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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:42:46 UTC

Update Date

2022-03-07 02:54:57 UTC

HMDB ID

HMDB0036556

Secondary Accession Numbers

HMDB36556

Metabolite Identification

Common Name

Glycyrrhizaisoflavone B

Description

Glycyrrhizaisoflavone B belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton. Glycyrrhizaisoflavone B has been detected, but not quantified in, root vegetables. This could make glycyrrhizaisoflavone b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Glycyrrhizaisoflavone B.

Structure

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


  Mrv0541 05061309122D          

 27 30  0  0  0  0            999 V2000
   -1.5269   -3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966   -4.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
    2.1434   -3.7125    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    3.5724   -2.8875    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
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    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
    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
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
 11  4  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 18 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 11  1  0  0  0  0
 20 15  2  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21  5  1  0  0  0  0
 22 13  1  0  0  0  0
 23 15  1  0  0  0  0
 24 19  2  0  0  0  0
 25  3  1  0  0  0  0
 25 16  1  0  0  0  0
 26 10  1  0  0  0  0
 26 17  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  1  0  0  0  0
M  END

HMDB0036556
     RDKit          3D
Glycyrrhizaisoflavone B
 45 48  0  0  0  0  0  0  0  0999 V2000
   -5.2445   -2.9467   -0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2321   -2.0041   -0.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5118   -0.6505   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8223   -0.2223   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0854    1.1182   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3946    1.6144   -0.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0350    1.9789    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7268    1.5399    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478    2.3708    0.4004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879    2.0363    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615    0.7096    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2478    0.2955    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381   -0.8248    1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823   -1.1694    1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911   -2.2829    1.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655   -0.4139    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640    0.7031   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278    1.0462   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667    1.5113   -0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8257    1.1797   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -0.0138   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0462   -0.9425   -1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2799    0.4780    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2984   -0.7395    0.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527   -0.1986    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756   -1.4225   -0.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4668    0.1990   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9225   -2.6209   -1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7540   -3.9031   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8334   -3.1048    0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6525   -0.8954   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9305    1.6288    0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2245    3.0492    0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    2.7688    0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203   -1.4235    1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8110   -2.9209    2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9422    1.9294   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973    2.4007   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6121    1.7778   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5474   -0.3363   -1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369   -1.5987   -0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   -1.5600   -1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875    0.7249    1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0281   -0.2884    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7934    1.4234    0.6818 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
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 11 25  1  0
 25 26  2  0
 25 27  1  0
 27  3  1  0
 27  8  2  0
 18 12  1  0
 24 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
 10 34  1  0
 13 35  1  0
 15 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
M  END


  Mrv0541 05061309122D          

 27 30  0  0  0  0            999 V2000
   -1.5269   -3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966   -4.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
    2.1434   -3.7125    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    3.5724   -2.8875    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
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    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
    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
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
 11  4  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 18 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 11  1  0  0  0  0
 20 15  2  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21  5  1  0  0  0  0
 22 13  1  0  0  0  0
 23 15  1  0  0  0  0
 24 19  2  0  0  0  0
 25  3  1  0  0  0  0
 25 16  1  0  0  0  0
 26 10  1  0  0  0  0
 26 17  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036556

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2C(=O)C(=COC2=CC(O)=C1)C1=CC(O)=C2OC(C)(C)C=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O6/c1-21(2)5-4-11-6-12(7-15(23)20(11)27-21)14-10-26-17-9-13(22)8-16(25-3)18(17)19(14)24/h4-10,22-23H,1-3H3

> <INCHI_KEY>
SLQRKKBBWHNDFD-UHFFFAOYSA-N

> <FORMULA>
C21H18O6

> <MOLECULAR_WEIGHT>
366.364

> <EXACT_MASS>
366.110338308

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.32281335754757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-3-(8-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-5-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
3.473389847666666

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.107946630701925

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.542588044948338

> <JCHEM_PKA_STRONGEST_BASIC>
-4.557840180118571

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
100.55859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-3-(8-hydroxy-2,2-dimethylchromen-6-yl)-5-methoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036556
     RDKit          3D
Glycyrrhizaisoflavone B
 45 48  0  0  0  0  0  0  0  0999 V2000
   -5.2445   -2.9467   -0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2321   -2.0041   -0.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5118   -0.6505   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8223   -0.2223   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0854    1.1182   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3946    1.6144   -0.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0350    1.9789    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7268    1.5399    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478    2.3708    0.4004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879    2.0363    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615    0.7096    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2478    0.2955    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381   -0.8248    1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823   -1.1694    1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911   -2.2829    1.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655   -0.4139    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640    0.7031   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278    1.0462   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667    1.5113   -0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8257    1.1797   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -0.0138   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0462   -0.9425   -1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2799    0.4780    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2984   -0.7395    0.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527   -0.1986    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756   -1.4225   -0.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4668    0.1990   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9225   -2.6209   -1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7540   -3.9031   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8334   -3.1048    0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6525   -0.8954   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9305    1.6288    0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2245    3.0492    0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    2.7688    0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203   -1.4235    1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8110   -2.9209    2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9422    1.9294   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973    2.4007   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6121    1.7778   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5474   -0.3363   -1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369   -1.5987   -0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   -1.5600   -1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875    0.7249    1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0281   -0.2884    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7934    1.4234    0.6818 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
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 11 25  1  0
 25 26  2  0
 25 27  1  0
 27  3  1  0
 27  8  2  0
 18 12  1  0
 24 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
 10 34  1  0
 13 35  1  0
 15 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  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      -2.850  -6.663   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.860  -8.377   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -5.390   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       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   25                                                            
CONECT    4    5   11                                                       
CONECT    5    4   21                                                       
CONECT    6   11   12                                                       
CONECT    7   12   15                                                       
CONECT    8   13   16                                                       
CONECT    9   13   17                                                       
CONECT   10   14   26                                                       
CONECT   11    4    6   20                                                  
CONECT   12    6    7   14                                                  
CONECT   13    8    9   22                                                  
CONECT   14   10   12   19                                                  
CONECT   15    7   20   23                                                  
CONECT   16    8   18   25                                                  
CONECT   17    9   18   26                                                  
CONECT   18   16   17   19                                                  
CONECT   19   14   18   24                                                  
CONECT   20   11   15   27                                                  
CONECT   21    1    2    5   27                                             
CONECT   22   13                                                            
CONECT   23   15                                                            
CONECT   24   19                                                            
CONECT   25    3   16                                                       
CONECT   26   10   17                                                       
CONECT   27   20   21                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0036556
HETATM    1  C1  UNL     1      -5.245  -2.947  -0.798  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.232  -2.004  -0.518  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.512  -0.651  -0.321  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.822  -0.222  -0.403  1.00  0.00           C  
HETATM    5  C4  UNL     1      -6.085   1.118  -0.206  1.00  0.00           C  
HETATM    6  O2  UNL     1      -7.395   1.614  -0.275  1.00  0.00           O  
HETATM    7  C5  UNL     1      -5.035   1.979   0.064  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.727   1.540   0.144  1.00  0.00           C  
HETATM    9  O3  UNL     1      -2.748   2.371   0.400  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.488   2.036   0.492  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.161   0.710   0.305  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.248   0.295   0.400  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.638  -0.825   1.095  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.982  -1.169   1.152  1.00  0.00           C  
HETATM   15  O4  UNL     1       2.391  -2.283   1.841  1.00  0.00           O  
HETATM   16  C12 UNL     1       2.965  -0.414   0.525  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.564   0.703  -0.167  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.228   1.046  -0.224  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.567   1.511  -0.832  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.826   1.180  -0.772  1.00  0.00           C  
HETATM   21  C17 UNL     1       5.321  -0.014  -0.042  1.00  0.00           C  
HETATM   22  C18 UNL     1       6.046  -0.943  -1.017  1.00  0.00           C  
HETATM   23  C19 UNL     1       6.280   0.478   1.017  1.00  0.00           C  
HETATM   24  O5  UNL     1       4.298  -0.739   0.571  1.00  0.00           O  
HETATM   25  C20 UNL     1      -2.153  -0.199   0.033  1.00  0.00           C  
HETATM   26  O6  UNL     1      -1.876  -1.423  -0.142  1.00  0.00           O  
HETATM   27  C21 UNL     1      -3.467   0.199  -0.054  1.00  0.00           C  
HETATM   28  H1  UNL     1      -5.923  -2.621  -1.602  1.00  0.00           H  
HETATM   29  H2  UNL     1      -4.754  -3.903  -1.050  1.00  0.00           H  
HETATM   30  H3  UNL     1      -5.833  -3.105   0.129  1.00  0.00           H  
HETATM   31  H4  UNL     1      -6.653  -0.895  -0.615  1.00  0.00           H  
HETATM   32  H5  UNL     1      -7.931   1.629   0.581  1.00  0.00           H  
HETATM   33  H6  UNL     1      -5.225   3.049   0.224  1.00  0.00           H  
HETATM   34  H7  UNL     1      -0.706   2.769   0.708  1.00  0.00           H  
HETATM   35  H8  UNL     1      -0.120  -1.423   1.590  1.00  0.00           H  
HETATM   36  H9  UNL     1       1.811  -2.921   2.339  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.942   1.929  -0.775  1.00  0.00           H  
HETATM   38  H11 UNL     1       3.297   2.401  -1.389  1.00  0.00           H  
HETATM   39  H12 UNL     1       5.612   1.778  -1.270  1.00  0.00           H  
HETATM   40  H13 UNL     1       6.547  -0.336  -1.799  1.00  0.00           H  
HETATM   41  H14 UNL     1       6.737  -1.599  -0.467  1.00  0.00           H  
HETATM   42  H15 UNL     1       5.279  -1.560  -1.515  1.00  0.00           H  
HETATM   43  H16 UNL     1       5.688   0.725   1.924  1.00  0.00           H  
HETATM   44  H17 UNL     1       7.028  -0.288   1.299  1.00  0.00           H  
HETATM   45  H18 UNL     1       6.793   1.423   0.682  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   31
CONECT    5    6    7    7
CONECT    6   32
CONECT    7    8   33
CONECT    8    9   27   27
CONECT    9   10
CONECT   10   11   11   34
CONECT   11   12   25
CONECT   12   13   13   18
CONECT   13   14   35
CONECT   14   15   16   16
CONECT   15   36
CONECT   16   17   24
CONECT   17   18   18   19
CONECT   18   37
CONECT   19   20   20   38
CONECT   20   21   39
CONECT   21   22   23   24
CONECT   22   40   41   42
CONECT   23   43   44   45
CONECT   25   26   26   27
END

HMDB0036556
     RDKit          3D
Glycyrrhizaisoflavone B
 45 48  0  0  0  0  0  0  0  0999 V2000
   -5.2445   -2.9467   -0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2321   -2.0041   -0.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5118   -0.6505   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8223   -0.2223   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0854    1.1182   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3946    1.6144   -0.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0350    1.9789    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7268    1.5399    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478    2.3708    0.4004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879    2.0363    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615    0.7096    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2478    0.2955    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381   -0.8248    1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823   -1.1694    1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911   -2.2829    1.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655   -0.4139    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640    0.7031   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278    1.0462   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667    1.5113   -0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8257    1.1797   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -0.0138   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0462   -0.9425   -1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2799    0.4780    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2984   -0.7395    0.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527   -0.1986    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756   -1.4225   -0.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4668    0.1990   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9225   -2.6209   -1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7540   -3.9031   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8334   -3.1048    0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6525   -0.8954   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9305    1.6288    0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2245    3.0492    0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    2.7688    0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203   -1.4235    1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8110   -2.9209    2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9422    1.9294   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973    2.4007   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6121    1.7778   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5474   -0.3363   -1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369   -1.5987   -0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   -1.5600   -1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875    0.7249    1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0281   -0.2884    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7934    1.4234    0.6818 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
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 11 25  1  0
 25 26  2  0
 25 27  1  0
 27  3  1  0
 27  8  2  0
 18 12  1  0
 24 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
 10 34  1  0
 13 35  1  0
 15 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₁₈O₆

Average Molecular Weight

366.364

Monoisotopic Molecular Weight

366.110338308

IUPAC Name

7-hydroxy-3-(8-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-5-methoxy-4H-chromen-4-one

Traditional Name

7-hydroxy-3-(8-hydroxy-2,2-dimethylchromen-6-yl)-5-methoxychromen-4-one

CAS Registry Number

197304-07-7

SMILES

COC1=C2C(=O)C(=COC2=CC(O)=C1)C1=CC(O)=C2OC(C)(C)C=CC2=C1

InChI Identifier

InChI=1S/C21H18O6/c1-21(2)5-4-11-6-12(7-15(23)20(11)27-21)14-10-26-17-9-13(22)8-16(25-3)18(17)19(14)24/h4-10,22-23H,1-3H3

InChI Key

SLQRKKBBWHNDFD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Pyranoisoflavonoids

Direct Parent

Pyranoisoflavonoids

Alternative Parents

Substituents

Pyranoisoflavonoid
Isoflavone
Hydroxyisoflavonoid
2,2-dimethyl-1-benzopyran
Chromone
Benzopyran
1-benzopyran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous ester
Oxacycle
Ether
Organoheterocyclic compound
Organic oxide
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

Cellular substructure

Membrane (HMDB: HMDB0036556)
Cell membrane (HMDB: HMDB0036556)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036556)

Source

Exogenous

Exogenous (HMDB: HMDB0036556)

Food

Food (HMDB: HMDB0036556)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0036556)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036556)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	197 °C	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	0.0099 g/L	ALOGPS
logP	4.16	ALOGPS
logP	3.47	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	6.54	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	100.56 m³·mol⁻¹	ChemAxon
Polarizability	38.32 Å³	ChemAxon
Number of Rings	4	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]+	185.985	31661259
DarkChem	[M-H]-	189.435	31661259
DeepCCS	[M+H]+	185.027	30932474
DeepCCS	[M-H]-	182.669	30932474
DeepCCS	[M-2H]-	216.473	30932474
DeepCCS	[M+Na]+	191.666	30932474
AllCCS	[M+H]+	187.8	32859911
AllCCS	[M+H-H2O]+	184.6	32859911
AllCCS	[M+NH4]+	190.7	32859911
AllCCS	[M+Na]+	191.6	32859911
AllCCS	[M-H]-	188.8	32859911
AllCCS	[M+Na-2H]-	188.3	32859911
AllCCS	[M+HCOO]-	187.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glycyrrhizaisoflavone B	COC1=C2C(=O)C(=COC2=CC(O)=C1)C1=CC(O)=C2OC(C)(C)C=CC2=C1	4533.9	Standard polar	33892256
Glycyrrhizaisoflavone B	COC1=C2C(=O)C(=COC2=CC(O)=C1)C1=CC(O)=C2OC(C)(C)C=CC2=C1	3152.7	Standard non polar	33892256
Glycyrrhizaisoflavone B	COC1=C2C(=O)C(=COC2=CC(O)=C1)C1=CC(O)=C2OC(C)(C)C=CC2=C1	3496.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glycyrrhizaisoflavone B,1TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C(C1=CC(O)=C3OC(C)(C)C=CC3=C1)=CO2	3504.8	Semi standard non polar	33892256
Glycyrrhizaisoflavone B,1TMS,isomer #2	COC1=CC(O)=CC2=C1C(=O)C(C1=CC3=C(OC(C)(C)C=C3)C(O[Si](C)(C)C)=C1)=CO2	3424.4	Semi standard non polar	33892256
Glycyrrhizaisoflavone B,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C(C1=CC3=C(OC(C)(C)C=C3)C(O[Si](C)(C)C)=C1)=CO2	3304.7	Semi standard non polar	33892256
Glycyrrhizaisoflavone B,1TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(C1=CC(O)=C3OC(C)(C)C=CC3=C1)=CO2	3737.0	Semi standard non polar	33892256
Glycyrrhizaisoflavone B,1TBDMS,isomer #2	COC1=CC(O)=CC2=C1C(=O)C(C1=CC3=C(OC(C)(C)C=C3)C(O[Si](C)(C)C(C)(C)C)=C1)=CO2	3655.8	Semi standard non polar	33892256
Glycyrrhizaisoflavone B,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(C1=CC3=C(OC(C)(C)C=C3)C(O[Si](C)(C)C(C)(C)C)=C1)=CO2	3797.0	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 - Glycyrrhizaisoflavone B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udr-0209000000-befff2d399c320f9c776	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyrrhizaisoflavone B GC-MS (2 TMS) - 70eV, Positive	splash10-0072-1040900000-de24bae86fdc755f5141	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyrrhizaisoflavone B 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 - Glycyrrhizaisoflavone B 10V, Positive-QTOF	splash10-014i-0109000000-0e750853b0186a318904	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaisoflavone B 20V, Positive-QTOF	splash10-016r-0219000000-38ec1c8ef7443a33d063	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaisoflavone B 40V, Positive-QTOF	splash10-014i-6953000000-1f0a818027683c108c76	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaisoflavone B 10V, Negative-QTOF	splash10-014i-0009000000-77565c8eeaa2e8c8bfee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaisoflavone B 20V, Negative-QTOF	splash10-014i-0309000000-21dd8958aa3d9e0a7a2b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaisoflavone B 40V, Negative-QTOF	splash10-00ke-1978000000-540499f56625a2e94ad8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaisoflavone B 10V, Positive-QTOF	splash10-014i-0009000000-03a3accf9a7b5aac4f8c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaisoflavone B 20V, Positive-QTOF	splash10-014i-0009000000-bbe67799f927b785dc7f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaisoflavone B 40V, Positive-QTOF	splash10-052f-4049000000-9e988867bbb4cbe2e1d7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaisoflavone B 10V, Negative-QTOF	splash10-014i-0009000000-72365573e5c49658d9fe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaisoflavone B 20V, Negative-QTOF	splash10-014i-0009000000-daff2300084aef6352f4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrrhizaisoflavone B 40V, Negative-QTOF	splash10-006y-0069000000-846821ba3d377d63d8c1	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

FDB015459

KNApSAcK ID

Not Available

Chemspider ID

8722235

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10546844

PDB ID

Not Available

ChEBI ID

175696

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 Glycyrrhizaisoflavone B (HMDB0036556)

MOL for HMDB0036556 (Glycyrrhizaisoflavone B)

3D MOL for HMDB0036556 (Glycyrrhizaisoflavone B)

3D SDF for HMDB0036556 (Glycyrrhizaisoflavone B)

3D-SDF for HMDB0036556 (Glycyrrhizaisoflavone B)

PDB for HMDB0036556 (Glycyrrhizaisoflavone B)

3D PDB for HMDB0036556 (Glycyrrhizaisoflavone B)

SMILES for HMDB0036556 (Glycyrrhizaisoflavone B)

INCHI for HMDB0036556 (Glycyrrhizaisoflavone B)

Structure for HMDB0036556 (Glycyrrhizaisoflavone B)

3D Structure for HMDB0036556 (Glycyrrhizaisoflavone B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra