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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:45:21 UTC

Update Date

2022-03-07 02:53:56 UTC

HMDB ID

HMDB0033981

Secondary Accession Numbers

HMDB33981

Metabolite Identification

Common Name

Cohumulone

Description

Cohumulone belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). Cohumulone is a bitter tasting compound. Cohumulone has been detected, but not quantified in, alcoholic beverages and beer. This could make cohumulone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cohumulone.

Structure

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

HMDB0033981
     RDKit          3D
Cohumulone
 53 53  0  0  0  0  0  0  0  0999 V2000
   -4.4865   -2.5689   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5152   -1.1001   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6385   -0.3342    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5294   -0.4736   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671   -1.2300   -1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441   -0.7535   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804   -1.5426    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020   -2.8919    0.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373   -1.1217    0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385   -1.2949    2.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9601   -2.0964    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2127   -1.7761    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3183   -1.5950    0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532   -1.7282   -0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6268   -1.2629    1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690    0.2638    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262    0.8445    1.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246    1.0994   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    2.5092   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635    2.8659    0.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1070    3.5243   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428    4.8117   -1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849    3.8742   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933    0.6653   -0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5155    1.4272   -1.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5647   -3.0083   -1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5375   -2.9480    0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3068   -2.9661    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5604   -0.5616   -0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8140   -0.5719    1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4881    0.7602    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5581    0.6060   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242   -2.3032   -1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127   -0.9536   -2.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052   -3.1978    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681   -0.6013    2.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997   -3.1016    0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821   -2.2135   -0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2895   -1.6739    2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279   -2.7628   -1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -0.9828   -1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2341   -1.5292   -1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926   -1.8784    0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9133   -0.2208    1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6815   -1.5656    2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541    1.0932    2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1730    3.1865   -1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132    4.8382   -2.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077    5.6957   -0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681    4.7932   -0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269    3.9886   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    3.1295    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906    4.8337    0.3278 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
  9 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  9 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 18 24  1  0
 24 25  2  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
 11 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
 17 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
M  END


  Mrv0541 05061307282D          

 25 25  0  0  0  0            999 V2000
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    3.1335    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
    2.8579   -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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    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
    1.4929    3.2767    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    0.0000    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  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  9  2  0  0  0  0
 13  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  8  1  0  0  0  0
 16 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 14  2  0  0  0  0
 19 15  2  0  0  0  0
 20 10  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 16  2  0  0  0  0
 22 17  2  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033981

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O5/c1-11(2)7-8-14-17(22)15(16(21)13(5)6)19(24)20(25,18(14)23)10-9-12(3)4/h7,9,13,23-25H,8,10H2,1-6H3

> <INCHI_KEY>
NATDBUGMTLKKCF-UHFFFAOYSA-N

> <FORMULA>
C20H28O5

> <MOLECULAR_WEIGHT>
348.4333

> <EXACT_MASS>
348.193674006

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.72984441754838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5-trihydroxy-2,4-bis(3-methylbut-2-en-1-yl)-6-(2-methylpropanoyl)cyclohexa-2,5-dien-1-one

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
3.412006683000001

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.823802150488293

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9027432997951177

> <JCHEM_PKA_STRONGEST_BASIC>
-4.033682838696532

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
101.72839999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-2,4-bis(3-methylbut-2-en-1-yl)-6-(2-methylpropanoyl)cyclohexa-2,5-dien-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033981
     RDKit          3D
Cohumulone
 53 53  0  0  0  0  0  0  0  0999 V2000
   -4.4865   -2.5689   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5152   -1.1001   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6385   -0.3342    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5294   -0.4736   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671   -1.2300   -1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441   -0.7535   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804   -1.5426    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020   -2.8919    0.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373   -1.1217    0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385   -1.2949    2.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9601   -2.0964    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2127   -1.7761    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3183   -1.5950    0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532   -1.7282   -0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6268   -1.2629    1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690    0.2638    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262    0.8445    1.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246    1.0994   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    2.5092   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635    2.8659    0.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1070    3.5243   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428    4.8117   -1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849    3.8742   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933    0.6653   -0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5155    1.4272   -1.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5647   -3.0083   -1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5375   -2.9480    0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3068   -2.9661    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5604   -0.5616   -0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8140   -0.5719    1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4881    0.7602    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5581    0.6060   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242   -2.3032   -1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127   -0.9536   -2.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052   -3.1978    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681   -0.6013    2.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997   -3.1016    0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821   -2.2135   -0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2895   -1.6739    2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279   -2.7628   -1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -0.9828   -1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2341   -1.5292   -1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926   -1.8784    0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9133   -0.2208    1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6815   -1.5656    2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541    1.0932    2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1730    3.1865   -1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132    4.8382   -2.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077    5.6957   -0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681    4.7932   -0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269    3.9886   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    3.1295    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906    4.8337    0.3278 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
  9 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  9 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 18 24  1  0
 24 25  2  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
 11 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
 17 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.260   7.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.303   5.849   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.797   4.937   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.787   6.117   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   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.344   3.490   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    8   11                                                       
CONECT    8    7   14                                                       
CONECT    9   10   12                                                       
CONECT   10    9   20                                                       
CONECT   11    1    2    7                                                  
CONECT   12    3    4    9                                                  
CONECT   13    5    6   16                                                  
CONECT   14    8   17   18                                                  
CONECT   15   16   17   19                                                  
CONECT   16   13   15   21                                                  
CONECT   17   14   15   22                                                  
CONECT   18   14   20   23                                                  
CONECT   19   15   20   24                                                  
CONECT   20   10   18   19   25                                             
CONECT   21   16                                                            
CONECT   22   17                                                            
CONECT   23   18                                                            
CONECT   24   19                                                            
CONECT   25   20                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0033981
HETATM    1  C1  UNL     1      -4.486  -2.569  -0.019  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.515  -1.100  -0.122  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.639  -0.334   0.452  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.529  -0.474  -0.732  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.367  -1.230  -1.329  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.144  -0.753  -0.644  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.380  -1.543   0.071  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.802  -2.892   0.148  1.00  0.00           O  
HETATM    9  C8  UNL     1       0.837  -1.122   0.769  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.538  -1.295   2.157  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.960  -2.096   0.556  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.213  -1.776   1.203  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.318  -1.595   0.511  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.253  -1.728  -0.973  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.627  -1.263   1.154  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.169   0.264   0.582  1.00  0.00           C  
HETATM   17  O3  UNL     1       2.326   0.845   1.149  1.00  0.00           O  
HETATM   18  C15 UNL     1       0.425   1.099  -0.129  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.861   2.509  -0.257  1.00  0.00           C  
HETATM   20  O4  UNL     1       1.963   2.866   0.298  1.00  0.00           O  
HETATM   21  C17 UNL     1       0.107   3.524  -0.975  1.00  0.00           C  
HETATM   22  C18 UNL     1       0.943   4.812  -1.080  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.185   3.874  -0.217  1.00  0.00           C  
HETATM   24  C20 UNL     1      -0.793   0.665  -0.805  1.00  0.00           C  
HETATM   25  O5  UNL     1      -1.516   1.427  -1.488  1.00  0.00           O  
HETATM   26  H1  UNL     1      -4.565  -3.008  -1.034  1.00  0.00           H  
HETATM   27  H2  UNL     1      -3.537  -2.948   0.436  1.00  0.00           H  
HETATM   28  H3  UNL     1      -5.307  -2.966   0.617  1.00  0.00           H  
HETATM   29  H4  UNL     1      -6.560  -0.562  -0.117  1.00  0.00           H  
HETATM   30  H5  UNL     1      -5.814  -0.572   1.523  1.00  0.00           H  
HETATM   31  H6  UNL     1      -5.488   0.760   0.397  1.00  0.00           H  
HETATM   32  H7  UNL     1      -3.558   0.606  -0.805  1.00  0.00           H  
HETATM   33  H8  UNL     1      -2.524  -2.303  -1.244  1.00  0.00           H  
HETATM   34  H9  UNL     1      -2.313  -0.954  -2.401  1.00  0.00           H  
HETATM   35  H10 UNL     1      -1.205  -3.198   1.043  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.068  -0.601   2.462  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.600  -3.102   0.912  1.00  0.00           H  
HETATM   38  H13 UNL     1       2.082  -2.213  -0.546  1.00  0.00           H  
HETATM   39  H14 UNL     1       3.289  -1.674   2.270  1.00  0.00           H  
HETATM   40  H15 UNL     1       3.928  -2.763  -1.231  1.00  0.00           H  
HETATM   41  H16 UNL     1       3.510  -0.983  -1.327  1.00  0.00           H  
HETATM   42  H17 UNL     1       5.234  -1.529  -1.414  1.00  0.00           H  
HETATM   43  H18 UNL     1       6.393  -1.878   0.607  1.00  0.00           H  
HETATM   44  H19 UNL     1       5.913  -0.221   1.020  1.00  0.00           H  
HETATM   45  H20 UNL     1       5.682  -1.566   2.200  1.00  0.00           H  
HETATM   46  H21 UNL     1       2.254   1.093   2.132  1.00  0.00           H  
HETATM   47  H22 UNL     1      -0.173   3.187  -1.966  1.00  0.00           H  
HETATM   48  H23 UNL     1       1.413   4.838  -2.077  1.00  0.00           H  
HETATM   49  H24 UNL     1       0.308   5.696  -0.978  1.00  0.00           H  
HETATM   50  H25 UNL     1       1.668   4.793  -0.258  1.00  0.00           H  
HETATM   51  H26 UNL     1      -2.027   3.989  -0.903  1.00  0.00           H  
HETATM   52  H27 UNL     1      -1.328   3.129   0.563  1.00  0.00           H  
HETATM   53  H28 UNL     1      -0.991   4.834   0.328  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   11   16
CONECT   10   36
CONECT   11   12   37   38
CONECT   12   13   13   39
CONECT   13   14   15
CONECT   14   40   41   42
CONECT   15   43   44   45
CONECT   16   17   18   18
CONECT   17   46
CONECT   18   19   24
CONECT   19   20   20   21
CONECT   21   22   23   47
CONECT   22   48   49   50
CONECT   23   51   52   53
CONECT   24   25   25
END

HMDB0033981
     RDKit          3D
Cohumulone
 53 53  0  0  0  0  0  0  0  0999 V2000
   -4.4865   -2.5689   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5152   -1.1001   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6385   -0.3342    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5294   -0.4736   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671   -1.2300   -1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441   -0.7535   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804   -1.5426    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020   -2.8919    0.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373   -1.1217    0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385   -1.2949    2.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9601   -2.0964    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2127   -1.7761    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3183   -1.5950    0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532   -1.7282   -0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6268   -1.2629    1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690    0.2638    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262    0.8445    1.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246    1.0994   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    2.5092   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635    2.8659    0.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1070    3.5243   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428    4.8117   -1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849    3.8742   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933    0.6653   -0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5155    1.4272   -1.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5647   -3.0083   -1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5375   -2.9480    0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3068   -2.9661    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5604   -0.5616   -0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8140   -0.5719    1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4881    0.7602    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5581    0.6060   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242   -2.3032   -1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127   -0.9536   -2.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052   -3.1978    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681   -0.6013    2.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997   -3.1016    0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821   -2.2135   -0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2895   -1.6739    2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279   -2.7628   -1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -0.9828   -1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2341   -1.5292   -1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926   -1.8784    0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9133   -0.2208    1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6815   -1.5656    2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541    1.0932    2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1730    3.1865   -1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132    4.8382   -2.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077    5.6957   -0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681    4.7932   -0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269    3.9886   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    3.1295    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906    4.8337    0.3278 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
  9 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  9 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 18 24  1  0
 24 25  2  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
 11 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
 17 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4,5-Trihydroxy-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-2,5-cyclohexadien-1-one, 9ci	HMDB
5-(alpha,beta-Dibromophenethyl)-5-methylhydantoin	HMDB

Chemical Formula

C₂₀H₂₈O₅

Average Molecular Weight

348.4333

Monoisotopic Molecular Weight

348.193674006

IUPAC Name

3,4,5-trihydroxy-2,4-bis(3-methylbut-2-en-1-yl)-6-(2-methylpropanoyl)cyclohexa-2,5-dien-1-one

Traditional Name

3,4,5-trihydroxy-2,4-bis(3-methylbut-2-en-1-yl)-6-(2-methylpropanoyl)cyclohexa-2,5-dien-1-one

CAS Registry Number

511-25-1

SMILES

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

InChI Identifier

InChI=1S/C20H28O5/c1-11(2)7-8-14-17(22)15(16(21)13(5)6)19(24)20(25,18(14)23)10-9-12(3)4/h7,9,13,23-25H,8,10H2,1-6H3

InChI Key

NATDBUGMTLKKCF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Tertiary alcohols

Alternative Parents

Substituents

Vinylogous acid
Tertiary alcohol
Cyclic ketone
Ketone
Polyol
Enol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Odor

bitter

Disposition

Biological location

Cell membrane (HMDB: HMDB0033981)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033981)

Source

Endogenous

Endogenous (HMDB: HMDB0033981)

Exogenous

Food

Food (HMDB: HMDB0033981)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Fermented beverage

Beer (FooDB: FOOD00268)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0033981)

Role

Biological role

Nutrient

Nutrient (HMDB: HMDB0033981)

Membrane stabilizer (HMDB: HMDB0033981)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033981)

Emulsifier (HMDB: HMDB0033981)

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	6.68 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	0.16 g/L	ALOGPS
logP	1.99	ALOGPS
logP	3.41	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	0.9	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	101.73 m³·mol⁻¹	ChemAxon
Polarizability	38.73 Å³	ChemAxon
Number of Rings	1	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]+	192.407	30932474
DeepCCS	[M-H]-	189.754	30932474
DeepCCS	[M-2H]-	224.341	30932474
DeepCCS	[M+Na]+	199.568	30932474
AllCCS	[M+H]+	184.3	32859911
AllCCS	[M+H-H2O]+	181.5	32859911
AllCCS	[M+NH4]+	186.9	32859911
AllCCS	[M+Na]+	187.7	32859911
AllCCS	[M-H]-	190.5	32859911
AllCCS	[M+Na-2H]-	191.3	32859911
AllCCS	[M+HCOO]-	192.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cohumulone	CC(C)C(=O)C1=C(O)C(O)(CC=C(C)C)C(O)=C(CC=C(C)C)C1=O	4021.1	Standard polar	33892256
Cohumulone	CC(C)C(=O)C1=C(O)C(O)(CC=C(C)C)C(O)=C(CC=C(C)C)C1=O	2161.5	Standard non polar	33892256
Cohumulone	CC(C)C(=O)C1=C(O)C(O)(CC=C(C)C)C(O)=C(CC=C(C)C)C1=O	2231.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cohumulone,1TMS,isomer #1	CC(C)=CCC1=C(O)C(O)(CC=C(C)C)C(O[Si](C)(C)C)=C(C(=O)C(C)C)C1=O	2331.9	Semi standard non polar	33892256
Cohumulone,1TMS,isomer #2	CC(C)=CCC1=C(O)C(CC=C(C)C)(O[Si](C)(C)C)C(O)=C(C(=O)C(C)C)C1=O	2361.0	Semi standard non polar	33892256
Cohumulone,1TMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C)C(O)(CC=C(C)C)C(O)=C(C(=O)C(C)C)C1=O	2347.3	Semi standard non polar	33892256
Cohumulone,1TMS,isomer #4	CC(C)=CCC1=C(O)C(O)(CC=C(C)C)C(O)=C(C(O[Si](C)(C)C)=C(C)C)C1=O	2394.3	Semi standard non polar	33892256
Cohumulone,2TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C(O)(CC=C(C)C)C(O[Si](C)(C)C)=C(C(=O)C(C)C)C1=O	2403.8	Semi standard non polar	33892256
Cohumulone,2TMS,isomer #2	CC(C)=CCC1=C(O)C(CC=C(C)C)(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)C(C)C)C1=O	2410.2	Semi standard non polar	33892256
Cohumulone,2TMS,isomer #3	CC(C)=CCC1=C(O)C(O)(CC=C(C)C)C(O[Si](C)(C)C)=C(C(O[Si](C)(C)C)=C(C)C)C1=O	2428.5	Semi standard non polar	33892256
Cohumulone,2TMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C)C(CC=C(C)C)(O[Si](C)(C)C)C(O)=C(C(=O)C(C)C)C1=O	2416.9	Semi standard non polar	33892256
Cohumulone,2TMS,isomer #5	CC(C)=CCC1=C(O)C(CC=C(C)C)(O[Si](C)(C)C)C(O)=C(C(O[Si](C)(C)C)=C(C)C)C1=O	2453.3	Semi standard non polar	33892256
Cohumulone,2TMS,isomer #6	CC(C)=CCC1=C(O[Si](C)(C)C)C(O)(CC=C(C)C)C(O)=C(C(O[Si](C)(C)C)=C(C)C)C1=O	2432.8	Semi standard non polar	33892256
Cohumulone,3TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C(CC=C(C)C)(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)C(C)C)C1=O	2467.7	Semi standard non polar	33892256
Cohumulone,3TMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C)C(O)(CC=C(C)C)C(O[Si](C)(C)C)=C(C(O[Si](C)(C)C)=C(C)C)C1=O	2492.4	Semi standard non polar	33892256
Cohumulone,3TMS,isomer #3	CC(C)=CCC1=C(O)C(CC=C(C)C)(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(O[Si](C)(C)C)=C(C)C)C1=O	2488.3	Semi standard non polar	33892256
Cohumulone,3TMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C)C(CC=C(C)C)(O[Si](C)(C)C)C(O)=C(C(O[Si](C)(C)C)=C(C)C)C1=O	2480.1	Semi standard non polar	33892256
Cohumulone,4TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C(CC=C(C)C)(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(O[Si](C)(C)C)=C(C)C)C1=O	2537.2	Semi standard non polar	33892256
Cohumulone,4TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C(CC=C(C)C)(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(O[Si](C)(C)C)=C(C)C)C1=O	2619.6	Standard non polar	33892256
Cohumulone,1TBDMS,isomer #1	CC(C)=CCC1=C(O)C(O)(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)C(C)C)C1=O	2576.8	Semi standard non polar	33892256
Cohumulone,1TBDMS,isomer #2	CC(C)=CCC1=C(O)C(CC=C(C)C)(O[Si](C)(C)C(C)(C)C)C(O)=C(C(=O)C(C)C)C1=O	2603.7	Semi standard non polar	33892256
Cohumulone,1TBDMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(O)(CC=C(C)C)C(O)=C(C(=O)C(C)C)C1=O	2597.3	Semi standard non polar	33892256
Cohumulone,1TBDMS,isomer #4	CC(C)=CCC1=C(O)C(O)(CC=C(C)C)C(O)=C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)C1=O	2635.7	Semi standard non polar	33892256
Cohumulone,2TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(O)(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)C(C)C)C1=O	2882.8	Semi standard non polar	33892256
Cohumulone,2TBDMS,isomer #2	CC(C)=CCC1=C(O)C(CC=C(C)C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)C(C)C)C1=O	2878.9	Semi standard non polar	33892256
Cohumulone,2TBDMS,isomer #3	CC(C)=CCC1=C(O)C(O)(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)C1=O	2890.3	Semi standard non polar	33892256
Cohumulone,2TBDMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)(O[Si](C)(C)C(C)(C)C)C(O)=C(C(=O)C(C)C)C1=O	2886.8	Semi standard non polar	33892256
Cohumulone,2TBDMS,isomer #5	CC(C)=CCC1=C(O)C(CC=C(C)C)(O[Si](C)(C)C(C)(C)C)C(O)=C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)C1=O	2897.8	Semi standard non polar	33892256
Cohumulone,2TBDMS,isomer #6	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(O)(CC=C(C)C)C(O)=C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)C1=O	2900.4	Semi standard non polar	33892256
Cohumulone,3TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)C(C)C)C1=O	3128.4	Semi standard non polar	33892256
Cohumulone,3TBDMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(O)(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)C1=O	3162.8	Semi standard non polar	33892256
Cohumulone,3TBDMS,isomer #3	CC(C)=CCC1=C(O)C(CC=C(C)C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)C1=O	3127.7	Semi standard non polar	33892256
Cohumulone,3TBDMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)(O[Si](C)(C)C(C)(C)C)C(O)=C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)C1=O	3130.5	Semi standard non polar	33892256
Cohumulone,4TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)C1=O	3357.0	Semi standard non polar	33892256
Cohumulone,4TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)C1=O	3274.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cohumulone GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-6296000000-f7aac9a044c72abfbf1b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cohumulone GC-MS (3 TMS) - 70eV, Positive	splash10-0fdk-4000390000-2508d48c90b6e2daa88f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cohumulone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cohumulone 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 - Cohumulone 10V, Positive-QTOF	splash10-052b-1029000000-269896b96018664c311b	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cohumulone 20V, Positive-QTOF	splash10-06ec-9056000000-131ecd52d193e326118b	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cohumulone 40V, Positive-QTOF	splash10-01c0-9120000000-f0c7dc7946045fd79838	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cohumulone 10V, Negative-QTOF	splash10-002b-0069000000-17f298d892b9b22a4bfc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cohumulone 20V, Negative-QTOF	splash10-004i-4294000000-f7fdbaac4875986052b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cohumulone 40V, Negative-QTOF	splash10-00e9-9661000000-78b93502276da6d16522	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cohumulone 10V, Negative-QTOF	splash10-0002-0009000000-b5de9bdc9ef169980099	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cohumulone 20V, Negative-QTOF	splash10-0002-0039000000-424d04734914e3854319	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cohumulone 40V, Negative-QTOF	splash10-0bt9-6192000000-6e6a1f70e59b52a2390b	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cohumulone 10V, Positive-QTOF	splash10-0002-0009000000-b2e86beba256b277030f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cohumulone 20V, Positive-QTOF	splash10-0002-2219000000-b7403b9322a49d89ee74	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cohumulone 40V, Positive-QTOF	splash10-00kf-9200000000-4eaff69265de2c03eb9a	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
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

FDB012213

KNApSAcK ID

C00035567

Chemspider ID

19994349

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1440701

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 Cohumulone (HMDB0033981)

MOL for HMDB0033981 (Cohumulone)

3D MOL for HMDB0033981 (Cohumulone)

3D SDF for HMDB0033981 (Cohumulone)

3D-SDF for HMDB0033981 (Cohumulone)

PDB for HMDB0033981 (Cohumulone)

3D PDB for HMDB0033981 (Cohumulone)

SMILES for HMDB0033981 (Cohumulone)

INCHI for HMDB0033981 (Cohumulone)

Structure for HMDB0033981 (Cohumulone)

3D Structure for HMDB0033981 (Cohumulone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra