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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:23:50 UTC

Update Date

2022-03-07 02:56:44 UTC

HMDB ID

HMDB0040809

Secondary Accession Numbers

HMDB40809

Metabolite Identification

Common Name

5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone

Description

5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone belongs to the class of organic compounds known as 3'-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 3'-position. Thus, 5,7-dihydroxy-3',4'-dimethoxy-5'-prenylflavanone is considered to be a flavonoid. 5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone has been detected, but not quantified in, herbs and spices and pulses. This could make 5,7-dihydroxy-3',4'-dimethoxy-5'-prenylflavanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone.

Structure

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


  Mrv0541 05061312082D          

 28 30  0  0  0  0            999 V2000
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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    0.0000    0.0000 C   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
    6.4302   -0.4125    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
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  5  2  0  0  0  0
 13  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16  9  1  0  0  0  0
 17 11  1  0  0  0  0
 18 11  1  0  0  0  0
 18 14  1  0  0  0  0
 19 10  2  0  0  0  0
 20  8  1  0  0  0  0
 21 16  2  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 13  1  0  0  0  0
 22 20  2  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  2  0  0  0  0
 26  3  1  0  0  0  0
 26 20  1  0  0  0  0
 27  4  1  0  0  0  0
 27 22  1  0  0  0  0
 28 18  1  0  0  0  0
 28 19  1  0  0  0  0
M  END

HMDB0040809
     RDKit          3D
5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone
 52 54  0  0  0  0  0  0  0  0999 V2000
    0.2247    4.1271    1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430    3.3375    1.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8787    2.0445    1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586    1.5017    0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952    0.2054    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188   -0.3844   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542    0.0645   -1.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1944    0.0278   -2.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5824    0.5030   -3.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.5235   -1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4342   -0.9896   -1.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7889   -0.9730   -3.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3552   -1.5040   -0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488   -1.5474    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643   -2.0566    1.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8066   -1.0687    0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925   -0.5641    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6403   -0.0695    0.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756   -0.5143    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213    0.0157    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2882   -0.7949    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327   -0.3368   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6571   -1.1440   -1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1952   -2.5483   -1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5852   -0.6640   -2.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592    1.2996    1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1934    1.8521    1.8694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4713    1.7474    3.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4380    4.4326    0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269    5.0524    2.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662    3.5164    2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614    2.0874    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497   -1.4893   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251   -0.6458   -2.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    1.0796   -2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451   -0.6873   -3.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3131   -1.8687   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957   -3.0387    1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -1.0918    2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8915   -1.5478   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0103   -1.8384    0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7217   -0.7492    1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905    0.7010   -0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554   -3.0494   -0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275   -3.1348   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0730   -2.5015   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3649   -1.1265   -3.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6628   -0.8196   -1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4974    0.4397   -2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4128    2.7920    3.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6817    1.1158    3.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4812    1.3289    3.3931 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
  5 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 20 26  2  0
 26 27  1  0
 27 28  1  0
 26  3  1  0
 18  6  1  0
 17 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 19 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
 25 49  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
M  END


  Mrv0541 05061312082D          

 28 30  0  0  0  0            999 V2000
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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    0.0000    0.0000 C   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
    6.4302   -0.4125    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
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  5  2  0  0  0  0
 13  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16  9  1  0  0  0  0
 17 11  1  0  0  0  0
 18 11  1  0  0  0  0
 18 14  1  0  0  0  0
 19 10  2  0  0  0  0
 20  8  1  0  0  0  0
 21 16  2  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 13  1  0  0  0  0
 22 20  2  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  2  0  0  0  0
 26  3  1  0  0  0  0
 26 20  1  0  0  0  0
 27  4  1  0  0  0  0
 27 22  1  0  0  0  0
 28 18  1  0  0  0  0
 28 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040809

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C(CC=C(C)C)=CC(=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O6/c1-12(2)5-6-13-7-14(8-20(26-3)22(13)27-4)18-11-17(25)21-16(24)9-15(23)10-19(21)28-18/h5,7-10,18,23-24H,6,11H2,1-4H3

> <INCHI_KEY>
LMJYCCOYYJEVOW-UHFFFAOYSA-N

> <FORMULA>
C22H24O6

> <MOLECULAR_WEIGHT>
384.4224

> <EXACT_MASS>
384.1572885

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.680598079226144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3,4-dimethoxy-5-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
4.551897839999999

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.653141227057368

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.9218317887023595

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8613197353513007

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
106.47809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[3,4-dimethoxy-5-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040809
     RDKit          3D
5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone
 52 54  0  0  0  0  0  0  0  0999 V2000
    0.2247    4.1271    1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430    3.3375    1.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8787    2.0445    1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586    1.5017    0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952    0.2054    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188   -0.3844   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542    0.0645   -1.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1944    0.0278   -2.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5824    0.5030   -3.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.5235   -1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4342   -0.9896   -1.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7889   -0.9730   -3.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3552   -1.5040   -0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488   -1.5474    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643   -2.0566    1.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8066   -1.0687    0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925   -0.5641    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6403   -0.0695    0.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756   -0.5143    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213    0.0157    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2882   -0.7949    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327   -0.3368   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6571   -1.1440   -1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1952   -2.5483   -1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5852   -0.6640   -2.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592    1.2996    1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1934    1.8521    1.8694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4713    1.7474    3.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4380    4.4326    0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269    5.0524    2.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662    3.5164    2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614    2.0874    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497   -1.4893   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251   -0.6458   -2.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    1.0796   -2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451   -0.6873   -3.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3131   -1.8687   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957   -3.0387    1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -1.0918    2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8915   -1.5478   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0103   -1.8384    0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7217   -0.7492    1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905    0.7010   -0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554   -3.0494   -0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275   -3.1348   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0730   -2.5015   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3649   -1.1265   -3.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6628   -0.8196   -1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4974    0.4397   -2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4128    2.7920    3.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6817    1.1158    3.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4812    1.3289    3.3931 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
  5 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 20 26  2  0
 26 27  1  0
 27 28  1  0
 26  3  1  0
 18  6  1  0
 17 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 19 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
 25 49  1  0
 28 50  1  0
 28 51  1  0
 28 52  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      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5    6   12                                                       
CONECT    6    5   13                                                       
CONECT    7   13   14                                                       
CONECT    8   14   20                                                       
CONECT    9   15   16                                                       
CONECT   10   15   19                                                       
CONECT   11   17   18                                                       
CONECT   12    1    2    5                                                  
CONECT   13    6    7   22                                                  
CONECT   14    7    8   18                                                  
CONECT   15    9   10   23                                                  
CONECT   16    9   21   24                                                  
CONECT   17   11   21   25                                                  
CONECT   18   11   14   28                                                  
CONECT   19   10   21   28                                                  
CONECT   20    8   22   26                                                  
CONECT   21   16   17   19                                                  
CONECT   22   13   20   27                                                  
CONECT   23   15                                                            
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26    3   20                                                       
CONECT   27    4   22                                                       
CONECT   28   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0040809
HETATM    1  C1  UNL     1       0.225   4.127   1.659  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.943   3.337   1.726  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.879   2.044   1.223  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.259   1.502   0.668  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.295   0.205   0.173  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.519  -0.384  -0.428  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.754   0.065  -1.828  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.194   0.028  -2.149  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.582   0.503  -3.252  1.00  0.00           O  
HETATM   10  C8  UNL     1       4.214  -0.523  -1.274  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.434  -0.990  -1.702  1.00  0.00           C  
HETATM   12  O3  UNL     1       5.789  -0.973  -3.006  1.00  0.00           O  
HETATM   13  C10 UNL     1       6.355  -1.504  -0.774  1.00  0.00           C  
HETATM   14  C11 UNL     1       6.049  -1.547   0.566  1.00  0.00           C  
HETATM   15  O4  UNL     1       6.964  -2.057   1.474  1.00  0.00           O  
HETATM   16  C12 UNL     1       4.807  -1.069   0.964  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.893  -0.564   0.088  1.00  0.00           C  
HETATM   18  O5  UNL     1       2.640  -0.069   0.399  1.00  0.00           O  
HETATM   19  C14 UNL     1      -0.876  -0.514   0.267  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.021   0.016   0.820  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.288  -0.795   0.904  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.233  -0.337  -0.167  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.657  -1.144  -1.116  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.195  -2.548  -1.137  1.00  0.00           C  
HETATM   25  C20 UNL     1      -5.585  -0.664  -2.158  1.00  0.00           C  
HETATM   26  C21 UNL     1      -2.059   1.300   1.311  1.00  0.00           C  
HETATM   27  O6  UNL     1      -3.193   1.852   1.869  1.00  0.00           O  
HETATM   28  C22 UNL     1      -3.471   1.747   3.260  1.00  0.00           C  
HETATM   29  H1  UNL     1       0.438   4.433   0.602  1.00  0.00           H  
HETATM   30  H2  UNL     1       0.127   5.052   2.262  1.00  0.00           H  
HETATM   31  H3  UNL     1       1.066   3.516   2.039  1.00  0.00           H  
HETATM   32  H4  UNL     1       1.161   2.087   0.605  1.00  0.00           H  
HETATM   33  H5  UNL     1       1.350  -1.489  -0.449  1.00  0.00           H  
HETATM   34  H6  UNL     1       1.225  -0.646  -2.525  1.00  0.00           H  
HETATM   35  H7  UNL     1       1.336   1.080  -2.039  1.00  0.00           H  
HETATM   36  H8  UNL     1       5.345  -0.687  -3.812  1.00  0.00           H  
HETATM   37  H9  UNL     1       7.313  -1.869  -1.119  1.00  0.00           H  
HETATM   38  H10 UNL     1       6.996  -3.039   1.734  1.00  0.00           H  
HETATM   39  H11 UNL     1       4.542  -1.092   2.012  1.00  0.00           H  
HETATM   40  H12 UNL     1      -0.891  -1.548  -0.113  1.00  0.00           H  
HETATM   41  H13 UNL     1      -3.010  -1.838   0.677  1.00  0.00           H  
HETATM   42  H14 UNL     1      -3.722  -0.749   1.901  1.00  0.00           H  
HETATM   43  H15 UNL     1      -4.591   0.701  -0.174  1.00  0.00           H  
HETATM   44  H16 UNL     1      -4.455  -3.049  -0.181  1.00  0.00           H  
HETATM   45  H17 UNL     1      -4.627  -3.135  -1.964  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.073  -2.502  -1.244  1.00  0.00           H  
HETATM   47  H19 UNL     1      -5.365  -1.127  -3.158  1.00  0.00           H  
HETATM   48  H20 UNL     1      -6.663  -0.820  -1.889  1.00  0.00           H  
HETATM   49  H21 UNL     1      -5.497   0.440  -2.326  1.00  0.00           H  
HETATM   50  H22 UNL     1      -3.413   2.792   3.667  1.00  0.00           H  
HETATM   51  H23 UNL     1      -2.682   1.116   3.721  1.00  0.00           H  
HETATM   52  H24 UNL     1      -4.481   1.329   3.393  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   26
CONECT    4    5   32
CONECT    5    6   19   19
CONECT    6    7   18   33
CONECT    7    8   34   35
CONECT    8    9    9   10
CONECT   10   11   11   17
CONECT   11   12   13
CONECT   12   36
CONECT   13   14   14   37
CONECT   14   15   16
CONECT   15   38
CONECT   16   17   17   39
CONECT   17   18
CONECT   19   20   40
CONECT   20   21   26   26
CONECT   21   22   41   42
CONECT   22   23   23   43
CONECT   23   24   25
CONECT   24   44   45   46
CONECT   25   47   48   49
CONECT   26   27
CONECT   27   28
CONECT   28   50   51   52
END

HMDB0040809
     RDKit          3D
5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone
 52 54  0  0  0  0  0  0  0  0999 V2000
    0.2247    4.1271    1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430    3.3375    1.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8787    2.0445    1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586    1.5017    0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952    0.2054    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188   -0.3844   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542    0.0645   -1.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1944    0.0278   -2.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5824    0.5030   -3.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.5235   -1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4342   -0.9896   -1.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7889   -0.9730   -3.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3552   -1.5040   -0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488   -1.5474    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643   -2.0566    1.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8066   -1.0687    0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925   -0.5641    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6403   -0.0695    0.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756   -0.5143    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213    0.0157    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2882   -0.7949    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327   -0.3368   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6571   -1.1440   -1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1952   -2.5483   -1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5852   -0.6640   -2.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592    1.2996    1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1934    1.8521    1.8694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4713    1.7474    3.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4380    4.4326    0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269    5.0524    2.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662    3.5164    2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614    2.0874    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497   -1.4893   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251   -0.6458   -2.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    1.0796   -2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451   -0.6873   -3.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3131   -1.8687   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957   -3.0387    1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -1.0918    2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8915   -1.5478   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0103   -1.8384    0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7217   -0.7492    1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905    0.7010   -0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554   -3.0494   -0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275   -3.1348   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0730   -2.5015   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3649   -1.1265   -3.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6628   -0.8196   -1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4974    0.4397   -2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4128    2.7920    3.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6817    1.1158    3.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4812    1.3289    3.3931 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
  5 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 20 26  2  0
 26 27  1  0
 27 28  1  0
 26  3  1  0
 18  6  1  0
 17 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 19 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
 25 49  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄O₆

Average Molecular Weight

384.4224

Monoisotopic Molecular Weight

384.1572885

IUPAC Name

2-[3,4-dimethoxy-5-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

2-[3,4-dimethoxy-5-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

147047-03-8

SMILES

COC1=C(OC)C(CC=C(C)C)=CC(=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C22H24O6/c1-12(2)5-6-13-7-14(8-20(26-3)22(13)27-4)18-11-17(25)21-16(24)9-15(23)10-19(21)28-18/h5,7-10,18,23-24H,6,11H2,1-4H3

InChI Key

LMJYCCOYYJEVOW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3'-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 3'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

3'-prenylated flavanones

Alternative Parents

Substituents

3'-prenylated flavanone
3p-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Chromone
Chromane
Benzopyran
1-benzopyran
Dimethoxybenzene
O-dimethoxybenzene
Aryl ketone
Methoxybenzene
Phenol ether
Phenoxy compound
Aryl alkyl ketone
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavanones (LMPK12140453 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040809)

Cellular substructure

Membrane (HMDB: HMDB0040809)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040809)

Source

Exogenous

Food

Food (HMDB: HMDB0040809)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0040809)
Fabaceae (HMDB: HMDB0040809)

Not Available

Nutrient (HMDB: HMDB0040809)

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	0.014 g/L	ALOGPS
logP	3.13	ALOGPS
logP	4.55	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.92	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	106.48 m³·mol⁻¹	ChemAxon
Polarizability	41.68 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	193.714	31661259
DarkChem	[M-H]-	194.9	31661259
DeepCCS	[M+H]+	190.115	30932474
DeepCCS	[M-H]-	187.757	30932474
DeepCCS	[M-2H]-	221.869	30932474
DeepCCS	[M+Na]+	197.613	30932474
AllCCS	[M+H]+	194.2	32859911
AllCCS	[M+H-H2O]+	191.2	32859911
AllCCS	[M+NH4]+	196.9	32859911
AllCCS	[M+Na]+	197.7	32859911
AllCCS	[M-H]-	195.7	32859911
AllCCS	[M+Na-2H]-	195.7	32859911
AllCCS	[M+HCOO]-	195.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone	COC1=C(OC)C(CC=C(C)C)=CC(=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1	4615.0	Standard polar	33892256
5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone	COC1=C(OC)C(CC=C(C)C)=CC(=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1	3205.1	Standard non polar	33892256
5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone	COC1=C(OC)C(CC=C(C)C)=CC(=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1	3367.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone,1TMS,isomer #1	COC1=CC(C2CC(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O2)=CC(CC=C(C)C)=C1OC	3249.4	Semi standard non polar	33892256
5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone,1TMS,isomer #2	COC1=CC(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC(CC=C(C)C)=C1OC	3273.9	Semi standard non polar	33892256
5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone,2TMS,isomer #1	COC1=CC(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)=CC(CC=C(C)C)=C1OC	3213.4	Semi standard non polar	33892256
5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone,1TBDMS,isomer #1	COC1=CC(C2CC(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O2)=CC(CC=C(C)C)=C1OC	3482.6	Semi standard non polar	33892256
5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone,1TBDMS,isomer #2	COC1=CC(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(CC=C(C)C)=C1OC	3498.6	Semi standard non polar	33892256
5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone,2TBDMS,isomer #1	COC1=CC(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)=CC(CC=C(C)C)=C1OC	3659.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-1019000000-f725ec623c15c6918693	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone GC-MS (2 TMS) - 70eV, Positive	splash10-03di-3510790000-ae87990a64dd382a7b3f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone 10V, Positive-QTOF	splash10-000i-0119000000-44221a2a054ac16fae90	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone 20V, Positive-QTOF	splash10-0ktr-4429000000-9fa085f1e879100a2800	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone 40V, Positive-QTOF	splash10-0pvi-9712000000-50f7cac86b1d82be2a71	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone 10V, Negative-QTOF	splash10-001i-0009000000-2c9d417be6cf87267c0f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone 20V, Negative-QTOF	splash10-00lr-0209000000-cd6229ae27cd6ceef260	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone 40V, Negative-QTOF	splash10-052r-1859000000-4f1d4e5ce7a4cf708095	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone 10V, Negative-QTOF	splash10-001i-0009000000-44cae3f3a6ce91b8a729	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone 20V, Negative-QTOF	splash10-001i-0309000000-3ce86029c77bfbfc8cd5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone 40V, Negative-QTOF	splash10-014i-0890000000-df83d9b2c5c229b7ba59	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

FDB020625

KNApSAcK ID

C00014168

Chemspider ID

24846491

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42608012

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone (HMDB0040809)

MOL for HMDB0040809 (5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone)

3D MOL for HMDB0040809 (5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone)

3D SDF for HMDB0040809 (5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone)

3D-SDF for HMDB0040809 (5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone)

PDB for HMDB0040809 (5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone)

3D PDB for HMDB0040809 (5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone)

SMILES for HMDB0040809 (5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone)

INCHI for HMDB0040809 (5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone)

Structure for HMDB0040809 (5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone)

3D Structure for HMDB0040809 (5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra