Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:04 UTC

Update Date

2022-03-07 02:52:26 UTC

HMDB ID

HMDB0030147

Secondary Accession Numbers

HMDB30147

Metabolite Identification

Common Name

Prehumulone

Description

Prehumulone belongs to the class of organic compounds known as m-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 3-position, respectively. Based on a literature review very few articles have been published on Prehumulone.

Structure

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

  Mrv0541 05061305022D          

 27 27  0  0  0  0            999 V2000
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    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
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182    1.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610    1.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    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
    0.0000   -3.3000    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
   -0.4663    0.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966   -0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    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
   -0.7485    0.9450    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    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
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -1.3808    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 11  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  7  2  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  8  1  0  0  0  0
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
 15 11  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 16  1  0  0  0  0
 21 18  2  0  0  0  0
 22 12  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 17  2  0  0  0  0
 24 19  2  0  0  0  0
 25 20  2  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
M  END

HMDB0030147
     RDKit          3D
Prehumulone
 59 59  0  0  0  0  0  0  0  0999 V2000
   -2.5715   -4.4105   -0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5437   -3.2913   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205   -3.3878   -1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356   -2.2020    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -2.1111    0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489   -0.9404   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606   -0.8458    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8707   -1.7579    1.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810    0.3648    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428    0.3303    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356    1.4244   -0.2346 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -0.8869    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7814   -0.5541    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6653   -1.7174    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4726   -2.2060    2.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1022   -1.2541    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201    1.4650   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723    2.5919   -0.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596    1.5737   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057    1.6557   -1.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233    2.8630    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8509    3.1374    0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3664    4.2183   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4619    5.1780   -0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8318    4.5092   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    0.3757    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959    0.3202    1.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0782   -5.2690   -1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299   -4.0165   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761   -4.7316    0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5342   -4.0379   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3830   -2.3673   -1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9104   -3.7552   -2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8419   -1.3969    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811   -1.8815    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1686   -3.0204    0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0973   -1.0179   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353   -1.6848   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0780   -1.2727    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0640    0.2958    0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784   -0.2588   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124   -2.5217   -0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3259   -2.8725    2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4249   -1.3295    2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519   -2.7800    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8176   -2.0059    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3425   -0.9803   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2486   -0.3093    1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439    2.8180   -1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366    1.1339   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388    2.7991    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889    3.6652   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5329    2.4513    0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124    6.0592   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071    5.5089   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8948    4.6565   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3590    3.5237   -0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0649    5.1208   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0968    5.0344    0.8499 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  9 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 19 26  1  0
 26 27  2  0
 26  6  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 18 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
M  END

  Mrv0541 05061305022D          

 27 27  0  0  0  0            999 V2000
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    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
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182    1.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610    1.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    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
    0.0000   -3.3000    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
   -0.4663    0.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966   -0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    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
   -0.7485    0.9450    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    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
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -1.3808    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 11  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  7  2  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  8  1  0  0  0  0
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
 15 11  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 16  1  0  0  0  0
 21 18  2  0  0  0  0
 22 12  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 17  2  0  0  0  0
 24 19  2  0  0  0  0
 25 20  2  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030147

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O5/c1-13(2)7-9-16-19(24)18(17(23)10-8-14(3)4)21(26)22(27,20(16)25)12-11-15(5)6/h7,11,14,16,26-27H,8-10,12H2,1-6H3

> <INCHI_KEY>
RWECBKPOUYVUPL-UHFFFAOYSA-N

> <FORMULA>
C22H32O5

> <MOLECULAR_WEIGHT>
376.4865

> <EXACT_MASS>
376.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.493783049835145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6-dihydroxy-2,6-bis(3-methylbut-2-en-1-yl)-4-(4-methylpentanoyl)cyclohex-4-ene-1,3-dione

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
4.710287032

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.532631691325435

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6829795273283712

> <JCHEM_PKA_STRONGEST_BASIC>
-4.243927871200712

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
108.88129999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6-dihydroxy-2,6-bis(3-methylbut-2-en-1-yl)-4-(4-methylpentanoyl)cyclohex-4-ene-1,3-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030147
     RDKit          3D
Prehumulone
 59 59  0  0  0  0  0  0  0  0999 V2000
   -2.5715   -4.4105   -0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5437   -3.2913   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205   -3.3878   -1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356   -2.2020    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -2.1111    0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489   -0.9404   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606   -0.8458    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8707   -1.7579    1.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810    0.3648    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428    0.3303    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356    1.4244   -0.2346 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -0.8869    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7814   -0.5541    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6653   -1.7174    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4726   -2.2060    2.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1022   -1.2541    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201    1.4650   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723    2.5919   -0.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596    1.5737   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057    1.6557   -1.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233    2.8630    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8509    3.1374    0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3664    4.2183   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4619    5.1780   -0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8318    4.5092   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    0.3757    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959    0.3202    1.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0782   -5.2690   -1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299   -4.0165   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761   -4.7316    0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5342   -4.0379   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3830   -2.3673   -1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9104   -3.7552   -2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8419   -1.3969    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811   -1.8815    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1686   -3.0204    0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0973   -1.0179   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353   -1.6848   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0780   -1.2727    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0640    0.2958    0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784   -0.2588   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124   -2.5217   -0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3259   -2.8725    2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4249   -1.3295    2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519   -2.7800    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8176   -2.0059    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3425   -0.9803   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2486   -0.3093    1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439    2.8180   -1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366    1.1339   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388    2.7991    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889    3.6652   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5329    2.4513    0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124    6.0592   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071    5.5089   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8948    4.6565   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3590    3.5237   -0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0649    5.1208   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0968    5.0344    0.8499 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  9 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 19 26  1  0
 26 27  2  0
 26  6  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 18 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.407   2.944   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.914   2.031   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.870   0.317   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.860  -0.863   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.397   1.764   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -1.540   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       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.850  -2.577   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   14                                                            
CONECT    5   15                                                            
CONECT    6   15                                                            
CONECT    7    9   13                                                       
CONECT    8   10   14                                                       
CONECT    9    7   16                                                       
CONECT   10    8   17                                                       
CONECT   11   12   15                                                       
CONECT   12   11   22                                                       
CONECT   13    1    2    7                                                  
CONECT   14    3    4    8                                                  
CONECT   15    5    6   11                                                  
CONECT   16    9   19   20                                                  
CONECT   17   10   18   23                                                  
CONECT   18   17   19   21                                                  
CONECT   19   16   18   24                                                  
CONECT   20   16   22   25                                                  
CONECT   21   18   22   26                                                  
CONECT   22   12   20   21   27                                             
CONECT   23   17                                                            
CONECT   24   19                                                            
CONECT   25   20                                                            
CONECT   26   21                                                            
CONECT   27   22                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

COMPND    HMDB0030147
HETATM    1  C1  UNL     1      -2.572  -4.410  -0.789  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.544  -3.291  -0.610  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.920  -3.388  -1.118  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.136  -2.202   0.021  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.725  -2.111   0.538  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.049  -0.940  -0.133  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.361  -0.846   0.363  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.871  -1.758   1.014  1.00  0.00           O  
HETATM    9  C8  UNL     1       1.081   0.365   0.038  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.543   0.330   0.065  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.136   1.424  -0.235  1.00  0.00           O  
HETATM   12  C10 UNL     1       3.309  -0.887   0.415  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.781  -0.554   0.277  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.665  -1.717   0.608  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.473  -2.206   2.027  1.00  0.00           C  
HETATM   16  C14 UNL     1       7.102  -1.254   0.478  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.420   1.465  -0.272  1.00  0.00           C  
HETATM   18  O3  UNL     1       1.172   2.592  -0.574  1.00  0.00           O  
HETATM   19  C16 UNL     1      -1.060   1.574  -0.319  1.00  0.00           C  
HETATM   20  O4  UNL     1      -1.406   1.656  -1.687  1.00  0.00           O  
HETATM   21  C17 UNL     1      -1.423   2.863   0.384  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.851   3.137   0.432  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.366   4.218  -0.111  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.462   5.178  -0.788  1.00  0.00           C  
HETATM   25  C21 UNL     1      -4.832   4.509  -0.066  1.00  0.00           C  
HETATM   26  C22 UNL     1      -1.664   0.376   0.269  1.00  0.00           C  
HETATM   27  O5  UNL     1      -2.596   0.320   1.038  1.00  0.00           O  
HETATM   28  H1  UNL     1      -3.078  -5.269  -1.303  1.00  0.00           H  
HETATM   29  H2  UNL     1      -1.730  -4.017  -1.376  1.00  0.00           H  
HETATM   30  H3  UNL     1      -2.276  -4.732   0.243  1.00  0.00           H  
HETATM   31  H4  UNL     1      -5.534  -4.038  -0.489  1.00  0.00           H  
HETATM   32  H5  UNL     1      -5.383  -2.367  -1.148  1.00  0.00           H  
HETATM   33  H6  UNL     1      -4.910  -3.755  -2.164  1.00  0.00           H  
HETATM   34  H7  UNL     1      -3.842  -1.397   0.148  1.00  0.00           H  
HETATM   35  H8  UNL     1      -1.781  -1.881   1.621  1.00  0.00           H  
HETATM   36  H9  UNL     1      -1.169  -3.020   0.314  1.00  0.00           H  
HETATM   37  H10 UNL     1      -1.097  -1.018  -1.228  1.00  0.00           H  
HETATM   38  H11 UNL     1       3.035  -1.685  -0.301  1.00  0.00           H  
HETATM   39  H12 UNL     1       3.078  -1.273   1.432  1.00  0.00           H  
HETATM   40  H13 UNL     1       5.064   0.296   0.926  1.00  0.00           H  
HETATM   41  H14 UNL     1       4.978  -0.259  -0.765  1.00  0.00           H  
HETATM   42  H15 UNL     1       5.512  -2.522  -0.137  1.00  0.00           H  
HETATM   43  H16 UNL     1       6.326  -2.873   2.263  1.00  0.00           H  
HETATM   44  H17 UNL     1       5.425  -1.329   2.695  1.00  0.00           H  
HETATM   45  H18 UNL     1       4.552  -2.780   2.173  1.00  0.00           H  
HETATM   46  H19 UNL     1       7.818  -2.006   0.854  1.00  0.00           H  
HETATM   47  H20 UNL     1       7.343  -0.980  -0.587  1.00  0.00           H  
HETATM   48  H21 UNL     1       7.249  -0.309   1.057  1.00  0.00           H  
HETATM   49  H22 UNL     1       1.344   2.818  -1.546  1.00  0.00           H  
HETATM   50  H23 UNL     1      -0.737   1.134  -2.196  1.00  0.00           H  
HETATM   51  H24 UNL     1      -0.939   2.799   1.387  1.00  0.00           H  
HETATM   52  H25 UNL     1      -0.889   3.665  -0.157  1.00  0.00           H  
HETATM   53  H26 UNL     1      -3.533   2.451   0.922  1.00  0.00           H  
HETATM   54  H27 UNL     1      -3.012   6.059  -1.187  1.00  0.00           H  
HETATM   55  H28 UNL     1      -1.707   5.509  -0.048  1.00  0.00           H  
HETATM   56  H29 UNL     1      -1.895   4.657  -1.601  1.00  0.00           H  
HETATM   57  H30 UNL     1      -5.359   3.524  -0.126  1.00  0.00           H  
HETATM   58  H31 UNL     1      -5.065   5.121  -0.962  1.00  0.00           H  
HETATM   59  H32 UNL     1      -5.097   5.034   0.850  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    4    4
CONECT    3   31   32   33
CONECT    4    5   34
CONECT    5    6   35   36
CONECT    6    7   26   37
CONECT    7    8    8    9
CONECT    9   10   17   17
CONECT   10   11   11   12
CONECT   12   13   38   39
CONECT   13   14   40   41
CONECT   14   15   16   42
CONECT   15   43   44   45
CONECT   16   46   47   48
CONECT   17   18   19
CONECT   18   49
CONECT   19   20   21   26
CONECT   20   50
CONECT   21   22   51   52
CONECT   22   23   23   53
CONECT   23   24   25
CONECT   24   54   55   56
CONECT   25   57   58   59
CONECT   26   27   27
END

HMDB0030147
     RDKit          3D
Prehumulone
 59 59  0  0  0  0  0  0  0  0999 V2000
   -2.5715   -4.4105   -0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5437   -3.2913   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205   -3.3878   -1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356   -2.2020    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -2.1111    0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489   -0.9404   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606   -0.8458    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8707   -1.7579    1.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810    0.3648    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428    0.3303    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356    1.4244   -0.2346 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -0.8869    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7814   -0.5541    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6653   -1.7174    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4726   -2.2060    2.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1022   -1.2541    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201    1.4650   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723    2.5919   -0.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596    1.5737   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057    1.6557   -1.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233    2.8630    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8509    3.1374    0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3664    4.2183   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4619    5.1780   -0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8318    4.5092   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    0.3757    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959    0.3202    1.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0782   -5.2690   -1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299   -4.0165   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761   -4.7316    0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5342   -4.0379   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3830   -2.3673   -1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9104   -3.7552   -2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8419   -1.3969    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811   -1.8815    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1686   -3.0204    0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0973   -1.0179   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353   -1.6848   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0780   -1.2727    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0640    0.2958    0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784   -0.2588   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124   -2.5217   -0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3259   -2.8725    2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4249   -1.3295    2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519   -2.7800    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8176   -2.0059    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3425   -0.9803   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2486   -0.3093    1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439    2.8180   -1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366    1.1339   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388    2.7991    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889    3.6652   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5329    2.4513    0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124    6.0592   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071    5.5089   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8948    4.6565   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3590    3.5237   -0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0649    5.1208   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0968    5.0344    0.8499 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  9 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 19 26  1  0
 26 27  2  0
 26  6  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 18 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₃₂O₅

Average Molecular Weight

376.4865

Monoisotopic Molecular Weight

376.224974134

IUPAC Name

5,6-dihydroxy-2,6-bis(3-methylbut-2-en-1-yl)-4-(4-methylpentanoyl)cyclohex-4-ene-1,3-dione

Traditional Name

5,6-dihydroxy-2,6-bis(3-methylbut-2-en-1-yl)-4-(4-methylpentanoyl)cyclohex-4-ene-1,3-dione

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C22H32O5/c1-13(2)7-9-16-19(24)18(17(23)10-8-14(3)4)21(26)22(27,20(16)25)12-11-15(5)6/h7,11,14,16,26-27H,8-10,12H2,1-6H3

InChI Key

RWECBKPOUYVUPL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as m-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 3-position, respectively.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

M-benzoquinones

Alternative Parents

Substituents

M-benzoquinone
Cyclohexenone
1,3-diketone
1,3-dicarbonyl compound
Acyloin
Vinylogous acid
Tertiary alcohol
Enol
Organic oxide
Hydrocarbon derivative
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030147)
Cell membrane (HMDB: HMDB0030147)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030147)

Source

Endogenous

Endogenous (HMDB: HMDB0030147)

Exogenous

Food

Food (HMDB: HMDB0030147)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Exogenous (HMDB: HMDB0030147)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.03 g/L	ALOGPS
logP	2.75	ALOGPS
logP	4.71	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	0.68	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	108.88 m³·mol⁻¹	ChemAxon
Polarizability	42.49 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]+	202.182	30932474
DeepCCS	[M-H]-	199.338	30932474
DeepCCS	[M-2H]-	234.116	30932474
DeepCCS	[M+Na]+	209.453	30932474
AllCCS	[M+H]+	192.7	32859911
AllCCS	[M+H-H2O]+	190.2	32859911
AllCCS	[M+NH4]+	195.0	32859911
AllCCS	[M+Na]+	195.7	32859911
AllCCS	[M-H]-	198.3	32859911
AllCCS	[M+Na-2H]-	199.4	32859911
AllCCS	[M+HCOO]-	200.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Prehumulone	CC(C)CCC(=O)C1=C(O)C(O)(CC=C(C)C)C(=O)C(CC=C(C)C)C1=O	3769.1	Standard polar	33892256
Prehumulone	CC(C)CCC(=O)C1=C(O)C(O)(CC=C(C)C)C(=O)C(CC=C(C)C)C1=O	2312.2	Standard non polar	33892256
Prehumulone	CC(C)CCC(=O)C1=C(O)C(O)(CC=C(C)C)C(=O)C(CC=C(C)C)C1=O	2307.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Prehumulone,1TMS,isomer #1	CC(C)=CCC1C(=O)C(C(=O)CCC(C)C)=C(O[Si](C)(C)C)C(O)(CC=C(C)C)C1=O	2579.6	Semi standard non polar	33892256
Prehumulone,1TMS,isomer #2	CC(C)=CCC1C(=O)C(C(=O)CCC(C)C)=C(O)C(CC=C(C)C)(O[Si](C)(C)C)C1=O	2600.1	Semi standard non polar	33892256
Prehumulone,1TMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C)C(O)(CC=C(C)C)C(O)=C(C(=O)CCC(C)C)C1=O	2540.5	Semi standard non polar	33892256
Prehumulone,1TMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C)C(C(=O)CCC(C)C)=C(O)C(O)(CC=C(C)C)C1=O	2559.2	Semi standard non polar	33892256
Prehumulone,1TMS,isomer #5	CC(C)=CCC1C(=O)C(C(=CCC(C)C)O[Si](C)(C)C)=C(O)C(O)(CC=C(C)C)C1=O	2668.5	Semi standard non polar	33892256
Prehumulone,2TMS,isomer #1	CC(C)=CCC1C(=O)C(C(=O)CCC(C)C)=C(O[Si](C)(C)C)C(CC=C(C)C)(O[Si](C)(C)C)C1=O	2639.9	Semi standard non polar	33892256
Prehumulone,2TMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C)C(C(=O)CCC(C)C)=C(O[Si](C)(C)C)C(O)(CC=C(C)C)C1=O	2590.5	Semi standard non polar	33892256
Prehumulone,2TMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C)C(O)(CC=C(C)C)C(O[Si](C)(C)C)=C(C(=O)CCC(C)C)C1=O	2590.8	Semi standard non polar	33892256
Prehumulone,2TMS,isomer #4	CC(C)=CCC1C(=O)C(C(=CCC(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)(CC=C(C)C)C1=O	2668.8	Semi standard non polar	33892256
Prehumulone,2TMS,isomer #5	CC(C)=CCC1=C(O[Si](C)(C)C)C(C(=O)CCC(C)C)=C(O)C(CC=C(C)C)(O[Si](C)(C)C)C1=O	2611.7	Semi standard non polar	33892256
Prehumulone,2TMS,isomer #6	CC(C)=CCC1=C(O[Si](C)(C)C)C(CC=C(C)C)(O[Si](C)(C)C)C(O)=C(C(=O)CCC(C)C)C1=O	2613.0	Semi standard non polar	33892256
Prehumulone,2TMS,isomer #7	CC(C)=CCC1C(=O)C(C(=CCC(C)C)O[Si](C)(C)C)=C(O)C(CC=C(C)C)(O[Si](C)(C)C)C1=O	2684.0	Semi standard non polar	33892256
Prehumulone,2TMS,isomer #8	CC(C)=CCC1=C(O[Si](C)(C)C)C(O)(CC=C(C)C)C(O)=C(C(=CCC(C)C)O[Si](C)(C)C)C1=O	2637.2	Semi standard non polar	33892256
Prehumulone,2TMS,isomer #9	CC(C)=CCC1=C(O[Si](C)(C)C)C(C(=CCC(C)C)O[Si](C)(C)C)=C(O)C(O)(CC=C(C)C)C1=O	2662.7	Semi standard non polar	33892256
Prehumulone,3TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C(C(=O)CCC(C)C)=C(O[Si](C)(C)C)C(CC=C(C)C)(O[Si](C)(C)C)C1=O	2632.3	Semi standard non polar	33892256
Prehumulone,3TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C(C(=O)CCC(C)C)=C(O[Si](C)(C)C)C(CC=C(C)C)(O[Si](C)(C)C)C1=O	2661.2	Standard non polar	33892256
Prehumulone,3TMS,isomer #2	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)CCC(C)C)C1=O	2645.7	Semi standard non polar	33892256
Prehumulone,3TMS,isomer #2	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)CCC(C)C)C1=O	2669.0	Standard non polar	33892256
Prehumulone,3TMS,isomer #3	CC(C)=CCC1C(=O)C(C(=CCC(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(CC=C(C)C)(O[Si](C)(C)C)C1=O	2699.2	Semi standard non polar	33892256
Prehumulone,3TMS,isomer #3	CC(C)=CCC1C(=O)C(C(=CCC(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(CC=C(C)C)(O[Si](C)(C)C)C1=O	2736.6	Standard non polar	33892256
Prehumulone,3TMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C)C(C(=CCC(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)(CC=C(C)C)C1=O	2655.3	Semi standard non polar	33892256
Prehumulone,3TMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C)C(C(=CCC(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)(CC=C(C)C)C1=O	2653.9	Standard non polar	33892256
Prehumulone,3TMS,isomer #5	CC(C)=CCC1=C(O[Si](C)(C)C)C(O)(CC=C(C)C)C(O[Si](C)(C)C)=C(C(=CCC(C)C)O[Si](C)(C)C)C1=O	2667.3	Semi standard non polar	33892256
Prehumulone,3TMS,isomer #5	CC(C)=CCC1=C(O[Si](C)(C)C)C(O)(CC=C(C)C)C(O[Si](C)(C)C)=C(C(=CCC(C)C)O[Si](C)(C)C)C1=O	2666.4	Standard non polar	33892256
Prehumulone,3TMS,isomer #6	CC(C)=CCC1=C(O[Si](C)(C)C)C(C(=CCC(C)C)O[Si](C)(C)C)=C(O)C(CC=C(C)C)(O[Si](C)(C)C)C1=O	2689.5	Semi standard non polar	33892256
Prehumulone,3TMS,isomer #6	CC(C)=CCC1=C(O[Si](C)(C)C)C(C(=CCC(C)C)O[Si](C)(C)C)=C(O)C(CC=C(C)C)(O[Si](C)(C)C)C1=O	2707.9	Standard non polar	33892256
Prehumulone,3TMS,isomer #7	CC(C)=CCC1=C(O[Si](C)(C)C)C(CC=C(C)C)(O[Si](C)(C)C)C(O)=C(C(=CCC(C)C)O[Si](C)(C)C)C1=O	2665.8	Semi standard non polar	33892256
Prehumulone,3TMS,isomer #7	CC(C)=CCC1=C(O[Si](C)(C)C)C(CC=C(C)C)(O[Si](C)(C)C)C(O)=C(C(=CCC(C)C)O[Si](C)(C)C)C1=O	2715.1	Standard non polar	33892256
Prehumulone,4TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C(C(=CCC(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(CC=C(C)C)(O[Si](C)(C)C)C1=O	2679.0	Semi standard non polar	33892256
Prehumulone,4TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C(C(=CCC(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(CC=C(C)C)(O[Si](C)(C)C)C1=O	2749.6	Standard non polar	33892256
Prehumulone,4TMS,isomer #2	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(=CCC(C)C)O[Si](C)(C)C)C1=O	2683.5	Semi standard non polar	33892256
Prehumulone,4TMS,isomer #2	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(=CCC(C)C)O[Si](C)(C)C)C1=O	2764.6	Standard non polar	33892256
Prehumulone,1TBDMS,isomer #1	CC(C)=CCC1C(=O)C(C(=O)CCC(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)(CC=C(C)C)C1=O	2824.9	Semi standard non polar	33892256
Prehumulone,1TBDMS,isomer #2	CC(C)=CCC1C(=O)C(C(=O)CCC(C)C)=C(O)C(CC=C(C)C)(O[Si](C)(C)C(C)(C)C)C1=O	2834.0	Semi standard non polar	33892256
Prehumulone,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)CCC(C)C)C1=O	2789.3	Semi standard non polar	33892256
Prehumulone,1TBDMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(C(=O)CCC(C)C)=C(O)C(O)(CC=C(C)C)C1=O	2797.8	Semi standard non polar	33892256
Prehumulone,1TBDMS,isomer #5	CC(C)=CCC1C(=O)C(C(=CCC(C)C)O[Si](C)(C)C(C)(C)C)=C(O)C(O)(CC=C(C)C)C1=O	2885.3	Semi standard non polar	33892256
Prehumulone,2TBDMS,isomer #1	CC(C)=CCC1C(=O)C(C(=O)CCC(C)C)=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)(O[Si](C)(C)C(C)(C)C)C1=O	3097.5	Semi standard non polar	33892256
Prehumulone,2TBDMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(C(=O)CCC(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)(CC=C(C)C)C1=O	3046.2	Semi standard non polar	33892256
Prehumulone,2TBDMS,isomer #3	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)CCC(C)C)C1=O	3050.0	Semi standard non polar	33892256
Prehumulone,2TBDMS,isomer #4	CC(C)=CCC1C(=O)C(C(=CCC(C)C)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)(CC=C(C)C)C1=O	3120.7	Semi standard non polar	33892256
Prehumulone,2TBDMS,isomer #5	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(C(=O)CCC(C)C)=C(O)C(CC=C(C)C)(O[Si](C)(C)C(C)(C)C)C1=O	3065.1	Semi standard non polar	33892256
Prehumulone,2TBDMS,isomer #6	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)CCC(C)C)C1=O	3066.3	Semi standard non polar	33892256
Prehumulone,2TBDMS,isomer #7	CC(C)=CCC1C(=O)C(C(=CCC(C)C)O[Si](C)(C)C(C)(C)C)=C(O)C(CC=C(C)C)(O[Si](C)(C)C(C)(C)C)C1=O	3121.8	Semi standard non polar	33892256
Prehumulone,2TBDMS,isomer #8	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(O)(CC=C(C)C)C(O)=C(C(=CCC(C)C)O[Si](C)(C)C(C)(C)C)C1=O	3090.8	Semi standard non polar	33892256
Prehumulone,2TBDMS,isomer #9	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(C(=CCC(C)C)O[Si](C)(C)C(C)(C)C)=C(O)C(O)(CC=C(C)C)C1=O	3103.2	Semi standard non polar	33892256
Prehumulone,3TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(C(=O)CCC(C)C)=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)(O[Si](C)(C)C(C)(C)C)C1=O	3283.7	Semi standard non polar	33892256
Prehumulone,3TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(C(=O)CCC(C)C)=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)(O[Si](C)(C)C(C)(C)C)C1=O	3166.3	Standard non polar	33892256
Prehumulone,3TBDMS,isomer #2	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)CCC(C)C)C1=O	3302.4	Semi standard non polar	33892256
Prehumulone,3TBDMS,isomer #2	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)CCC(C)C)C1=O	3174.7	Standard non polar	33892256
Prehumulone,3TBDMS,isomer #3	CC(C)=CCC1C(=O)C(C(=CCC(C)C)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)(O[Si](C)(C)C(C)(C)C)C1=O	3350.1	Semi standard non polar	33892256
Prehumulone,3TBDMS,isomer #3	CC(C)=CCC1C(=O)C(C(=CCC(C)C)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)(O[Si](C)(C)C(C)(C)C)C1=O	3268.3	Standard non polar	33892256
Prehumulone,3TBDMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(C(=CCC(C)C)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)(CC=C(C)C)C1=O	3316.0	Semi standard non polar	33892256
Prehumulone,3TBDMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(C(=CCC(C)C)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)(CC=C(C)C)C1=O	3177.2	Standard non polar	33892256
Prehumulone,3TBDMS,isomer #5	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(=CCC(C)C)O[Si](C)(C)C(C)(C)C)C1=O	3337.5	Semi standard non polar	33892256
Prehumulone,3TBDMS,isomer #5	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(=CCC(C)C)O[Si](C)(C)C(C)(C)C)C1=O	3197.1	Standard non polar	33892256
Prehumulone,3TBDMS,isomer #6	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(C(=CCC(C)C)O[Si](C)(C)C(C)(C)C)=C(O)C(CC=C(C)C)(O[Si](C)(C)C(C)(C)C)C1=O	3318.3	Semi standard non polar	33892256
Prehumulone,3TBDMS,isomer #6	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(C(=CCC(C)C)O[Si](C)(C)C(C)(C)C)=C(O)C(CC=C(C)C)(O[Si](C)(C)C(C)(C)C)C1=O	3238.1	Standard non polar	33892256
Prehumulone,3TBDMS,isomer #7	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(=CCC(C)C)O[Si](C)(C)C(C)(C)C)C1=O	3308.5	Semi standard non polar	33892256
Prehumulone,3TBDMS,isomer #7	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(=CCC(C)C)O[Si](C)(C)C(C)(C)C)C1=O	3252.9	Standard non polar	33892256
Prehumulone,4TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(C(=CCC(C)C)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)(O[Si](C)(C)C(C)(C)C)C1=O	3500.5	Semi standard non polar	33892256
Prehumulone,4TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(C(=CCC(C)C)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)(O[Si](C)(C)C(C)(C)C)C1=O	3401.1	Standard non polar	33892256
Prehumulone,4TBDMS,isomer #2	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(=CCC(C)C)O[Si](C)(C)C(C)(C)C)C1=O	3516.6	Semi standard non polar	33892256
Prehumulone,4TBDMS,isomer #2	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(=CCC(C)C)O[Si](C)(C)C(C)(C)C)C1=O	3414.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Prehumulone GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fv-6379000000-102b678e4ce279006928	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prehumulone GC-MS (2 TMS) - 70eV, Positive	splash10-0a4i-8000980000-7a7dc999906484dbebea	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prehumulone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prehumulone 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 - Prehumulone 10V, Positive-QTOF	splash10-056r-1009000000-0ab5edfb6f3fc259d9e3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prehumulone 20V, Positive-QTOF	splash10-0aor-6039000000-dd7fd4312c21a9180a2b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prehumulone 40V, Positive-QTOF	splash10-00lr-9021000000-bf8d818649dad9656fa8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prehumulone 10V, Negative-QTOF	splash10-004i-0029000000-50a061fec8cd139bde6d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prehumulone 20V, Negative-QTOF	splash10-004i-3396000000-ab133cc179783aefcd40	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prehumulone 40V, Negative-QTOF	splash10-03ka-7984000000-3af39720253a6c74a1f5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prehumulone 10V, Positive-QTOF	splash10-004i-0009000000-3746df082eb2a0f5b9ed	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prehumulone 20V, Positive-QTOF	splash10-004i-2219000000-6c135138842b350e62e7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prehumulone 40V, Positive-QTOF	splash10-06rx-9200000000-3050c5f98963450390e7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prehumulone 10V, Negative-QTOF	splash10-004i-0009000000-3a1451db94076fb251f2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prehumulone 20V, Negative-QTOF	splash10-004i-0019000000-79e508679861eb8ce36b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prehumulone 40V, Negative-QTOF	splash10-056s-9111000000-6ebf5854c2dec7447e8d	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

FDB001955

KNApSAcK ID

C00052798

Chemspider ID

35013146

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750969

PDB ID

Not Available

ChEBI ID

174986

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Prehumulone (HMDB0030147)

MOL for HMDB0030147 (Prehumulone)

3D MOL for HMDB0030147 (Prehumulone)

3D SDF for HMDB0030147 (Prehumulone)

3D-SDF for HMDB0030147 (Prehumulone)

PDB for HMDB0030147 (Prehumulone)

3D PDB for HMDB0030147 (Prehumulone)

SMILES for HMDB0030147 (Prehumulone)

INCHI for HMDB0030147 (Prehumulone)

Structure for HMDB0030147 (Prehumulone)

3D Structure for HMDB0030147 (Prehumulone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra