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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:36 UTC

Update Date

2022-03-07 02:52:28 UTC

HMDB ID

HMDB0030234

Secondary Accession Numbers

HMDB30234

Metabolite Identification

Common Name

Xanthohumol C

Description

Xanthohumol C 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. Thus, xanthohumol C is considered to be a flavonoid. Based on a literature review very few articles have been published on Xanthohumol C.

Structure

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


  Mrv0541 05061305062D          

 26 28  0  0  0  0            999 V2000
   -0.0980   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    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
    1.4289   -1.6500    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    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   -1.6500    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
    3.5724   -0.4125    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
 11 10  2  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16  9  1  0  0  0  0
 17 12  2  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 15  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 14  1  0  0  0  0
 23 16  2  0  0  0  0
 24 20  1  0  0  0  0
 25  3  1  0  0  0  0
 25 18  1  0  0  0  0
 26 17  1  0  0  0  0
 26 21  1  0  0  0  0
M  END

HMDB0030234
     RDKit          3D
Xanthohumol C
 46 48  0  0  0  0  0  0  0  0999 V2000
   -1.7637    2.5026    3.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515    1.9558    2.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702    1.3113    1.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    1.2241    1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9635    0.6107    0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654    0.0492   -0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6924    0.1219   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802   -0.4567   -1.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411    0.7415    0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519    0.8213    1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.4362    2.2982 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851    0.3205    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5199    0.4780    0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7108    0.0052    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9806    0.2233    0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363   -0.1971    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0908   -0.8801   -0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2799   -1.3088   -1.5842 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8657   -1.1117   -1.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6778   -0.6772   -0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5551   -0.6074   -1.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731   -0.6552   -2.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8665   -0.0601   -1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6704    1.0266   -1.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8327   -1.1358   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3109    0.5490   -0.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463    3.2218    3.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067    1.7195    4.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805    2.9474    4.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138    1.6698    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395   -0.9246   -2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773   -0.2004   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    1.0134    1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0341    0.7569    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0900    0.0145    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -2.2308   -1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147   -1.6478   -2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497   -0.8970   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042   -1.0687   -2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1980   -1.1433   -2.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3980    0.5859   -2.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9221    1.6748   -2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1495    1.6274   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3386   -1.6509   -1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171   -1.8129   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5605   -0.6296    0.0307 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  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  9  3  1  0
 20 14  1  0
 26  5  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  8 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 24 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
 25 45  1  0
 25 46  1  0
M  END


  Mrv0541 05061305062D          

 26 28  0  0  0  0            999 V2000
   -0.0980   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    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
    1.4289   -1.6500    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    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   -1.6500    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
    3.5724   -0.4125    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
 11 10  2  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16  9  1  0  0  0  0
 17 12  2  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 15  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 14  1  0  0  0  0
 23 16  2  0  0  0  0
 24 20  1  0  0  0  0
 25  3  1  0  0  0  0
 25 18  1  0  0  0  0
 26 17  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030234

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C2C=CC(C)(C)OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O5/c1-21(2)11-10-15-17(26-21)12-18(25-3)19(20(15)24)16(23)9-6-13-4-7-14(22)8-5-13/h4-12,22,24H,1-3H3/b9-6+

> <INCHI_KEY>
CVMUWVCGBFJJFI-RMKNXTFCSA-N

> <FORMULA>
C21H20O5

> <MOLECULAR_WEIGHT>
352.3805

> <EXACT_MASS>
352.13107375

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.275066855675476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
4.676146801999999

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.081363751039957

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.039284295651852

> <JCHEM_PKA_STRONGEST_BASIC>
-4.611368988392327

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
101.69539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xanthohumol C

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030234
     RDKit          3D
Xanthohumol C
 46 48  0  0  0  0  0  0  0  0999 V2000
   -1.7637    2.5026    3.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515    1.9558    2.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702    1.3113    1.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    1.2241    1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9635    0.6107    0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654    0.0492   -0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6924    0.1219   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802   -0.4567   -1.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411    0.7415    0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519    0.8213    1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.4362    2.2982 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851    0.3205    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5199    0.4780    0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7108    0.0052    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9806    0.2233    0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363   -0.1971    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0908   -0.8801   -0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2799   -1.3088   -1.5842 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8657   -1.1117   -1.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6778   -0.6772   -0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5551   -0.6074   -1.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731   -0.6552   -2.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8665   -0.0601   -1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6704    1.0266   -1.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8327   -1.1358   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3109    0.5490   -0.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463    3.2218    3.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067    1.7195    4.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805    2.9474    4.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138    1.6698    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395   -0.9246   -2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773   -0.2004   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    1.0134    1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0341    0.7569    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0900    0.0145    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -2.2308   -1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147   -1.6478   -2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497   -0.8970   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042   -1.0687   -2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1980   -1.1433   -2.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3980    0.5859   -2.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9221    1.6748   -2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1495    1.6274   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3386   -1.6509   -1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171   -1.8129   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5605   -0.6296    0.0307 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  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  9  3  1  0
 20 14  1  0
 26  5  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  8 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 24 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
 25 45  1  0
 25 46  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      -0.183  -1.037   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.807   0.677   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337   0.000   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       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.004   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   25                                                            
CONECT    4    7   13                                                       
CONECT    5    8   13                                                       
CONECT    6    9   13                                                       
CONECT    7    4   14                                                       
CONECT    8    5   14                                                       
CONECT    9    6   16                                                       
CONECT   10   11   15                                                       
CONECT   11   10   21                                                       
CONECT   12   17   18                                                       
CONECT   13    4    5    6                                                  
CONECT   14    7    8   22                                                  
CONECT   15   10   17   20                                                  
CONECT   16    9   19   23                                                  
CONECT   17   12   15   26                                                  
CONECT   18   12   19   25                                                  
CONECT   19   16   18   20                                                  
CONECT   20   15   19   24                                                  
CONECT   21    1    2   11   26                                             
CONECT   22   14                                                            
CONECT   23   16                                                            
CONECT   24   20                                                            
CONECT   25    3   18                                                       
CONECT   26   17   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0030234
HETATM    1  C1  UNL     1      -1.764   2.503   3.736  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.751   1.956   2.917  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.170   1.311   1.738  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.501   1.224   1.411  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.964   0.611   0.281  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.065   0.049  -0.579  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.692   0.122  -0.272  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.180  -0.457  -1.165  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.241   0.741   0.868  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.152   0.821   1.190  1.00  0.00           C  
HETATM   11  O3  UNL     1       1.429   1.436   2.298  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.285   0.320   0.466  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.520   0.478   0.904  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.711   0.005   0.236  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.981   0.223   0.784  1.00  0.00           C  
HETATM   16  C13 UNL     1       7.136  -0.197   0.203  1.00  0.00           C  
HETATM   17  C14 UNL     1       7.091  -0.880  -0.993  1.00  0.00           C  
HETATM   18  O4  UNL     1       8.280  -1.309  -1.584  1.00  0.00           O  
HETATM   19  C15 UNL     1       5.866  -1.112  -1.559  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.678  -0.677  -0.958  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.555  -0.607  -1.788  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.873  -0.655  -2.045  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.867  -0.060  -1.138  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.670   1.027  -1.864  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.833  -1.136  -0.625  1.00  0.00           C  
HETATM   26  O5  UNL     1      -4.311   0.549  -0.003  1.00  0.00           O  
HETATM   27  H1  UNL     1      -2.346   3.222   3.109  1.00  0.00           H  
HETATM   28  H2  UNL     1      -2.507   1.719   4.048  1.00  0.00           H  
HETATM   29  H3  UNL     1      -1.380   2.947   4.657  1.00  0.00           H  
HETATM   30  H4  UNL     1      -3.214   1.670   2.094  1.00  0.00           H  
HETATM   31  H5  UNL     1      -0.039  -0.925  -2.010  1.00  0.00           H  
HETATM   32  H6  UNL     1       2.177  -0.200  -0.456  1.00  0.00           H  
HETATM   33  H7  UNL     1       3.641   1.013   1.853  1.00  0.00           H  
HETATM   34  H8  UNL     1       6.034   0.757   1.721  1.00  0.00           H  
HETATM   35  H9  UNL     1       8.090   0.015   0.698  1.00  0.00           H  
HETATM   36  H10 UNL     1       8.618  -2.231  -1.335  1.00  0.00           H  
HETATM   37  H11 UNL     1       5.815  -1.648  -2.500  1.00  0.00           H  
HETATM   38  H12 UNL     1       3.750  -0.897  -1.463  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.904  -1.069  -2.506  1.00  0.00           H  
HETATM   40  H14 UNL     1      -4.198  -1.143  -2.938  1.00  0.00           H  
HETATM   41  H15 UNL     1      -6.398   0.586  -2.570  1.00  0.00           H  
HETATM   42  H16 UNL     1      -4.922   1.675  -2.360  1.00  0.00           H  
HETATM   43  H17 UNL     1      -6.150   1.627  -1.067  1.00  0.00           H  
HETATM   44  H18 UNL     1      -6.339  -1.651  -1.462  1.00  0.00           H  
HETATM   45  H19 UNL     1      -5.217  -1.813  -0.003  1.00  0.00           H  
HETATM   46  H20 UNL     1      -6.560  -0.630   0.031  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   30
CONECT    5    6    6   26
CONECT    6    7   21
CONECT    7    8    9    9
CONECT    8   31
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   13   32
CONECT   13   14   33
CONECT   14   15   15   20
CONECT   15   16   34
CONECT   16   17   17   35
CONECT   17   18   19
CONECT   18   36
CONECT   19   20   20   37
CONECT   20   38
CONECT   21   22   22   39
CONECT   22   23   40
CONECT   23   24   25   26
CONECT   24   41   42   43
CONECT   25   44   45   46
END

HMDB0030234
     RDKit          3D
Xanthohumol C
 46 48  0  0  0  0  0  0  0  0999 V2000
   -1.7637    2.5026    3.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515    1.9558    2.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702    1.3113    1.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    1.2241    1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9635    0.6107    0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654    0.0492   -0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6924    0.1219   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802   -0.4567   -1.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411    0.7415    0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519    0.8213    1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.4362    2.2982 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851    0.3205    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5199    0.4780    0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7108    0.0052    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9806    0.2233    0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363   -0.1971    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0908   -0.8801   -0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2799   -1.3088   -1.5842 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8657   -1.1117   -1.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6778   -0.6772   -0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5551   -0.6074   -1.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731   -0.6552   -2.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8665   -0.0601   -1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6704    1.0266   -1.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8327   -1.1358   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3109    0.5490   -0.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463    3.2218    3.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067    1.7195    4.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805    2.9474    4.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138    1.6698    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395   -0.9246   -2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773   -0.2004   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    1.0134    1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0341    0.7569    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0900    0.0145    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -2.2308   -1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147   -1.6478   -2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497   -0.8970   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042   -1.0687   -2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1980   -1.1433   -2.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3980    0.5859   -2.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9221    1.6748   -2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1495    1.6274   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3386   -1.6509   -1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171   -1.8129   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5605   -0.6296    0.0307 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  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  9  3  1  0
 20 14  1  0
 26  5  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  8 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 24 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
 25 45  1  0
 25 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dehydrocycloxanthohumol	HMDB
5''-Hydroxy-6'',6''-dimethyldihydropyrano(2'',3''-b)-4,4'-dihydroxy-6'-methoxychalcone	HMDB

Chemical Formula

C₂₁H₂₀O₅

Average Molecular Weight

352.3805

Monoisotopic Molecular Weight

352.13107375

IUPAC Name

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

Traditional Name

xanthohumol C

CAS Registry Number

189299-05-6

SMILES

COC1=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C2C=CC(C)(C)OC2=C1

InChI Identifier

InChI=1S/C21H20O5/c1-21(2)11-10-15-17(26-21)12-18(25-3)19(20(15)24)16(23)9-6-13-4-7-14(22)8-5-13/h4-12,22,24H,1-3H3/b9-6+

InChI Key

CVMUWVCGBFJJFI-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
Benzopyran
1-benzopyran
Anisole
Styrene
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Acryloyl-group
Enone
Vinylogous acid
Alpha,beta-unsaturated ketone
Ketone
Organoheterocyclic compound
Ether
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120297 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030234)
Cell membrane (HMDB: HMDB0030234)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030234)

Source

Endogenous

Endogenous (HMDB: HMDB0030234)

Plant

Plant (HMDB: HMDB0030234)
Poaceae (HMDB: HMDB0030234)

Exogenous

Food

Food (HMDB: HMDB0030234)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Exogenous (HMDB: HMDB0030234)

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	0.8 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0084 g/L	ALOGPS
logP	4.17	ALOGPS
logP	4.68	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	8.04	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	101.7 m³·mol⁻¹	ChemAxon
Polarizability	38.28 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]+	187.725	30932474
DeepCCS	[M-H]-	185.367	30932474
DeepCCS	[M-2H]-	219.126	30932474
DeepCCS	[M+Na]+	194.354	30932474
AllCCS	[M+H]+	187.0	32859911
AllCCS	[M+H-H2O]+	183.7	32859911
AllCCS	[M+NH4]+	190.1	32859911
AllCCS	[M+Na]+	191.0	32859911
AllCCS	[M-H]-	186.3	32859911
AllCCS	[M+Na-2H]-	186.1	32859911
AllCCS	[M+HCOO]-	186.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.63 minutes	32390414
Predicted by Siyang on May 30, 2022	14.7052 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.97 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2846.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	272.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	193.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	181.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	755.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	677.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	123.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1462.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	510.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1304.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	509.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	459.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	312.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	312.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Xanthohumol C	COC1=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C2C=CC(C)(C)OC2=C1	4393.3	Standard polar	33892256
Xanthohumol C	COC1=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C2C=CC(C)(C)OC2=C1	3062.3	Standard non polar	33892256
Xanthohumol C	COC1=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C2C=CC(C)(C)OC2=C1	3381.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Xanthohumol C,1TMS,isomer #1	COC1=CC2=C(C=CC(C)(C)O2)C(O)=C1C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1	3118.5	Semi standard non polar	33892256
Xanthohumol C,1TMS,isomer #2	COC1=CC2=C(C=CC(C)(C)O2)C(O[Si](C)(C)C)=C1C(=O)/C=C/C1=CC=C(O)C=C1	3134.0	Semi standard non polar	33892256
Xanthohumol C,2TMS,isomer #1	COC1=CC2=C(C=CC(C)(C)O2)C(O[Si](C)(C)C)=C1C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1	3141.5	Semi standard non polar	33892256
Xanthohumol C,1TBDMS,isomer #1	COC1=CC2=C(C=CC(C)(C)O2)C(O)=C1C(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3429.9	Semi standard non polar	33892256
Xanthohumol C,1TBDMS,isomer #2	COC1=CC2=C(C=CC(C)(C)O2)C(O[Si](C)(C)C(C)(C)C)=C1C(=O)/C=C/C1=CC=C(O)C=C1	3407.2	Semi standard non polar	33892256
Xanthohumol C,2TBDMS,isomer #1	COC1=CC2=C(C=CC(C)(C)O2)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	3709.6	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 - Xanthohumol C GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0429000000-e235ce268965e41aede3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthohumol C GC-MS (2 TMS) - 70eV, Positive	splash10-05ur-4244900000-ee56d20dd991d04414f8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthohumol C 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 - Xanthohumol C 10V, Positive-QTOF	splash10-0udi-0019000000-6bbb1e200c58b77789d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthohumol C 20V, Positive-QTOF	splash10-0uej-1489000000-38ed5a894a5ebbdaf71d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthohumol C 40V, Positive-QTOF	splash10-014i-4940000000-f77acefd3178df24c7ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthohumol C 10V, Negative-QTOF	splash10-0udi-0139000000-d06a83cb63bb0fca4843	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthohumol C 20V, Negative-QTOF	splash10-0pb9-0696000000-82633902348d0f8f8cfd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthohumol C 40V, Negative-QTOF	splash10-014r-0981000000-4318ba91467241c8f441	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthohumol C 10V, Positive-QTOF	splash10-0udi-0009000000-6e92c793e36e9b62bce6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthohumol C 20V, Positive-QTOF	splash10-001i-0490000000-2b9625a88cc3a8bdaaee	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthohumol C 40V, Positive-QTOF	splash10-05ox-3950000000-6466939a926e2f4cf084	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthohumol C 10V, Negative-QTOF	splash10-0udi-0039000000-f1a9d07fa54640c703b6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthohumol C 20V, Negative-QTOF	splash10-0udi-0339000000-edf7c4563609f50e5b15	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthohumol C 40V, Negative-QTOF	splash10-014i-5902000000-a777b002cf247e687405	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002056

KNApSAcK ID

C00014476

Chemspider ID

8513534

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10338075

PDB ID

Not Available

ChEBI ID

567477

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1818191

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 Xanthohumol C (HMDB0030234)

MOL for HMDB0030234 (Xanthohumol C)

3D MOL for HMDB0030234 (Xanthohumol C)

3D SDF for HMDB0030234 (Xanthohumol C)

3D-SDF for HMDB0030234 (Xanthohumol C)

PDB for HMDB0030234 (Xanthohumol C)

3D PDB for HMDB0030234 (Xanthohumol C)

SMILES for HMDB0030234 (Xanthohumol C)

INCHI for HMDB0030234 (Xanthohumol C)

Structure for HMDB0030234 (Xanthohumol C)

3D Structure for HMDB0030234 (Xanthohumol C)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra