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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:47:11 UTC

Update Date

2022-03-07 02:55:00 UTC

HMDB ID

HMDB0036624

Secondary Accession Numbers

HMDB36624

Metabolite Identification

Common Name

4-Deoxyhumulone

Description

4-Deoxyhumulone 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-Deoxyhumulone has been detected, but not quantified in, alcoholic beverages. This could make 4-deoxyhumulone a potential biomarker for the consumption of these foods. 4-Deoxyhumulone is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 4-Deoxyhumulone.

Structure

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

HMDB0036624
     RDKit          3D
4-Deoxyhumulone
 55 55  0  0  0  0  0  0  0  0999 V2000
   -1.9842    4.8804   -1.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259    4.1055   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191    4.7797    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8233    2.8638   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288    2.0145    0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7508    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303   -0.3058   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841   -0.1577    0.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228   -1.4918   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9006   -2.6057   -0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375   -3.3924    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7332   -3.5586    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2147   -4.3787    1.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7501   -2.9662   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383   -1.6264   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -2.7525   -1.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001   -0.5927   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365   -0.7204   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989   -1.8071   -0.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009    0.3210    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0361   -0.1373   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3933   -1.3707    0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0193    0.9535    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493    0.5775    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5144    1.5840    0.6484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996    5.9442   -1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9607    4.4643   -1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882    4.7340   -2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6176    4.5632    1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5008    5.9034    0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5809    4.5206    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5766    2.4254   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929    2.5378    1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774    1.7652    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112    0.6094    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027   -3.1837   -1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7485   -2.0864   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311   -3.8539    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2912   -4.2645    1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9102   -5.4297    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6972   -4.0517    2.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4722   -3.1527   -1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   -3.5092   -0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9466   -1.9111   -0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647   -3.5478   -1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074    0.5944    1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934    1.2586   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0866   -0.3632   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1214   -1.0726    1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9950   -2.0342   -0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5240   -1.9085    1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8547    1.7958   -0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0331    0.5463    0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7809    1.2701    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    2.4699    1.0339 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
 21 22  1  0
 21 23  1  0
 17 24  2  0
 24 25  1  0
 24  6  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  8 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 25 55  1  0
M  END


  Mrv0541 05061309152D          

 25 25  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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
    0.0000   -1.6500    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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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   -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
    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
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  7  2  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  8  2  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  2  0  0  0  0
 19 16  1  0  0  0  0
 20 15  1  0  0  0  0
 20 18  2  0  0  0  0
 21 16  2  0  0  0  0
 21 18  1  0  0  0  0
 22 17  2  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036624

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O4/c1-12(2)7-9-15-19(23)16(10-8-13(3)4)21(25)18(20(15)24)17(22)11-14(5)6/h7-8,14,23-25H,9-11H2,1-6H3

> <INCHI_KEY>
NQYBQBZOHCACCR-UHFFFAOYSA-N

> <FORMULA>
C21H30O4

> <MOLECULAR_WEIGHT>
346.4605

> <EXACT_MASS>
346.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.26967944884899

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
6.809454976666668

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.437878995314831

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.64458911028541

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6626445257038247

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
104.66559999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.04e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036624
     RDKit          3D
4-Deoxyhumulone
 55 55  0  0  0  0  0  0  0  0999 V2000
   -1.9842    4.8804   -1.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259    4.1055   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191    4.7797    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8233    2.8638   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288    2.0145    0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7508    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303   -0.3058   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841   -0.1577    0.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228   -1.4918   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9006   -2.6057   -0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375   -3.3924    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7332   -3.5586    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2147   -4.3787    1.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7501   -2.9662   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383   -1.6264   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -2.7525   -1.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001   -0.5927   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365   -0.7204   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989   -1.8071   -0.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009    0.3210    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0361   -0.1373   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3933   -1.3707    0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0193    0.9535    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493    0.5775    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5144    1.5840    0.6484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996    5.9442   -1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9607    4.4643   -1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882    4.7340   -2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6176    4.5632    1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5008    5.9034    0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5809    4.5206    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5766    2.4254   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929    2.5378    1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774    1.7652    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112    0.6094    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027   -3.1837   -1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7485   -2.0864   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311   -3.8539    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2912   -4.2645    1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9102   -5.4297    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6972   -4.0517    2.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4722   -3.1527   -1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   -3.5092   -0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9466   -1.9111   -0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647   -3.5478   -1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074    0.5944    1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934    1.2586   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0866   -0.3632   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1214   -1.0726    1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9950   -2.0342   -0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5240   -1.9085    1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8547    1.7958   -0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0331    0.5463    0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7809    1.2701    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    2.4699    1.0339 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
 21 22  1  0
 21 23  1  0
 17 24  2  0
 24 25  1  0
 24  6  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  8 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 25 55  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  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -5.390   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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   1.540   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  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667  -3.080   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       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4   13                                                            
CONECT    5   14                                                            
CONECT    6   14                                                            
CONECT    7    9   12                                                       
CONECT    8   10   13                                                       
CONECT    9    7   15                                                       
CONECT   10    8   16                                                       
CONECT   11   14   17                                                       
CONECT   12    1    2    7                                                  
CONECT   13    3    4    8                                                  
CONECT   14    5    6   11                                                  
CONECT   15    9   19   20                                                  
CONECT   16   10   19   21                                                  
CONECT   17   11   18   22                                                  
CONECT   18   17   20   21                                                  
CONECT   19   15   16   23                                                  
CONECT   20   15   18   24                                                  
CONECT   21   16   18   25                                                  
CONECT   22   17                                                            
CONECT   23   19                                                            
CONECT   24   20                                                            
CONECT   25   21                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0036624
HETATM    1  C1  UNL     1      -1.984   4.880  -1.607  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.426   4.106  -0.462  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.419   4.780   0.388  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.823   2.864  -0.219  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.329   2.014   0.890  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.714   0.751   0.378  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.530  -0.306  -0.027  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.884  -0.158   0.075  1.00  0.00           O  
HETATM    9  C8  UNL     1      -1.023  -1.492  -0.525  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.901  -2.606  -0.948  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.437  -3.392   0.173  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.733  -3.559   0.384  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.215  -4.379   1.558  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.750  -2.966  -0.513  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.338  -1.626  -0.619  1.00  0.00           C  
HETATM   16  O2  UNL     1       0.984  -2.753  -1.093  1.00  0.00           O  
HETATM   17  C15 UNL     1       1.200  -0.593  -0.225  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.637  -0.720  -0.320  1.00  0.00           C  
HETATM   19  O3  UNL     1       3.099  -1.807  -0.780  1.00  0.00           O  
HETATM   20  C17 UNL     1       3.601   0.321   0.080  1.00  0.00           C  
HETATM   21  C18 UNL     1       5.036  -0.137  -0.161  1.00  0.00           C  
HETATM   22  C19 UNL     1       5.393  -1.371   0.615  1.00  0.00           C  
HETATM   23  C20 UNL     1       6.019   0.953   0.185  1.00  0.00           C  
HETATM   24  C21 UNL     1       0.649   0.578   0.267  1.00  0.00           C  
HETATM   25  O4  UNL     1       1.514   1.584   0.648  1.00  0.00           O  
HETATM   26  H1  UNL     1      -2.000   5.944  -1.345  1.00  0.00           H  
HETATM   27  H2  UNL     1      -2.961   4.464  -1.871  1.00  0.00           H  
HETATM   28  H3  UNL     1      -1.288   4.734  -2.479  1.00  0.00           H  
HETATM   29  H4  UNL     1      -0.618   4.563   1.447  1.00  0.00           H  
HETATM   30  H5  UNL     1      -0.501   5.903   0.302  1.00  0.00           H  
HETATM   31  H6  UNL     1       0.581   4.521   0.031  1.00  0.00           H  
HETATM   32  H7  UNL     1      -2.577   2.425  -0.890  1.00  0.00           H  
HETATM   33  H8  UNL     1      -0.593   2.538   1.515  1.00  0.00           H  
HETATM   34  H9  UNL     1      -2.177   1.765   1.589  1.00  0.00           H  
HETATM   35  H10 UNL     1      -3.411   0.609   0.407  1.00  0.00           H  
HETATM   36  H11 UNL     1      -1.403  -3.184  -1.742  1.00  0.00           H  
HETATM   37  H12 UNL     1      -2.749  -2.086  -1.512  1.00  0.00           H  
HETATM   38  H13 UNL     1      -1.731  -3.854   0.852  1.00  0.00           H  
HETATM   39  H14 UNL     1      -5.291  -4.264   1.678  1.00  0.00           H  
HETATM   40  H15 UNL     1      -3.910  -5.430   1.336  1.00  0.00           H  
HETATM   41  H16 UNL     1      -3.697  -4.052   2.483  1.00  0.00           H  
HETATM   42  H17 UNL     1      -4.472  -3.153  -1.591  1.00  0.00           H  
HETATM   43  H18 UNL     1      -5.716  -3.509  -0.392  1.00  0.00           H  
HETATM   44  H19 UNL     1      -4.947  -1.911  -0.286  1.00  0.00           H  
HETATM   45  H20 UNL     1       0.465  -3.548  -1.387  1.00  0.00           H  
HETATM   46  H21 UNL     1       3.507   0.594   1.164  1.00  0.00           H  
HETATM   47  H22 UNL     1       3.493   1.259  -0.498  1.00  0.00           H  
HETATM   48  H23 UNL     1       5.087  -0.363  -1.266  1.00  0.00           H  
HETATM   49  H24 UNL     1       6.121  -1.073   1.412  1.00  0.00           H  
HETATM   50  H25 UNL     1       5.995  -2.034  -0.068  1.00  0.00           H  
HETATM   51  H26 UNL     1       4.524  -1.909   1.045  1.00  0.00           H  
HETATM   52  H27 UNL     1       5.855   1.796  -0.515  1.00  0.00           H  
HETATM   53  H28 UNL     1       7.033   0.546   0.175  1.00  0.00           H  
HETATM   54  H29 UNL     1       5.781   1.270   1.232  1.00  0.00           H  
HETATM   55  H30 UNL     1       1.296   2.470   1.034  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4    4
CONECT    3   29   30   31
CONECT    4    5   32
CONECT    5    6   33   34
CONECT    6    7    7   24
CONECT    7    8    9
CONECT    8   35
CONECT    9   10   15   15
CONECT   10   11   36   37
CONECT   11   12   12   38
CONECT   12   13   14
CONECT   13   39   40   41
CONECT   14   42   43   44
CONECT   15   16   17
CONECT   16   45
CONECT   17   18   24   24
CONECT   18   19   19   20
CONECT   20   21   46   47
CONECT   21   22   23   48
CONECT   22   49   50   51
CONECT   23   52   53   54
CONECT   24   25
CONECT   25   55
END

HMDB0036624
     RDKit          3D
4-Deoxyhumulone
 55 55  0  0  0  0  0  0  0  0999 V2000
   -1.9842    4.8804   -1.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259    4.1055   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191    4.7797    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8233    2.8638   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288    2.0145    0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7508    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303   -0.3058   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841   -0.1577    0.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228   -1.4918   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9006   -2.6057   -0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375   -3.3924    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7332   -3.5586    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2147   -4.3787    1.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7501   -2.9662   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383   -1.6264   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -2.7525   -1.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001   -0.5927   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365   -0.7204   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989   -1.8071   -0.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009    0.3210    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0361   -0.1373   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3933   -1.3707    0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0193    0.9535    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493    0.5775    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5144    1.5840    0.6484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996    5.9442   -1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9607    4.4643   -1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882    4.7340   -2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6176    4.5632    1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5008    5.9034    0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5809    4.5206    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5766    2.4254   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929    2.5378    1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774    1.7652    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112    0.6094    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027   -3.1837   -1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7485   -2.0864   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311   -3.8539    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2912   -4.2645    1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9102   -5.4297    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6972   -4.0517    2.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4722   -3.1527   -1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   -3.5092   -0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9466   -1.9111   -0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647   -3.5478   -1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074    0.5944    1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934    1.2586   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0866   -0.3632   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1214   -1.0726    1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9950   -2.0342   -0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5240   -1.9085    1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8547    1.7958   -0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0331    0.5463    0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7809    1.2701    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    2.4699    1.0339 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
 21 22  1  0
 21 23  1  0
 17 24  2  0
 24 25  1  0
 24  6  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  8 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 25 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,5-Bis(3-methyl-2-butenyl)phlorisovalerophenone	ChEBI
3,5-Diprenylphlorisovalerophenone	ChEBI
4-Deoxy-humulone	ChEBI
Diprenylphlorisovalerophenone	ChEBI
3,5-Bis(3-methyl-2-butenyl)phloroisovalerophenone	HMDB
3-Methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methyl-2-butenyl)phenyl]-1-butanone, 9ci	HMDB
Deoxyhumulone	HMDB
4-Deoxyhumulone	ChEBI

Chemical Formula

C₂₁H₃₀O₄

Average Molecular Weight

346.4605

Monoisotopic Molecular Weight

346.214409448

IUPAC Name

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

Traditional Name

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

CAS Registry Number

4374-93-0

SMILES

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

InChI Identifier

InChI=1S/C21H30O4/c1-12(2)7-9-15-19(23)16(10-8-13(3)4)21(25)18(20(15)24)17(22)11-14(5)6/h7-8,14,23-25H,9-11H2,1-6H3

InChI Key

NQYBQBZOHCACCR-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
Butyrophenone
Acylphloroglucinol derivative
Phloroglucinol derivative
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: HMDB0036624)
Cell membrane (HMDB: HMDB0036624)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036624)

Source

Exogenous

Exogenous (HMDB: HMDB0036624)

Food

Food (HMDB: HMDB0036624)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036624)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	83 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0045 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	0.05 g/L	ALOGPS
logP	4.24	ALOGPS
logP	6.81	ChemAxon
logS	-3.8	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	7	ChemAxon
Refractivity	104.67 m³·mol⁻¹	ChemAxon
Polarizability	40.27 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]+	186.852	31661259
DarkChem	[M-H]-	182.484	31661259
DeepCCS	[M+H]+	197.639	30932474
DeepCCS	[M-H]-	195.281	30932474
DeepCCS	[M-2H]-	229.534	30932474
DeepCCS	[M+Na]+	204.761	30932474
AllCCS	[M+H]+	184.7	32859911
AllCCS	[M+H-H2O]+	181.9	32859911
AllCCS	[M+NH4]+	187.3	32859911
AllCCS	[M+Na]+	188.0	32859911
AllCCS	[M-H]-	192.2	32859911
AllCCS	[M+Na-2H]-	192.5	32859911
AllCCS	[M+HCOO]-	193.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Deoxyhumulone	CC(C)CC(=O)C1=C(O)C(CC=C(C)C)=C(O)C(CC=C(C)C)=C1O	3676.1	Standard polar	33892256
4-Deoxyhumulone	CC(C)CC(=O)C1=C(O)C(CC=C(C)C)=C(O)C(CC=C(C)C)=C1O	2336.4	Standard non polar	33892256
4-Deoxyhumulone	CC(C)CC(=O)C1=C(O)C(CC=C(C)C)=C(O)C(CC=C(C)C)=C1O	2516.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Deoxyhumulone,1TMS,isomer #1	CC(C)=CCC1=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C)C(C(=O)CC(C)C)=C1O	2536.0	Semi standard non polar	33892256
4-Deoxyhumulone,1TMS,isomer #2	CC(C)=CCC1=C(O)C(C(=O)CC(C)C)=C(O)C(CC=C(C)C)=C1O[Si](C)(C)C	2524.9	Semi standard non polar	33892256
4-Deoxyhumulone,2TMS,isomer #1	CC(C)=CCC1=C(O)C(C(=O)CC(C)C)=C(O[Si](C)(C)C)C(CC=C(C)C)=C1O[Si](C)(C)C	2557.0	Semi standard non polar	33892256
4-Deoxyhumulone,2TMS,isomer #2	CC(C)=CCC1=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C)C(C(=O)CC(C)C)=C1O[Si](C)(C)C	2553.7	Semi standard non polar	33892256
4-Deoxyhumulone,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)CC(C)C)=C1O[Si](C)(C)C	2651.4	Semi standard non polar	33892256
4-Deoxyhumulone,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)CC(C)C)=C1O	2750.3	Semi standard non polar	33892256
4-Deoxyhumulone,1TBDMS,isomer #2	CC(C)=CCC1=C(O)C(C(=O)CC(C)C)=C(O)C(CC=C(C)C)=C1O[Si](C)(C)C(C)(C)C	2742.4	Semi standard non polar	33892256
4-Deoxyhumulone,2TBDMS,isomer #1	CC(C)=CCC1=C(O)C(C(=O)CC(C)C)=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C1O[Si](C)(C)C(C)(C)C	2989.2	Semi standard non polar	33892256
4-Deoxyhumulone,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)CC(C)C)=C1O[Si](C)(C)C(C)(C)C	2990.8	Semi standard non polar	33892256
4-Deoxyhumulone,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)CC(C)C)=C1O[Si](C)(C)C(C)(C)C	3241.3	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 - 4-Deoxyhumulone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f83-4097000000-1ddfc97bb7d4c579b7f9	2017-07-27	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Deoxyhumulone GC-MS (3 TMS) - 70eV, Positive	splash10-052b-2000190000-5e7bdf2a8a8185787e53	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Deoxyhumulone 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-Deoxyhumulone 10V, Positive-QTOF	splash10-0002-0039000000-cf5d0fe05eaa44e6c3f5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Deoxyhumulone 20V, Positive-QTOF	splash10-000i-3093000000-79c7e5c858108ac7ada3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Deoxyhumulone 40V, Positive-QTOF	splash10-05o0-5091000000-aa2aa16b5d5487718266	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Deoxyhumulone 10V, Negative-QTOF	splash10-0002-0029000000-6c4461eb1b0727b7b33e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Deoxyhumulone 20V, Negative-QTOF	splash10-03dj-4096000000-39eef1faec00c7d0fc62	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Deoxyhumulone 40V, Negative-QTOF	splash10-059i-9462000000-cea3585f96483e6798b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Deoxyhumulone 10V, Negative-QTOF	splash10-0002-0009000000-8f56b51d19f38382c3d2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Deoxyhumulone 20V, Negative-QTOF	splash10-01ot-0179000000-5285522fbf47d8a78b42	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Deoxyhumulone 40V, Negative-QTOF	splash10-066u-9473000000-3e959a29fe75a63803b4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Deoxyhumulone 10V, Positive-QTOF	splash10-0002-0039000000-6d02c9170d0133d13b78	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Deoxyhumulone 20V, Positive-QTOF	splash10-0a5i-0091000000-d2b6b130ae49b5d99301	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Deoxyhumulone 40V, Positive-QTOF	splash10-001s-0090000000-3400fdc9f819cd01d38d	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

FDB015541

KNApSAcK ID

C00055162

Chemspider ID

4953359

KEGG Compound ID

Not Available

BioCyc ID

CPD-7105

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6450808

PDB ID

Not Available

ChEBI ID

134345

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1856041

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-Deoxyhumulone (HMDB0036624)

MOL for HMDB0036624 (4-Deoxyhumulone)

3D MOL for HMDB0036624 (4-Deoxyhumulone)

3D SDF for HMDB0036624 (4-Deoxyhumulone)

3D-SDF for HMDB0036624 (4-Deoxyhumulone)

PDB for HMDB0036624 (4-Deoxyhumulone)

3D PDB for HMDB0036624 (4-Deoxyhumulone)

SMILES for HMDB0036624 (4-Deoxyhumulone)

INCHI for HMDB0036624 (4-Deoxyhumulone)

Structure for HMDB0036624 (4-Deoxyhumulone)

3D Structure for HMDB0036624 (4-Deoxyhumulone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra