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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:30:23 UTC

Update Date

2022-03-07 02:54:32 UTC

HMDB ID

HMDB0035499

Secondary Accession Numbers

HMDB35499

Metabolite Identification

Common Name

Isoxanthohumol B

Description

Isoxanthohumol B belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position. Isoxanthohumol B has been detected, but not quantified in, a few different foods, such as alcoholic beverages, breakfast cereal, and cereals and cereal products. This could make isoxanthohumol b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isoxanthohumol B.

Structure

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


  Mrv0541 05061308312D          

 27 29  0  0  0  0            999 V2000
    5.0993    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
   -1.4289    0.0000    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
   -2.8579    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
    0.0000    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
   -1.4289    0.8250    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
    0.7145    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
    1.4289    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
    1.4289    0.8250    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
    2.1434    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
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    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
    2.1434    2.0625    0.0000 O   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
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  2  0  0  0  0
 17 10  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 11  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  2  0  0  0  0
 24 15  1  0  0  0  0
 25 20  1  0  0  0  0
 26  3  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 27 21  1  0  0  0  0
M  END

HMDB0035499
     RDKit          3D
Isoxanthohumol B
 49 51  0  0  0  0  0  0  0  0999 V2000
   -1.3933   -4.7190   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5545   -3.6082   -0.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899   -2.2990   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215   -2.0029   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034   -0.7056   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082    0.3362   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5350    0.0624   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121    1.1513   -0.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688   -1.2343   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127   -1.5908   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284   -2.8398   -0.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018   -0.6330   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696   -1.0550   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671   -0.1219    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6216    1.2230    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7112    2.0833    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9701    1.5293    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1127    2.3165    0.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602    0.1565    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   -0.6354    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3508    1.7601   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012    2.2389    1.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7931    1.8392   -0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6475    0.7875    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0816    1.0259   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5543    0.8620    1.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854   -0.4687   -0.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0018   -4.5988   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0131   -4.8864    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325   -5.6107   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196   -2.8457   -0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419    2.0975   -0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443    0.4164   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343   -2.1188   -0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    1.7115    0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5864    3.1634    0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0767    3.3135    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1728   -0.2636    0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1925   -1.7151    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784    2.3762   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7947    3.1721    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373    1.5842   -1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2488    2.8160   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7829    0.2997    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3401    2.0766   -0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0679    0.9317   -1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7469    0.1645    1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5459    0.5900    2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3190    1.8676    1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
  6 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
  9  3  1  0
 20 14  1  0
 27  5  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  8 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 23 43  1  0
 25 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
 26 49  1  0
M  END


  Mrv0541 05061308312D          

 27 29  0  0  0  0            999 V2000
    5.0993    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
   -1.4289    0.0000    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
   -2.8579    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
    0.0000    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
   -1.4289    0.8250    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
    0.7145    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
    1.4289    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
    1.4289    0.8250    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
    2.1434    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
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    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
    2.1434    2.0625    0.0000 O   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
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  2  0  0  0  0
 17 10  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 11  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  2  0  0  0  0
 24 15  1  0  0  0  0
 25 20  1  0  0  0  0
 26  3  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035499

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C(O)CC(C)(C)O2)C(O)=C1C(=O)\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O6/c1-21(2)11-15(24)19-17(27-21)10-16(26-3)18(20(19)25)14(23)9-6-12-4-7-13(22)8-5-12/h4-10,15,22,24-25H,11H2,1-3H3/b9-6+

> <INCHI_KEY>
JMHUVLCRYBTWKZ-RMKNXTFCSA-N

> <FORMULA>
C21H22O6

> <MOLECULAR_WEIGHT>
370.3958

> <EXACT_MASS>
370.141638436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.531559493983394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-(4,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
3.495855925666666

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.163068529638275

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.441530666205885

> <JCHEM_PKA_STRONGEST_BASIC>
-3.322445589356036

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
102.20469999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-(4,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035499
     RDKit          3D
Isoxanthohumol B
 49 51  0  0  0  0  0  0  0  0999 V2000
   -1.3933   -4.7190   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5545   -3.6082   -0.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899   -2.2990   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215   -2.0029   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034   -0.7056   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082    0.3362   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5350    0.0624   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121    1.1513   -0.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688   -1.2343   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127   -1.5908   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284   -2.8398   -0.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018   -0.6330   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696   -1.0550   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671   -0.1219    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6216    1.2230    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7112    2.0833    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9701    1.5293    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1127    2.3165    0.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602    0.1565    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   -0.6354    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3508    1.7601   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012    2.2389    1.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7931    1.8392   -0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6475    0.7875    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0816    1.0259   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5543    0.8620    1.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854   -0.4687   -0.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0018   -4.5988   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0131   -4.8864    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325   -5.6107   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196   -2.8457   -0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419    2.0975   -0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443    0.4164   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343   -2.1188   -0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    1.7115    0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5864    3.1634    0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0767    3.3135    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1728   -0.2636    0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1925   -1.7151    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784    2.3762   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7947    3.1721    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373    1.5842   -1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2488    2.8160   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7829    0.2997    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3401    2.0766   -0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0679    0.9317   -1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7469    0.1645    1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5459    0.5900    2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3190    1.8676    1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
  6 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
  9  3  1  0
 20 14  1  0
 27  5  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  8 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 23 43  1  0
 25 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
 26 49  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.519   0.267   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.529  -1.447   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   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      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   26                                                            
CONECT    4    7   12                                                       
CONECT    5    8   12                                                       
CONECT    6    9   12                                                       
CONECT    7    4   13                                                       
CONECT    8    5   13                                                       
CONECT    9    6   14                                                       
CONECT   10   16   17                                                       
CONECT   11   15   21                                                       
CONECT   12    4    5    6                                                  
CONECT   13    7    8   22                                                  
CONECT   14    9   18   23                                                  
CONECT   15   11   19   24                                                  
CONECT   16   10   18   26                                                  
CONECT   17   10   19   27                                                  
CONECT   18   14   16   20                                                  
CONECT   19   15   17   20                                                  
CONECT   20   18   19   25                                                  
CONECT   21    1    2   11   27                                             
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   15                                                            
CONECT   25   20                                                            
CONECT   26    3   16                                                       
CONECT   27   17   21                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0035499
HETATM    1  C1  UNL     1      -1.393  -4.719  -0.441  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.554  -3.608  -0.354  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.990  -2.299  -0.321  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.322  -2.003  -0.374  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.803  -0.706  -0.344  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.908   0.336  -0.257  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.535   0.062  -0.200  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.312   1.151  -0.113  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.069  -1.234  -0.231  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.313  -1.591  -0.177  1.00  0.00           C  
HETATM   11  O3  UNL     1       1.628  -2.840  -0.213  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.402  -0.633  -0.083  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.670  -1.055  -0.038  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.767  -0.122   0.055  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.622   1.223   0.104  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.711   2.083   0.193  1.00  0.00           C  
HETATM   17  C14 UNL     1       6.970   1.529   0.233  1.00  0.00           C  
HETATM   18  O4  UNL     1       8.113   2.316   0.322  1.00  0.00           O  
HETATM   19  C15 UNL     1       7.160   0.156   0.185  1.00  0.00           C  
HETATM   20  C16 UNL     1       6.062  -0.635   0.098  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.351   1.760  -0.219  1.00  0.00           C  
HETATM   22  O5  UNL     1      -2.101   2.239   1.051  1.00  0.00           O  
HETATM   23  C18 UNL     1      -3.793   1.839  -0.615  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.647   0.788   0.073  1.00  0.00           C  
HETATM   25  C20 UNL     1      -6.082   1.026  -0.412  1.00  0.00           C  
HETATM   26  C21 UNL     1      -4.554   0.862   1.567  1.00  0.00           C  
HETATM   27  O6  UNL     1      -4.185  -0.469  -0.403  1.00  0.00           O  
HETATM   28  H1  UNL     1      -2.002  -4.599  -1.375  1.00  0.00           H  
HETATM   29  H2  UNL     1      -2.013  -4.886   0.451  1.00  0.00           H  
HETATM   30  H3  UNL     1      -0.733  -5.611  -0.641  1.00  0.00           H  
HETATM   31  H4  UNL     1      -3.020  -2.846  -0.444  1.00  0.00           H  
HETATM   32  H5  UNL     1       0.042   2.098  -0.087  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.244   0.416  -0.048  1.00  0.00           H  
HETATM   34  H7  UNL     1       3.834  -2.119  -0.074  1.00  0.00           H  
HETATM   35  H8  UNL     1       3.639   1.711   0.075  1.00  0.00           H  
HETATM   36  H9  UNL     1       5.586   3.163   0.232  1.00  0.00           H  
HETATM   37  H10 UNL     1       8.077   3.313   0.362  1.00  0.00           H  
HETATM   38  H11 UNL     1       8.173  -0.264   0.218  1.00  0.00           H  
HETATM   39  H12 UNL     1       6.192  -1.715   0.060  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.778   2.376  -0.962  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.795   3.172   1.055  1.00  0.00           H  
HETATM   42  H15 UNL     1      -3.837   1.584  -1.714  1.00  0.00           H  
HETATM   43  H16 UNL     1      -4.249   2.816  -0.457  1.00  0.00           H  
HETATM   44  H17 UNL     1      -6.783   0.300   0.014  1.00  0.00           H  
HETATM   45  H18 UNL     1      -6.340   2.077  -0.166  1.00  0.00           H  
HETATM   46  H19 UNL     1      -6.068   0.932  -1.512  1.00  0.00           H  
HETATM   47  H20 UNL     1      -3.747   0.164   1.892  1.00  0.00           H  
HETATM   48  H21 UNL     1      -5.546   0.590   2.002  1.00  0.00           H  
HETATM   49  H22 UNL     1      -4.319   1.868   1.955  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   31
CONECT    5    6    6   27
CONECT    6    7   21
CONECT    7    8    9    9
CONECT    8   32
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   13   33
CONECT   13   14   34
CONECT   14   15   15   20
CONECT   15   16   35
CONECT   16   17   17   36
CONECT   17   18   19
CONECT   18   37
CONECT   19   20   20   38
CONECT   20   39
CONECT   21   22   23   40
CONECT   22   41
CONECT   23   24   42   43
CONECT   24   25   26   27
CONECT   25   44   45   46
CONECT   26   47   48   49
END

HMDB0035499
     RDKit          3D
Isoxanthohumol B
 49 51  0  0  0  0  0  0  0  0999 V2000
   -1.3933   -4.7190   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5545   -3.6082   -0.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899   -2.2990   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215   -2.0029   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034   -0.7056   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082    0.3362   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5350    0.0624   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121    1.1513   -0.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688   -1.2343   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127   -1.5908   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284   -2.8398   -0.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018   -0.6330   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696   -1.0550   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671   -0.1219    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6216    1.2230    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7112    2.0833    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9701    1.5293    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1127    2.3165    0.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602    0.1565    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   -0.6354    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3508    1.7601   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012    2.2389    1.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7931    1.8392   -0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6475    0.7875    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0816    1.0259   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5543    0.8620    1.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854   -0.4687   -0.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0018   -4.5988   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0131   -4.8864    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325   -5.6107   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196   -2.8457   -0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419    2.0975   -0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443    0.4164   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343   -2.1188   -0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    1.7115    0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5864    3.1634    0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0767    3.3135    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1728   -0.2636    0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1925   -1.7151    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784    2.3762   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7947    3.1721    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373    1.5842   -1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2488    2.8160   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7829    0.2997    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3401    2.0766   -0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0679    0.9317   -1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7469    0.1645    1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5459    0.5900    2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3190    1.8676    1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
  6 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
  9  3  1  0
 20 14  1  0
 27  5  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  8 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 23 43  1  0
 25 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
 26 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isodehydrocloxanthohumol hydrate	HMDB

Chemical Formula

C₂₁H₂₂O₆

Average Molecular Weight

370.3958

Monoisotopic Molecular Weight

370.141638436

IUPAC Name

(2E)-1-(4,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one

Traditional Name

(2E)-1-(4,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C(O)CC(C)(C)O2)C(O)=C1C(=O)\C=C\C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C21H22O6/c1-21(2)11-15(24)19-17(27-21)10-16(26-3)18(20(19)25)14(23)9-6-12-4-7-13(22)8-5-12/h4-10,15,22,24-25H,11H2,1-3H3/b9-6+

InChI Key

JMHUVLCRYBTWKZ-RMKNXTFCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

2'-Hydroxychalcones

Alternative Parents

Substituents

2'-hydroxychalcone
Hydroxycinnamic acid or derivatives
2,2-dimethyl-1-benzopyran
Chromane
Benzopyran
1-benzopyran
Anisole
Styrene
Aryl ketone
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Alpha,beta-unsaturated ketone
Acryloyl-group
Enone
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0035499)

Cellular substructure

Membrane (HMDB: HMDB0035499)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035499)

Source

Exogenous

Food

Food (HMDB: HMDB0035499)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Plant (HMDB: HMDB0035499)
Poaceae (HMDB: HMDB0035499)

Not Available

Nutrient (HMDB: HMDB0035499)

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	0.02 g/L	ALOGPS
logP	2.74	ALOGPS
logP	3.5	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	8.44	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	102.2 m³·mol⁻¹	ChemAxon
Polarizability	39.53 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
DeepCCS	[M+H]+	191.043	30932474
DeepCCS	[M-H]-	188.685	30932474
DeepCCS	[M-2H]-	222.13	30932474
DeepCCS	[M+Na]+	197.359	30932474
AllCCS	[M+H]+	191.5	32859911
AllCCS	[M+H-H2O]+	188.4	32859911
AllCCS	[M+NH4]+	194.3	32859911
AllCCS	[M+Na]+	195.1	32859911
AllCCS	[M-H]-	191.8	32859911
AllCCS	[M+Na-2H]-	192.0	32859911
AllCCS	[M+HCOO]-	192.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoxanthohumol B	COC1=CC2=C(C(O)CC(C)(C)O2)C(O)=C1C(=O)\C=C\C1=CC=C(O)C=C1	4583.8	Standard polar	33892256
Isoxanthohumol B	COC1=CC2=C(C(O)CC(C)(C)O2)C(O)=C1C(=O)\C=C\C1=CC=C(O)C=C1	3216.8	Standard non polar	33892256
Isoxanthohumol B	COC1=CC2=C(C(O)CC(C)(C)O2)C(O)=C1C(=O)\C=C\C1=CC=C(O)C=C1	3574.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isoxanthohumol B,1TMS,isomer #1	COC1=CC2=C(C(O)=C1C(=O)/C=C/C1=CC=C(O)C=C1)C(O[Si](C)(C)C)CC(C)(C)O2	3200.5	Semi standard non polar	33892256
Isoxanthohumol B,1TMS,isomer #2	COC1=CC2=C(C(O[Si](C)(C)C)=C1C(=O)/C=C/C1=CC=C(O)C=C1)C(O)CC(C)(C)O2	3284.3	Semi standard non polar	33892256
Isoxanthohumol B,1TMS,isomer #3	COC1=CC2=C(C(O)=C1C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)C(O)CC(C)(C)O2	3331.1	Semi standard non polar	33892256
Isoxanthohumol B,2TMS,isomer #1	COC1=CC2=C(C(O[Si](C)(C)C)=C1C(=O)/C=C/C1=CC=C(O)C=C1)C(O[Si](C)(C)C)CC(C)(C)O2	3152.7	Semi standard non polar	33892256
Isoxanthohumol B,2TMS,isomer #2	COC1=CC2=C(C(O)=C1C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)C(O[Si](C)(C)C)CC(C)(C)O2	3186.5	Semi standard non polar	33892256
Isoxanthohumol B,2TMS,isomer #3	COC1=CC2=C(C(O[Si](C)(C)C)=C1C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)C(O)CC(C)(C)O2	3260.3	Semi standard non polar	33892256
Isoxanthohumol B,3TMS,isomer #1	COC1=CC2=C(C(O[Si](C)(C)C)=C1C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)C(O[Si](C)(C)C)CC(C)(C)O2	3175.7	Semi standard non polar	33892256
Isoxanthohumol B,1TBDMS,isomer #1	COC1=CC2=C(C(O)=C1C(=O)/C=C/C1=CC=C(O)C=C1)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)O2	3467.5	Semi standard non polar	33892256
Isoxanthohumol B,1TBDMS,isomer #2	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1C(=O)/C=C/C1=CC=C(O)C=C1)C(O)CC(C)(C)O2	3536.8	Semi standard non polar	33892256
Isoxanthohumol B,1TBDMS,isomer #3	COC1=CC2=C(C(O)=C1C(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(O)CC(C)(C)O2	3583.6	Semi standard non polar	33892256
Isoxanthohumol B,2TBDMS,isomer #1	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1C(=O)/C=C/C1=CC=C(O)C=C1)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)O2	3641.5	Semi standard non polar	33892256
Isoxanthohumol B,2TBDMS,isomer #2	COC1=CC2=C(C(O)=C1C(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)O2	3737.8	Semi standard non polar	33892256
Isoxanthohumol B,2TBDMS,isomer #3	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1C(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(O)CC(C)(C)O2	3776.9	Semi standard non polar	33892256
Isoxanthohumol B,3TBDMS,isomer #1	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1C(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)O2	3921.3	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 - Isoxanthohumol B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zfv-0219000000-5cf00335c85271f1925e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoxanthohumol B GC-MS (3 TMS) - 70eV, Positive	splash10-00di-1040290000-1b69681362f16a15f224	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoxanthohumol 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 - Isoxanthohumol B 10V, Positive-QTOF	splash10-0uk9-1019000000-c5520c0c3e0789c77fef	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoxanthohumol B 20V, Positive-QTOF	splash10-0udj-1469000000-aca12a9ae399647592be	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoxanthohumol B 40V, Positive-QTOF	splash10-0a4i-9422000000-18d04e5023f58b78d446	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoxanthohumol B 10V, Negative-QTOF	splash10-014i-0039000000-a2c259be73346d589806	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoxanthohumol B 20V, Negative-QTOF	splash10-066r-1595000000-2af56557236047bc01a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoxanthohumol B 40V, Negative-QTOF	splash10-0ab9-8890000000-8a410549605b02352c08	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoxanthohumol B 10V, Negative-QTOF	splash10-014i-0029000000-e248d6cda211c23a77f5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoxanthohumol B 20V, Negative-QTOF	splash10-02ti-0049000000-161b11f971ea8e028e8a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoxanthohumol B 40V, Negative-QTOF	splash10-014i-4914000000-3f452d82860a74bb1f5e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoxanthohumol B 10V, Positive-QTOF	splash10-0uk9-0009000000-f3df01995958fcb34804	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoxanthohumol B 20V, Positive-QTOF	splash10-0uea-0292000000-1165f6567a8eb9555a93	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoxanthohumol B 40V, Positive-QTOF	splash10-00kr-2596000000-339fdbe58b77f660162e	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

FDB014186

KNApSAcK ID

Not Available

Chemspider ID

35013938

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25244459

PDB ID

Not Available

ChEBI ID

175761

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 Isoxanthohumol B (HMDB0035499)

MOL for HMDB0035499 (Isoxanthohumol B)

3D MOL for HMDB0035499 (Isoxanthohumol B)

3D SDF for HMDB0035499 (Isoxanthohumol B)

3D-SDF for HMDB0035499 (Isoxanthohumol B)

PDB for HMDB0035499 (Isoxanthohumol B)

3D PDB for HMDB0035499 (Isoxanthohumol B)

SMILES for HMDB0035499 (Isoxanthohumol B)

INCHI for HMDB0035499 (Isoxanthohumol B)

Structure for HMDB0035499 (Isoxanthohumol B)

3D Structure for HMDB0035499 (Isoxanthohumol B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra