 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 25 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

4-[7-methoxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-2-yl]benzene-1,3-diol

Traditional Name

4-[7-methoxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-2-yl]benzene-1,3-diol

CAS Registry Number

Not Available

SMILES

COC1=C(CC=C(C)C)C2=C(CCC(O2)C2=C(O)C=C(O)C=C2)C=C1

InChI Identifier

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

InChI Key

OAUAVKGFNHNNGR-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
7-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
Monohydroxyflavonoid
Hydroxyflavonoid
Chromane
1-benzopyran
Benzopyran
Anisole
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Organoheterocyclic compound
Oxacycle
Ether
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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
Water Solubility	0.0058 g/L	ALOGPS
logP	4.19	ALOGPS
logP	5.05	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	8.97	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	38.11 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]+	180.976	31661259
DarkChem	[M-H]-	181.417	31661259
DeepCCS	[M+H]+	193.248	30932474
DeepCCS	[M-H]-	190.89	30932474
DeepCCS	[M-2H]-	225.253	30932474
DeepCCS	[M+Na]+	201.223	30932474
AllCCS	[M+H]+	185.2	32859911
AllCCS	[M+H-H2O]+	181.9	32859911
AllCCS	[M+NH4]+	188.2	32859911
AllCCS	[M+Na]+	189.1	32859911
AllCCS	[M-H]-	187.6	32859911
AllCCS	[M+Na-2H]-	187.4	32859911
AllCCS	[M+HCOO]-	187.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	9.33 minutes	32390414
Predicted by Siyang on May 30, 2022	17.0048 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.0 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2551.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	416.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	216.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	203.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	305.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	804.8 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	749.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	75.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1542.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	658.9 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	1503.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	517.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	471.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	300.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	275.6 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	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2',4'-Dihydroxy-7-methoxy-8-prenylflavan	COC1=C(CC=C(C)C)C2=C(CCC(O2)C2=C(O)C=C(O)C=C2)C=C1	3619.3	Standard polar	33892256
2',4'-Dihydroxy-7-methoxy-8-prenylflavan	COC1=C(CC=C(C)C)C2=C(CCC(O2)C2=C(O)C=C(O)C=C2)C=C1	2916.5	Standard non polar	33892256
2',4'-Dihydroxy-7-methoxy-8-prenylflavan	COC1=C(CC=C(C)C)C2=C(CCC(O2)C2=C(O)C=C(O)C=C2)C=C1	3147.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2',4'-Dihydroxy-7-methoxy-8-prenylflavan,1TMS,isomer #1	COC1=CC=C2CCC(C3=CC=C(O)C=C3O[Si](C)(C)C)OC2=C1CC=C(C)C	2988.1	Semi standard non polar	33892256
2',4'-Dihydroxy-7-methoxy-8-prenylflavan,1TMS,isomer #2	COC1=CC=C2CCC(C3=CC=C(O[Si](C)(C)C)C=C3O)OC2=C1CC=C(C)C	2954.9	Semi standard non polar	33892256
2',4'-Dihydroxy-7-methoxy-8-prenylflavan,2TMS,isomer #1	COC1=CC=C2CCC(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)OC2=C1CC=C(C)C	2886.4	Semi standard non polar	33892256
2',4'-Dihydroxy-7-methoxy-8-prenylflavan,1TBDMS,isomer #1	COC1=CC=C2CCC(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)OC2=C1CC=C(C)C	3210.5	Semi standard non polar	33892256
2',4'-Dihydroxy-7-methoxy-8-prenylflavan,1TBDMS,isomer #2	COC1=CC=C2CCC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)OC2=C1CC=C(C)C	3180.9	Semi standard non polar	33892256
2',4'-Dihydroxy-7-methoxy-8-prenylflavan,2TBDMS,isomer #1	COC1=CC=C2CCC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)OC2=C1CC=C(C)C	3286.2	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 - 2',4'-Dihydroxy-7-methoxy-8-prenylflavan GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-3279000000-d03b269d31d21d57d622	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',4'-Dihydroxy-7-methoxy-8-prenylflavan GC-MS (2 TMS) - 70eV, Positive	splash10-0gi0-2020900000-a52e75710d4bce08b200	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',4'-Dihydroxy-7-methoxy-8-prenylflavan GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',4'-Dihydroxy-7-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',4'-Dihydroxy-7-methoxy-8-prenylflavan 10V, Positive-QTOF	splash10-0006-0279000000-b1c5d7c72b5e9e19c5e3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4'-Dihydroxy-7-methoxy-8-prenylflavan 20V, Positive-QTOF	splash10-0aor-2691000000-b26d45b88c300d454ae6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4'-Dihydroxy-7-methoxy-8-prenylflavan 40V, Positive-QTOF	splash10-00kk-3920000000-d9090fc9ad974ba327b2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4'-Dihydroxy-7-methoxy-8-prenylflavan 10V, Negative-QTOF	splash10-000i-0009000000-19af308b56c702b897b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4'-Dihydroxy-7-methoxy-8-prenylflavan 20V, Negative-QTOF	splash10-0f79-0369000000-7833c0e55464625ba9d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4'-Dihydroxy-7-methoxy-8-prenylflavan 40V, Negative-QTOF	splash10-0a4i-2952000000-f2b8c90bf16264a42ab3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4'-Dihydroxy-7-methoxy-8-prenylflavan 10V, Negative-QTOF	splash10-000i-0009000000-b047415aedd1ed34242d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4'-Dihydroxy-7-methoxy-8-prenylflavan 20V, Negative-QTOF	splash10-0079-0429000000-445c33cd48009938a55e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4'-Dihydroxy-7-methoxy-8-prenylflavan 40V, Negative-QTOF	splash10-052u-1393000000-27b0ec17191d2ae30e62	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4'-Dihydroxy-7-methoxy-8-prenylflavan 10V, Positive-QTOF	splash10-0006-0029000000-faa2f8ff8b8fe9d1be4e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4'-Dihydroxy-7-methoxy-8-prenylflavan 20V, Positive-QTOF	splash10-0036-0396000000-b20b4d38d79c3dad7b06	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4'-Dihydroxy-7-methoxy-8-prenylflavan 40V, Positive-QTOF	splash10-00dl-2794000000-48f064d9ede1bdf6d9eb	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

FDB015280

KNApSAcK ID

Not Available

Chemspider ID

8934921

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10759602

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2',4'-Dihydroxy-7-methoxy-8-prenylflavan (HMDB0036401)

MOL for HMDB0036401 (2',4'-Dihydroxy-7-methoxy-8-prenylflavan)

3D MOL for HMDB0036401 (2',4'-Dihydroxy-7-methoxy-8-prenylflavan)

3D SDF for HMDB0036401 (2',4'-Dihydroxy-7-methoxy-8-prenylflavan)

3D-SDF for HMDB0036401 (2',4'-Dihydroxy-7-methoxy-8-prenylflavan)

PDB for HMDB0036401 (2',4'-Dihydroxy-7-methoxy-8-prenylflavan)

3D PDB for HMDB0036401 (2',4'-Dihydroxy-7-methoxy-8-prenylflavan)

SMILES for HMDB0036401 (2',4'-Dihydroxy-7-methoxy-8-prenylflavan)

INCHI for HMDB0036401 (2',4'-Dihydroxy-7-methoxy-8-prenylflavan)

Structure for HMDB0036401 (2',4'-Dihydroxy-7-methoxy-8-prenylflavan)

3D Structure for HMDB0036401 (2',4'-Dihydroxy-7-methoxy-8-prenylflavan)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra