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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:47:07 UTC

Update Date

2022-03-07 02:55:00 UTC

HMDB ID

HMDB0036623

Secondary Accession Numbers

HMDB36623

Metabolite Identification

Common Name

4-Deoxycohumulone

Description

4-Deoxycohumulone belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 4-Deoxycohumulone has been detected, but not quantified in, alcoholic beverages. This could make 4-deoxycohumulone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Deoxycohumulone.

Structure

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

HMDB0036623
     RDKit          3D
4-Deoxycohumulone
 52 52  0  0  0  0  0  0  0  0999 V2000
    4.9681    1.0452   -1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464    1.1767   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8204    2.5391    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    0.1199   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2304    0.0974    0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943   -0.3047    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1171    0.6333   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952    1.8850   -0.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979    0.3248   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378    1.3067   -1.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6803    2.2065   -0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942    3.5038   -0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8943    4.2775   -1.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5335    4.2994    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801   -0.9949   -0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870   -1.2294   -1.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275   -1.9379    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132   -3.2944    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4480   -3.5869   -0.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6478   -4.3921    1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387   -4.1598    2.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325   -5.6874    0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4356   -1.5798    0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -2.5421    1.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100    1.8618   -1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5315    0.0900   -1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490    1.1165   -2.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7967    3.0887    0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054    2.5699    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442    3.1151   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4451   -0.8159   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260    1.1203    1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769   -0.5620    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500    2.6876   -0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6945    0.7893   -2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2814    1.8292   -2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160    1.7212    0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469    3.7091   -2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652    5.1743   -1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748    4.6156   -1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527    4.9124    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1886    3.6286    0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1935    4.9369   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3773   -1.9661   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901   -4.5463    0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861   -4.8792    2.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394   -3.1258    2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162   -4.4096    2.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792   -6.3302    1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224   -6.1889   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958   -5.3547    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0534   -2.4941    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  9 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 17 23  2  0
 23 24  1  0
 23  6  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  8 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 24 52  1  0
M  END


  Mrv0541 05061309152D          

 24 24  0  0  0  0            999 V2000
    3.5724    2.0625    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
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    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
    2.8579    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
    2.1434    1.2375    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
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    0.0000    0.8250    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
    0.7145   -1.2375    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
    1.4289    0.0000    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
    1.4289   -1.6500    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
    2.1434   -0.4125    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
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  7  2  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  2  0  0  0  0
 13  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 17 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  2  0  0  0  0
 18 15  1  0  0  0  0
 19 14  1  0  0  0  0
 19 16  2  0  0  0  0
 20 15  2  0  0  0  0
 20 16  1  0  0  0  0
 21 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036623

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C(CC=C(C)C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O4/c1-11(2)7-9-14-18(22)15(10-8-12(3)4)20(24)16(19(14)23)17(21)13(5)6/h7-8,13,22-24H,9-10H2,1-6H3

> <INCHI_KEY>
KKFIZYKKQLWBKH-UHFFFAOYSA-N

> <FORMULA>
C20H28O4

> <MOLECULAR_WEIGHT>
332.4339

> <EXACT_MASS>
332.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.549223616952645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]propan-1-one

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
6.620853493666667

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.42803377959819

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.636501427525688

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6640179722602104

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
100.09049999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036623
     RDKit          3D
4-Deoxycohumulone
 52 52  0  0  0  0  0  0  0  0999 V2000
    4.9681    1.0452   -1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464    1.1767   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8204    2.5391    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    0.1199   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2304    0.0974    0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943   -0.3047    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1171    0.6333   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952    1.8850   -0.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979    0.3248   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378    1.3067   -1.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6803    2.2065   -0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942    3.5038   -0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8943    4.2775   -1.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5335    4.2994    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801   -0.9949   -0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870   -1.2294   -1.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275   -1.9379    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132   -3.2944    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4480   -3.5869   -0.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6478   -4.3921    1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387   -4.1598    2.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325   -5.6874    0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4356   -1.5798    0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -2.5421    1.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100    1.8618   -1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5315    0.0900   -1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490    1.1165   -2.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7967    3.0887    0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054    2.5699    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442    3.1151   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4451   -0.8159   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260    1.1203    1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769   -0.5620    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500    2.6876   -0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6945    0.7893   -2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2814    1.8292   -2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160    1.7212    0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469    3.7091   -2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652    5.1743   -1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748    4.6156   -1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527    4.9124    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1886    3.6286    0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1935    4.9369   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3773   -1.9661   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901   -4.5463    0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861   -4.8792    2.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394   -3.1258    2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162   -4.4096    2.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792   -6.3302    1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224   -6.1889   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958   -5.3547    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0534   -2.4941    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  9 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 17 23  2  0
 23 24  1  0
 23  6  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  8 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 24 52  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   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      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   12                                                            
CONECT    5   13                                                            
CONECT    6   13                                                            
CONECT    7    9   11                                                       
CONECT    8   10   12                                                       
CONECT    9    7   14                                                       
CONECT   10    8   15                                                       
CONECT   11    1    2    7                                                  
CONECT   12    3    4    8                                                  
CONECT   13    5    6   17                                                  
CONECT   14    9   18   19                                                  
CONECT   15   10   18   20                                                  
CONECT   16   17   19   20                                                  
CONECT   17   13   16   21                                                  
CONECT   18   14   15   22                                                  
CONECT   19   14   16   23                                                  
CONECT   20   15   16   24                                                  
CONECT   21   17                                                            
CONECT   22   18                                                            
CONECT   23   19                                                            
CONECT   24   20                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0036623
HETATM    1  C1  UNL     1       4.968   1.045  -1.574  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.946   1.177  -0.467  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.820   2.539   0.121  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.255   0.120  -0.105  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.230   0.097   0.955  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.894  -0.305   0.441  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.117   0.633  -0.245  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.695   1.885  -0.363  1.00  0.00           O  
HETATM    9  C8  UNL     1      -1.098   0.325  -0.746  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.938   1.307  -1.442  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.680   2.207  -0.582  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.694   3.504  -0.603  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.894   4.277  -1.585  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.533   4.299   0.379  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.580  -0.995  -0.559  1.00  0.00           C  
HETATM   16  O2  UNL     1      -2.787  -1.229  -1.080  1.00  0.00           O  
HETATM   17  C15 UNL     1      -0.828  -1.938   0.117  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.313  -3.294   0.275  1.00  0.00           C  
HETATM   19  O3  UNL     1      -2.448  -3.587  -0.277  1.00  0.00           O  
HETATM   20  C17 UNL     1      -0.648  -4.392   1.018  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.639  -4.160   2.506  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.432  -5.687   0.756  1.00  0.00           C  
HETATM   23  C20 UNL     1       0.436  -1.580   0.624  1.00  0.00           C  
HETATM   24  O4  UNL     1       1.169  -2.542   1.286  1.00  0.00           O  
HETATM   25  H1  UNL     1       5.710   1.862  -1.504  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.531   0.090  -1.455  1.00  0.00           H  
HETATM   27  H3  UNL     1       4.449   1.117  -2.544  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.797   3.089   0.074  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.505   2.570   1.160  1.00  0.00           H  
HETATM   30  H6  UNL     1       3.144   3.115  -0.541  1.00  0.00           H  
HETATM   31  H7  UNL     1       3.445  -0.816  -0.621  1.00  0.00           H  
HETATM   32  H8  UNL     1       2.126   1.120   1.441  1.00  0.00           H  
HETATM   33  H9  UNL     1       2.477  -0.562   1.805  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.350   2.688  -0.803  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.695   0.789  -2.117  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.281   1.829  -2.199  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.316   1.721   0.192  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.647   3.709  -2.490  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.465   5.174  -1.947  1.00  0.00           H  
HETATM   40  H16 UNL     1      -0.975   4.616  -1.032  1.00  0.00           H  
HETATM   41  H17 UNL     1      -2.853   4.912   1.004  1.00  0.00           H  
HETATM   42  H18 UNL     1      -4.189   3.629   0.965  1.00  0.00           H  
HETATM   43  H19 UNL     1      -4.193   4.937  -0.244  1.00  0.00           H  
HETATM   44  H20 UNL     1      -3.377  -1.966  -1.133  1.00  0.00           H  
HETATM   45  H21 UNL     1       0.390  -4.546   0.624  1.00  0.00           H  
HETATM   46  H22 UNL     1      -1.386  -4.879   2.955  1.00  0.00           H  
HETATM   47  H23 UNL     1      -0.939  -3.126   2.755  1.00  0.00           H  
HETATM   48  H24 UNL     1       0.316  -4.410   2.991  1.00  0.00           H  
HETATM   49  H25 UNL     1      -1.379  -6.330   1.668  1.00  0.00           H  
HETATM   50  H26 UNL     1      -1.122  -6.189  -0.164  1.00  0.00           H  
HETATM   51  H27 UNL     1      -2.496  -5.355   0.608  1.00  0.00           H  
HETATM   52  H28 UNL     1       2.053  -2.494   1.700  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    4    4
CONECT    3   28   29   30
CONECT    4    5   31
CONECT    5    6   32   33
CONECT    6    7    7   23
CONECT    7    8    9
CONECT    8   34
CONECT    9   10   15   15
CONECT   10   11   35   36
CONECT   11   12   12   37
CONECT   12   13   14
CONECT   13   38   39   40
CONECT   14   41   42   43
CONECT   15   16   17
CONECT   16   44
CONECT   17   18   23   23
CONECT   18   19   19   20
CONECT   20   21   22   45
CONECT   21   46   47   48
CONECT   22   49   50   51
CONECT   23   24
CONECT   24   52
END

HMDB0036623
     RDKit          3D
4-Deoxycohumulone
 52 52  0  0  0  0  0  0  0  0999 V2000
    4.9681    1.0452   -1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464    1.1767   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8204    2.5391    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    0.1199   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2304    0.0974    0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943   -0.3047    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1171    0.6333   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952    1.8850   -0.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979    0.3248   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378    1.3067   -1.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6803    2.2065   -0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942    3.5038   -0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8943    4.2775   -1.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5335    4.2994    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801   -0.9949   -0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870   -1.2294   -1.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275   -1.9379    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132   -3.2944    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4480   -3.5869   -0.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6478   -4.3921    1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387   -4.1598    2.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325   -5.6874    0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4356   -1.5798    0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -2.5421    1.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100    1.8618   -1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5315    0.0900   -1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490    1.1165   -2.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7967    3.0887    0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054    2.5699    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442    3.1151   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4451   -0.8159   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260    1.1203    1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769   -0.5620    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500    2.6876   -0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6945    0.7893   -2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2814    1.8292   -2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160    1.7212    0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469    3.7091   -2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652    5.1743   -1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748    4.6156   -1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527    4.9124    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1886    3.6286    0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1935    4.9369   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3773   -1.9661   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901   -4.5463    0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861   -4.8792    2.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394   -3.1258    2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162   -4.4096    2.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792   -6.3302    1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224   -6.1889   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958   -5.3547    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0534   -2.4941    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  9 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 17 23  2  0
 23 24  1  0
 23  6  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  8 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 24 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,5-Bis(3-methyl-2-butenyl)phlorisobutyrophenone	ChEBI
3,5-Diprenylphlorisobutyrophenone	ChEBI
Diprenylphlorisobutyrophenone	ChEBI
2',4',6'-Trihydroxy-2-methyl-3',5'-bis(3-methyl-2-butenyl)propiophenone, 8ci	HMDB
2,4-Bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-1,3,5-cyclohexanetrione, 9ci	HMDB
Deoxycohumulone	MeSH

Chemical Formula

C₂₀H₂₈O₄

Average Molecular Weight

332.4339

Monoisotopic Molecular Weight

332.198759384

IUPAC Name

2-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]propan-1-one

Traditional Name

2-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]propan-1-one

CAS Registry Number

5880-42-2

SMILES

CC(C)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C(CC=C(C)C)=C1O

InChI Identifier

InChI=1S/C20H28O4/c1-11(2)7-9-14-18(22)15(10-8-12(3)4)20(24)16(19(14)23)17(21)13(5)6/h7-8,13,22-24H,9-10H2,1-6H3

InChI Key

KKFIZYKKQLWBKH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Acylphloroglucinol derivative
Phloroglucinol derivative
Phenylpropane
Benzenetriol
Aryl alkyl ketone
Benzoyl
Phenol
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Polyol
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0036623)
Cell membrane (HMDB: HMDB0036623)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036623)

Source

Exogenous

Exogenous (HMDB: HMDB0036623)

Food

Food (HMDB: HMDB0036623)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036623)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	88 - 89 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.014 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	0.081 g/L	ALOGPS
logP	4.02	ALOGPS
logP	6.62	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	7.64	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	100.09 m³·mol⁻¹	ChemAxon
Polarizability	38.55 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	183.222	31661259
DarkChem	[M-H]-	177.518	31661259
DeepCCS	[M+H]+	187.096	30932474
DeepCCS	[M-H]-	184.738	30932474
DeepCCS	[M-2H]-	218.933	30932474
DeepCCS	[M+Na]+	194.16	30932474
AllCCS	[M+H]+	180.1	32859911
AllCCS	[M+H-H2O]+	177.1	32859911
AllCCS	[M+NH4]+	182.8	32859911
AllCCS	[M+Na]+	183.6	32859911
AllCCS	[M-H]-	187.0	32859911
AllCCS	[M+Na-2H]-	187.1	32859911
AllCCS	[M+HCOO]-	187.4	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.	9.14 minutes	32390414
Predicted by Siyang on May 30, 2022	20.5582 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.07 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	28.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3565.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	555.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	235.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	272.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	163.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	899.2 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	1046.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	91.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1657.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	856.0 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	1691.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	586.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	603.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	387.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	276.8 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	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Deoxycohumulone	CC(C)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C(CC=C(C)C)=C1O	3596.2	Standard polar	33892256
4-Deoxycohumulone	CC(C)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C(CC=C(C)C)=C1O	2302.7	Standard non polar	33892256
4-Deoxycohumulone	CC(C)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C(CC=C(C)C)=C1O	2421.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Deoxycohumulone,1TMS,isomer #1	CC(C)=CCC1=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C)C(C(=O)C(C)C)=C1O	2463.4	Semi standard non polar	33892256
4-Deoxycohumulone,1TMS,isomer #2	CC(C)=CCC1=C(O)C(C(=O)C(C)C)=C(O)C(CC=C(C)C)=C1O[Si](C)(C)C	2461.0	Semi standard non polar	33892256
4-Deoxycohumulone,2TMS,isomer #1	CC(C)=CCC1=C(O)C(C(=O)C(C)C)=C(O[Si](C)(C)C)C(CC=C(C)C)=C1O[Si](C)(C)C	2489.9	Semi standard non polar	33892256
4-Deoxycohumulone,2TMS,isomer #2	CC(C)=CCC1=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C)C(C(=O)C(C)C)=C1O[Si](C)(C)C	2474.0	Semi standard non polar	33892256
4-Deoxycohumulone,3TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C(CC=C(C)C)=C(O[Si](C)(C)C)C(C(=O)C(C)C)=C1O[Si](C)(C)C	2568.6	Semi standard non polar	33892256
4-Deoxycohumulone,1TBDMS,isomer #1	CC(C)=CCC1=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C(=O)C(C)C)=C1O	2677.5	Semi standard non polar	33892256
4-Deoxycohumulone,1TBDMS,isomer #2	CC(C)=CCC1=C(O)C(C(=O)C(C)C)=C(O)C(CC=C(C)C)=C1O[Si](C)(C)C(C)(C)C	2679.1	Semi standard non polar	33892256
4-Deoxycohumulone,2TBDMS,isomer #1	CC(C)=CCC1=C(O)C(C(=O)C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C1O[Si](C)(C)C(C)(C)C	2943.4	Semi standard non polar	33892256
4-Deoxycohumulone,2TBDMS,isomer #2	CC(C)=CCC1=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C(=O)C(C)C)=C1O[Si](C)(C)C(C)(C)C	2940.3	Semi standard non polar	33892256
4-Deoxycohumulone,3TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C(=O)C(C)C)=C1O[Si](C)(C)C(C)(C)C	3190.0	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 - 4-Deoxycohumulone GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-4193000000-41b8d6cdc2cbf9ee766f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Deoxycohumulone GC-MS (3 TMS) - 70eV, Positive	splash10-053r-2101290000-879af4d98c4d42b0352b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Deoxycohumulone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Deoxycohumulone 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 - 4-Deoxycohumulone 10V, Positive-QTOF	splash10-001i-1049000000-fa9e67c269612fcf3a89	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Deoxycohumulone 20V, Positive-QTOF	splash10-01c0-8095000000-bd6c7081797f5e97a560	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Deoxycohumulone 40V, Positive-QTOF	splash10-06dl-9140000000-5e23e20c4035a4e3aae3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Deoxycohumulone 10V, Negative-QTOF	splash10-001i-0019000000-5b760f22b28210196ced	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Deoxycohumulone 20V, Negative-QTOF	splash10-03di-3093000000-3a4ad204f16782971540	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Deoxycohumulone 40V, Negative-QTOF	splash10-00di-9771000000-83e53b35e9c6c2f16f11	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Deoxycohumulone 10V, Positive-QTOF	splash10-001i-0039000000-ea2f4fd713f4676e050a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Deoxycohumulone 20V, Positive-QTOF	splash10-00li-0090000000-cf43683013a9a540b3b7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Deoxycohumulone 40V, Positive-QTOF	splash10-0fyo-1090000000-5fea635e9161c6141e04	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Deoxycohumulone 10V, Negative-QTOF	splash10-001i-0009000000-bd69facddc36af19b908	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Deoxycohumulone 20V, Negative-QTOF	splash10-001i-0039000000-3840b37c3d39866bcf88	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Deoxycohumulone 40V, Negative-QTOF	splash10-0a4m-3390000000-18b240fc25783028d6e0	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

FDB015540

KNApSAcK ID

C00054607

Chemspider ID

30777166

KEGG Compound ID

Not Available

BioCyc ID

CPD-7107

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25203730

PDB ID

Not Available

ChEBI ID

134353

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1856031

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 4-Deoxycohumulone (HMDB0036623)

MOL for HMDB0036623 (4-Deoxycohumulone)

3D MOL for HMDB0036623 (4-Deoxycohumulone)

3D SDF for HMDB0036623 (4-Deoxycohumulone)

3D-SDF for HMDB0036623 (4-Deoxycohumulone)

PDB for HMDB0036623 (4-Deoxycohumulone)

3D PDB for HMDB0036623 (4-Deoxycohumulone)

SMILES for HMDB0036623 (4-Deoxycohumulone)

INCHI for HMDB0036623 (4-Deoxycohumulone)

Structure for HMDB0036623 (4-Deoxycohumulone)

3D Structure for HMDB0036623 (4-Deoxycohumulone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra