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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:04 UTC

Update Date

2022-03-07 02:52:26 UTC

HMDB ID

HMDB0030149

Secondary Accession Numbers

HMDB30149

Metabolite Identification

Common Name

Glisoflavanone

Description

Glisoflavanone, also known as tetrapterol g, belongs to the class of organic compounds known as 3'-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 3'-position. Glisoflavanone has been detected, but not quantified in, herbs and spices. This could make glisoflavanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Glisoflavanone.

Structure

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

  Mrv0541 05061307082D          

 31 33  0  0  0  0            999 V2000
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    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
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    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    4.5375    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
    5.0013    2.0625    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.7158    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
    2.1434    2.0625    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
    1.4289    2.4750    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
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  5  2  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  6  2  0  0  0  0
 15  9  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 10  1  0  0  0  0
 19 16  2  0  0  0  0
 20 11  2  0  0  0  0
 20 17  1  0  0  0  0
 21 11  1  0  0  0  0
 22 21  2  0  0  0  0
 23 15  2  0  0  0  0
 23 16  1  0  0  0  0
 24 17  2  0  0  0  0
 24 22  1  0  0  0  0
 25 18  1  0  0  0  0
 25 22  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  2  0  0  0  0
 31 12  1  0  0  0  0
 31 21  1  0  0  0  0
M  END

HMDB0030149
     RDKit          3D
Glisoflavanone
 59 61  0  0  0  0  0  0  0  0999 V2000
   -6.3857   -2.2766   -2.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4079   -1.3372   -1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6898   -0.7122   -0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3048   -1.1140   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1693   -0.2218    0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1998    0.8597    0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5694    1.9722   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8692    2.0510   -0.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6481    2.9729   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550    2.8285   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843    1.7306    0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5939    1.5849    1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521    2.9018    1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064    2.6318    1.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285    1.6753    1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072    1.7128    1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3713    0.7325    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7545    0.7698    0.6890 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871   -0.2764   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5431   -1.3341   -0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9920   -1.0217   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9257   -1.8111   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3395   -1.4198   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5491   -3.1018    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983   -0.3092   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406   -1.3144   -0.9209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6415    0.6614    0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1872    0.6322    0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437   -0.2207   -0.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9002    0.7260    0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300   -0.3965    1.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9468   -1.7202   -3.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3914   -2.6106   -2.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7230   -3.1429   -2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7723    0.2221   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5676   -1.3381   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8039   -0.5081    0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3677   -1.6321   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1467    0.1661    0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7615   -0.8579    1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2527    2.8054   -1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9202    3.8559   -1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272    3.6120   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5793    1.2371    2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    3.7025    1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779    3.1564    0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1004    2.4908    1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1960    1.5172    1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -2.3560   -0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2243   -1.3425   -1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2640   -0.0648   -1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6015   -1.3521   -1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0133   -2.1337    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295   -0.4196   -0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7136   -2.9714    0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888   -3.6011    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1435   -3.7840   -0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980   -2.0147   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202   -0.4915    1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 19 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 11 30  2  0
 30 31  1  0
 30  6  1  0
 28 12  1  0
 27 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 16 47  1  0
 18 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 24 57  1  0
 26 58  1  0
 31 59  1  0
M  END

  Mrv0541 05061307082D          

 31 33  0  0  0  0            999 V2000
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    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
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    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    4.5375    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
    5.0013    2.0625    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.7158    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
    2.1434    2.0625    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
    1.4289    2.4750    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
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  5  2  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  6  2  0  0  0  0
 15  9  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 10  1  0  0  0  0
 19 16  2  0  0  0  0
 20 11  2  0  0  0  0
 20 17  1  0  0  0  0
 21 11  1  0  0  0  0
 22 21  2  0  0  0  0
 23 15  2  0  0  0  0
 23 16  1  0  0  0  0
 24 17  2  0  0  0  0
 24 22  1  0  0  0  0
 25 18  1  0  0  0  0
 25 22  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  2  0  0  0  0
 31 12  1  0  0  0  0
 31 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030149

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O6/c1-13(2)5-7-16-19(26)10-9-15(23(16)28)18-12-31-21-11-20(27)17(8-6-14(3)4)24(29)22(21)25(18)30/h5-6,9-11,18,26-29H,7-8,12H2,1-4H3

> <INCHI_KEY>
RIWDYFGEQJAMKI-UHFFFAOYSA-N

> <FORMULA>
C25H28O6

> <MOLECULAR_WEIGHT>
424.4862

> <EXACT_MASS>
424.188588628

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.27809111694288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
5.8812267910000005

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.901206351487176

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.691287167128581

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9173948581363485

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
122.14299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030149
     RDKit          3D
Glisoflavanone
 59 61  0  0  0  0  0  0  0  0999 V2000
   -6.3857   -2.2766   -2.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4079   -1.3372   -1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6898   -0.7122   -0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3048   -1.1140   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1693   -0.2218    0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1998    0.8597    0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5694    1.9722   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8692    2.0510   -0.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6481    2.9729   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550    2.8285   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843    1.7306    0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5939    1.5849    1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521    2.9018    1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064    2.6318    1.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285    1.6753    1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072    1.7128    1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3713    0.7325    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7545    0.7698    0.6890 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871   -0.2764   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5431   -1.3341   -0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9920   -1.0217   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9257   -1.8111   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3395   -1.4198   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5491   -3.1018    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983   -0.3092   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406   -1.3144   -0.9209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6415    0.6614    0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1872    0.6322    0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437   -0.2207   -0.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9002    0.7260    0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300   -0.3965    1.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9468   -1.7202   -3.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3914   -2.6106   -2.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7230   -3.1429   -2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7723    0.2221   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5676   -1.3381   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8039   -0.5081    0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3677   -1.6321   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1467    0.1661    0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7615   -0.8579    1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2527    2.8054   -1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9202    3.8559   -1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272    3.6120   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5793    1.2371    2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    3.7025    1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779    3.1564    0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1004    2.4908    1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1960    1.5172    1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -2.3560   -0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2243   -1.3425   -1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2640   -0.0648   -1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6015   -1.3521   -1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0133   -2.1337    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295   -0.4196   -0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7136   -2.9714    0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888   -3.6011    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1435   -3.7840   -0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980   -2.0147   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202   -0.4915    1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 19 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 11 30  2  0
 30 31  1  0
 30  6  1  0
 28 12  1  0
 27 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 16 47  1  0
 18 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 24 57  1  0
 26 58  1  0
 31 59  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       9.336  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   3.850   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      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   14                                                            
CONECT    5    7   13                                                       
CONECT    6    8   14                                                       
CONECT    7    5   16                                                       
CONECT    8    6   17                                                       
CONECT    9   10   15                                                       
CONECT   10    9   19                                                       
CONECT   11   20   21                                                       
CONECT   12   18   31                                                       
CONECT   13    1    2    5                                                  
CONECT   14    3    4    6                                                  
CONECT   15    9   18   23                                                  
CONECT   16    7   19   23                                                  
CONECT   17    8   20   24                                                  
CONECT   18   12   15   25                                                  
CONECT   19   10   16   26                                                  
CONECT   20   11   17   27                                                  
CONECT   21   11   22   31                                                  
CONECT   22   21   24   25                                                  
CONECT   23   15   16   28                                                  
CONECT   24   17   22   29                                                  
CONECT   25   18   22   30                                                  
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28   23                                                            
CONECT   29   24                                                            
CONECT   30   25                                                            
CONECT   31   12   21                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0030149
HETATM    1  C1  UNL     1      -6.386  -2.277  -2.402  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.408  -1.337  -1.223  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.690  -0.712  -0.875  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.305  -1.114  -0.562  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.169  -0.222   0.614  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.200   0.860   0.364  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.569   1.972  -0.350  1.00  0.00           C  
HETATM    8  O1  UNL     1      -5.869   2.051  -0.836  1.00  0.00           O  
HETATM    9  C8  UNL     1      -3.648   2.973  -0.565  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.355   2.829  -0.047  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.984   1.731   0.659  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.594   1.585   1.171  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.152   2.902   1.138  1.00  0.00           C  
HETATM   14  O2  UNL     1       1.406   2.632   1.791  1.00  0.00           O  
HETATM   15  C13 UNL     1       2.228   1.675   1.166  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.607   1.713   1.250  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.371   0.733   0.603  1.00  0.00           C  
HETATM   18  O3  UNL     1       5.754   0.770   0.689  1.00  0.00           O  
HETATM   19  C16 UNL     1       3.787  -0.276  -0.120  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.543  -1.334  -0.855  1.00  0.00           C  
HETATM   21  C18 UNL     1       5.992  -1.022  -0.899  1.00  0.00           C  
HETATM   22  C19 UNL     1       6.926  -1.811  -0.417  1.00  0.00           C  
HETATM   23  C20 UNL     1       8.339  -1.420  -0.505  1.00  0.00           C  
HETATM   24  C21 UNL     1       6.549  -3.102   0.207  1.00  0.00           C  
HETATM   25  C22 UNL     1       2.398  -0.309  -0.199  1.00  0.00           C  
HETATM   26  O4  UNL     1       1.741  -1.314  -0.921  1.00  0.00           O  
HETATM   27  C23 UNL     1       1.641   0.661   0.442  1.00  0.00           C  
HETATM   28  C24 UNL     1       0.187   0.632   0.361  1.00  0.00           C  
HETATM   29  O5  UNL     1      -0.344  -0.221  -0.409  1.00  0.00           O  
HETATM   30  C25 UNL     1      -2.900   0.726   0.878  1.00  0.00           C  
HETATM   31  O6  UNL     1      -2.530  -0.397   1.598  1.00  0.00           O  
HETATM   32  H1  UNL     1      -5.947  -1.720  -3.252  1.00  0.00           H  
HETATM   33  H2  UNL     1      -7.391  -2.611  -2.685  1.00  0.00           H  
HETATM   34  H3  UNL     1      -5.723  -3.143  -2.198  1.00  0.00           H  
HETATM   35  H4  UNL     1      -7.772   0.222  -1.506  1.00  0.00           H  
HETATM   36  H5  UNL     1      -8.568  -1.338  -1.209  1.00  0.00           H  
HETATM   37  H6  UNL     1      -7.804  -0.508   0.195  1.00  0.00           H  
HETATM   38  H7  UNL     1      -4.368  -1.632  -0.894  1.00  0.00           H  
HETATM   39  H8  UNL     1      -6.147   0.166   0.974  1.00  0.00           H  
HETATM   40  H9  UNL     1      -4.761  -0.858   1.457  1.00  0.00           H  
HETATM   41  H10 UNL     1      -6.253   2.805  -1.359  1.00  0.00           H  
HETATM   42  H11 UNL     1      -3.920   3.856  -1.122  1.00  0.00           H  
HETATM   43  H12 UNL     1      -1.627   3.612  -0.212  1.00  0.00           H  
HETATM   44  H13 UNL     1      -0.579   1.237   2.218  1.00  0.00           H  
HETATM   45  H14 UNL     1      -0.400   3.702   1.678  1.00  0.00           H  
HETATM   46  H15 UNL     1       0.378   3.156   0.092  1.00  0.00           H  
HETATM   47  H16 UNL     1       4.100   2.491   1.810  1.00  0.00           H  
HETATM   48  H17 UNL     1       6.196   1.517   1.223  1.00  0.00           H  
HETATM   49  H18 UNL     1       4.357  -2.356  -0.438  1.00  0.00           H  
HETATM   50  H19 UNL     1       4.224  -1.343  -1.945  1.00  0.00           H  
HETATM   51  H20 UNL     1       6.264  -0.065  -1.380  1.00  0.00           H  
HETATM   52  H21 UNL     1       8.602  -1.352  -1.590  1.00  0.00           H  
HETATM   53  H22 UNL     1       9.013  -2.134   0.015  1.00  0.00           H  
HETATM   54  H23 UNL     1       8.530  -0.420  -0.074  1.00  0.00           H  
HETATM   55  H24 UNL     1       5.714  -2.971   0.943  1.00  0.00           H  
HETATM   56  H25 UNL     1       7.389  -3.601   0.708  1.00  0.00           H  
HETATM   57  H26 UNL     1       6.143  -3.784  -0.600  1.00  0.00           H  
HETATM   58  H27 UNL     1       2.298  -2.015  -1.386  1.00  0.00           H  
HETATM   59  H28 UNL     1      -1.620  -0.491   1.970  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4    4
CONECT    3   35   36   37
CONECT    4    5   38
CONECT    5    6   39   40
CONECT    6    7    7   30
CONECT    7    8    9
CONECT    8   41
CONECT    9   10   10   42
CONECT   10   11   43
CONECT   11   12   30   30
CONECT   12   13   28   44
CONECT   13   14   45   46
CONECT   14   15
CONECT   15   16   16   27
CONECT   16   17   47
CONECT   17   18   19   19
CONECT   18   48
CONECT   19   20   25
CONECT   20   21   49   50
CONECT   21   22   22   51
CONECT   22   23   24
CONECT   23   52   53   54
CONECT   24   55   56   57
CONECT   25   26   27   27
CONECT   26   58
CONECT   27   28
CONECT   28   29   29
CONECT   30   31
CONECT   31   59
END

HMDB0030149
     RDKit          3D
Glisoflavanone
 59 61  0  0  0  0  0  0  0  0999 V2000
   -6.3857   -2.2766   -2.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4079   -1.3372   -1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6898   -0.7122   -0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3048   -1.1140   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1693   -0.2218    0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1998    0.8597    0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5694    1.9722   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8692    2.0510   -0.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6481    2.9729   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550    2.8285   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843    1.7306    0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5939    1.5849    1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521    2.9018    1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064    2.6318    1.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285    1.6753    1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072    1.7128    1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3713    0.7325    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7545    0.7698    0.6890 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871   -0.2764   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5431   -1.3341   -0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9920   -1.0217   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9257   -1.8111   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3395   -1.4198   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5491   -3.1018    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983   -0.3092   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406   -1.3144   -0.9209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6415    0.6614    0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1872    0.6322    0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437   -0.2207   -0.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9002    0.7260    0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300   -0.3965    1.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9468   -1.7202   -3.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3914   -2.6106   -2.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7230   -3.1429   -2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7723    0.2221   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5676   -1.3381   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8039   -0.5081    0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3677   -1.6321   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1467    0.1661    0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7615   -0.8579    1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2527    2.8054   -1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9202    3.8559   -1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272    3.6120   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5793    1.2371    2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    3.7025    1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779    3.1564    0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1004    2.4908    1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1960    1.5172    1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -2.3560   -0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2243   -1.3425   -1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2640   -0.0648   -1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6015   -1.3521   -1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0133   -2.1337    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295   -0.4196   -0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7136   -2.9714    0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888   -3.6011    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1435   -3.7840   -0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980   -2.0147   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202   -0.4915    1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 19 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 11 30  2  0
 30 31  1  0
 30  6  1  0
 28 12  1  0
 27 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 16 47  1  0
 18 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 24 57  1  0
 26 58  1  0
 31 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Tetrapterol g	HMDB
Glisoflavanone	MeSH

Chemical Formula

C₂₅H₂₈O₆

Average Molecular Weight

424.4862

Monoisotopic Molecular Weight

424.188588628

IUPAC Name

3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C(O)C2=C(OCC(C2=O)C2=C(O)C(CC=C(C)C)=C(O)C=C2)C=C1O

InChI Identifier

InChI=1S/C25H28O6/c1-13(2)5-7-16-19(26)10-9-15(23(16)28)18-12-31-21-11-20(27)17(8-6-14(3)4)24(29)22(21)25(18)30/h5-6,9-11,18,26-29H,7-8,12H2,1-4H3

InChI Key

RIWDYFGEQJAMKI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3'-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 3'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

3'-prenylated isoflavanones

Alternative Parents

Substituents

3'-prenylated isoflavanone
Isoflavanol
Hydroxyisoflavonoid
Chromone
1-benzopyran
Benzopyran
Chromane
Aryl alkyl ketone
Aryl ketone
Resorcinol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030149)

Source

Exogenous

Exogenous (HMDB: HMDB0030149)

Food

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

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	0.0061 g/L	ALOGPS
logP	4.2	ALOGPS
logP	5.88	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	7.69	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	122.14 m³·mol⁻¹	ChemAxon
Polarizability	46.28 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	203.399	31661259
DarkChem	[M-H]-	199.089	31661259
DeepCCS	[M+H]+	199.228	30932474
DeepCCS	[M-H]-	196.854	30932474
DeepCCS	[M-2H]-	230.214	30932474
DeepCCS	[M+Na]+	205.442	30932474
AllCCS	[M+H]+	206.5	32859911
AllCCS	[M+H-H2O]+	203.9	32859911
AllCCS	[M+NH4]+	208.9	32859911
AllCCS	[M+Na]+	209.6	32859911
AllCCS	[M-H]-	202.1	32859911
AllCCS	[M+Na-2H]-	202.5	32859911
AllCCS	[M+HCOO]-	203.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glisoflavanone	CC(C)=CCC1=C(O)C2=C(OCC(C2=O)C2=C(O)C(CC=C(C)C)=C(O)C=C2)C=C1O	4927.1	Standard polar	33892256
Glisoflavanone	CC(C)=CCC1=C(O)C2=C(OCC(C2=O)C2=C(O)C(CC=C(C)C)=C(O)C=C2)C=C1O	3355.0	Standard non polar	33892256
Glisoflavanone	CC(C)=CCC1=C(O)C2=C(OCC(C2=O)C2=C(O)C(CC=C(C)C)=C(O)C=C2)C=C1O	3728.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glisoflavanone,1TMS,isomer #1	CC(C)=CCC1=C(O)C=CC(C2COC3=CC(O)=C(CC=C(C)C)C(O[Si](C)(C)C)=C3C2=O)=C1O	3654.8	Semi standard non polar	33892256
Glisoflavanone,1TMS,isomer #2	CC(C)=CCC1=C(O)C=C2OCC(C3=CC=C(O)C(CC=C(C)C)=C3O[Si](C)(C)C)C(=O)C2=C1O	3606.5	Semi standard non polar	33892256
Glisoflavanone,1TMS,isomer #3	CC(C)=CCC1=C(O)C=C2OCC(C3=CC=C(O[Si](C)(C)C)C(CC=C(C)C)=C3O)C(=O)C2=C1O	3606.9	Semi standard non polar	33892256
Glisoflavanone,1TMS,isomer #4	CC(C)=CCC1=C(O)C=CC(C2COC3=CC(O[Si](C)(C)C)=C(CC=C(C)C)C(O)=C3C2=O)=C1O	3603.2	Semi standard non polar	33892256
Glisoflavanone,2TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C2COC3=CC(O)=C(CC=C(C)C)C(O[Si](C)(C)C)=C3C2=O)=C1O	3532.1	Semi standard non polar	33892256
Glisoflavanone,2TMS,isomer #2	CC(C)=CCC1=C(O)C=CC(C2COC3=CC(O[Si](C)(C)C)=C(CC=C(C)C)C(O[Si](C)(C)C)=C3C2=O)=C1O	3563.1	Semi standard non polar	33892256
Glisoflavanone,2TMS,isomer #3	CC(C)=CCC1=C(O)C=CC(C2COC3=CC(O)=C(CC=C(C)C)C(O[Si](C)(C)C)=C3C2=O)=C1O[Si](C)(C)C	3507.6	Semi standard non polar	33892256
Glisoflavanone,2TMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OCC(C3=CC=C(O)C(CC=C(C)C)=C3O[Si](C)(C)C)C(=O)C2=C1O	3477.6	Semi standard non polar	33892256
Glisoflavanone,2TMS,isomer #5	CC(C)=CCC1=C(O)C=C2OCC(C3=CC=C(O[Si](C)(C)C)C(CC=C(C)C)=C3O[Si](C)(C)C)C(=O)C2=C1O	3515.3	Semi standard non polar	33892256
Glisoflavanone,2TMS,isomer #6	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C2COC3=CC(O[Si](C)(C)C)=C(CC=C(C)C)C(O)=C3C2=O)=C1O	3487.0	Semi standard non polar	33892256
Glisoflavanone,3TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C2COC3=CC(O[Si](C)(C)C)=C(CC=C(C)C)C(O[Si](C)(C)C)=C3C2=O)=C1O	3445.2	Semi standard non polar	33892256
Glisoflavanone,3TMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C2COC3=CC(O)=C(CC=C(C)C)C(O[Si](C)(C)C)=C3C2=O)=C1O[Si](C)(C)C	3428.6	Semi standard non polar	33892256
Glisoflavanone,3TMS,isomer #3	CC(C)=CCC1=C(O)C=CC(C2COC3=CC(O[Si](C)(C)C)=C(CC=C(C)C)C(O[Si](C)(C)C)=C3C2=O)=C1O[Si](C)(C)C	3426.3	Semi standard non polar	33892256
Glisoflavanone,3TMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OCC(C3=CC=C(O[Si](C)(C)C)C(CC=C(C)C)=C3O[Si](C)(C)C)C(=O)C2=C1O	3425.4	Semi standard non polar	33892256
Glisoflavanone,4TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C2COC3=CC(O[Si](C)(C)C)=C(CC=C(C)C)C(O[Si](C)(C)C)=C3C2=O)=C1O[Si](C)(C)C	3403.6	Semi standard non polar	33892256
Glisoflavanone,1TBDMS,isomer #1	CC(C)=CCC1=C(O)C=CC(C2COC3=CC(O)=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)=C1O	3909.3	Semi standard non polar	33892256
Glisoflavanone,1TBDMS,isomer #2	CC(C)=CCC1=C(O)C=C2OCC(C3=CC=C(O)C(CC=C(C)C)=C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	3847.7	Semi standard non polar	33892256
Glisoflavanone,1TBDMS,isomer #3	CC(C)=CCC1=C(O)C=C2OCC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O)C(=O)C2=C1O	3866.2	Semi standard non polar	33892256
Glisoflavanone,1TBDMS,isomer #4	CC(C)=CCC1=C(O)C=CC(C2COC3=CC(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C(O)=C3C2=O)=C1O	3861.4	Semi standard non polar	33892256
Glisoflavanone,2TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C2COC3=CC(O)=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)=C1O	4005.7	Semi standard non polar	33892256
Glisoflavanone,2TBDMS,isomer #2	CC(C)=CCC1=C(O)C=CC(C2COC3=CC(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)=C1O	4012.0	Semi standard non polar	33892256
Glisoflavanone,2TBDMS,isomer #3	CC(C)=CCC1=C(O)C=CC(C2COC3=CC(O)=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)=C1O[Si](C)(C)C(C)(C)C	3954.9	Semi standard non polar	33892256
Glisoflavanone,2TBDMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OCC(C3=CC=C(O)C(CC=C(C)C)=C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	3962.1	Semi standard non polar	33892256
Glisoflavanone,2TBDMS,isomer #5	CC(C)=CCC1=C(O)C=C2OCC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	3994.0	Semi standard non polar	33892256
Glisoflavanone,2TBDMS,isomer #6	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C2COC3=CC(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C(O)=C3C2=O)=C1O	3986.1	Semi standard non polar	33892256
Glisoflavanone,3TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C2COC3=CC(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)=C1O	4061.8	Semi standard non polar	33892256
Glisoflavanone,3TBDMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C2COC3=CC(O)=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)=C1O[Si](C)(C)C(C)(C)C	4042.8	Semi standard non polar	33892256
Glisoflavanone,3TBDMS,isomer #3	CC(C)=CCC1=C(O)C=CC(C2COC3=CC(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)=C1O[Si](C)(C)C(C)(C)C	4011.1	Semi standard non polar	33892256
Glisoflavanone,3TBDMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OCC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	4087.7	Semi standard non polar	33892256
Glisoflavanone,4TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C2COC3=CC(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)=C1O[Si](C)(C)C(C)(C)C	4141.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glisoflavanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0apl-3509400000-ee3f8c599e2a5ca6a98d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glisoflavanone GC-MS (3 TMS) - 70eV, Positive	splash10-00or-2005059000-dbfa7a20221bea80b13b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glisoflavanone 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 - Glisoflavanone 10V, Positive-QTOF	splash10-004i-0155900000-6f27e8be1e30ee63cc99	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glisoflavanone 20V, Positive-QTOF	splash10-016r-3779400000-d44f488163e63205ce99	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glisoflavanone 40V, Positive-QTOF	splash10-014j-4941100000-8d0a9965f06b9c013e2c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glisoflavanone 10V, Negative-QTOF	splash10-00di-0020900000-68a5f32e1ca614d95e65	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glisoflavanone 20V, Negative-QTOF	splash10-0002-0592300000-b768ab4a7061bbca7b48	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glisoflavanone 40V, Negative-QTOF	splash10-004i-1920000000-8c39dbd552f4b20a0b14	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glisoflavanone 10V, Negative-QTOF	splash10-00di-0000900000-27eb16de178d8221f1c5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glisoflavanone 20V, Negative-QTOF	splash10-00di-0244900000-0334fa22b6dc2fb33f53	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glisoflavanone 40V, Negative-QTOF	splash10-0c0u-2967200000-06f6d558dc1b111b1b31	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glisoflavanone 10V, Positive-QTOF	splash10-03xr-0009100000-c27ae29a38f920317992	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glisoflavanone 20V, Positive-QTOF	splash10-03di-0209100000-6ec3c4809958fabecbe4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glisoflavanone 40V, Positive-QTOF	splash10-01r6-0419000000-8b46e0358da9e801310d	2021-09-24	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

FDB011521

KNApSAcK ID

C00018991

Chemspider ID

421866

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

480786

PDB ID

Not Available

ChEBI ID

175399

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 Glisoflavanone (HMDB0030149)

MOL for HMDB0030149 (Glisoflavanone)

3D MOL for HMDB0030149 (Glisoflavanone)

3D SDF for HMDB0030149 (Glisoflavanone)

3D-SDF for HMDB0030149 (Glisoflavanone)

PDB for HMDB0030149 (Glisoflavanone)

3D PDB for HMDB0030149 (Glisoflavanone)

SMILES for HMDB0030149 (Glisoflavanone)

INCHI for HMDB0030149 (Glisoflavanone)

Structure for HMDB0030149 (Glisoflavanone)

3D Structure for HMDB0030149 (Glisoflavanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra