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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:31 UTC

Update Date

2022-03-07 02:52:24 UTC

HMDB ID

HMDB0030064

Secondary Accession Numbers

HMDB30064

Metabolite Identification

Common Name

Cohulupone

Description

Cohulupone belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. Cohulupone has been detected, but not quantified in, alcoholic beverages. This could make cohulupone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cohulupone.

Structure

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

HMDB0030064
     RDKit          3D
Cohulupone
 49 49  0  0  0  0  0  0  0  0999 V2000
   -2.1359   -3.4566   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3299   -3.2908    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791   -4.4511    1.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519   -2.1578    1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520   -0.9640    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835    0.2656    0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246    1.3964    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5245    2.6642    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069    3.2740   -0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4079    2.6960   -2.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943    4.5572   -1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671    0.5745    2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8613    0.9634    3.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383    0.3442    1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483    0.1034    2.4820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173    0.4572    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903   -0.4129   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499   -1.2749   -1.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074   -0.2884   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3236   -1.3244   -0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769    1.0764   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258   -0.0014   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945   -0.5037   -1.3066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744   -3.0798   -0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644   -4.5406   -0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -3.0112   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154   -5.0470    1.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1993   -5.0971    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   -4.0689    1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460   -2.0838    2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7936   -0.7290    1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154   -1.1482    0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834    1.5594    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913    1.0493   -0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365    3.1051    1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0047    1.7128   -2.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969    3.3793   -2.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624    2.4778   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436    4.7001   -2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235    4.5590   -0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    5.4384   -0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816    1.5348   -0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945   -0.4579    1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -0.9032   -1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -1.5940   -1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4732   -2.2428   -0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7005    1.3735   -1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862    1.0298   -0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    1.8378    0.3526 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  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 16 22  1  0
 22 23  2  0
 22  6  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 16 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
M  END


  Mrv0541 05061304592D          

 23 23  0  0  0  0            999 V2000
   -2.1503    1.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883    2.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    1.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2239    2.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857    0.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433    2.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788    2.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  7  2  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  2  0  0  0  0
 13  5  1  0  0  0  0
 13  6  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19  9  1  0  0  0  0
 19 10  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  2  0  0  0  0
 21 16  2  0  0  0  0
 22 17  2  0  0  0  0
 23 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030064

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=O)C1C(=O)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O4/c1-11(2)7-9-19(10-8-12(3)4)17(22)14(15(20)13(5)6)16(21)18(19)23/h7-8,13-14H,9-10H2,1-6H3

> <INCHI_KEY>
HMEGPOIWNGKXBR-UHFFFAOYSA-N

> <FORMULA>
C19H26O4

> <MOLECULAR_WEIGHT>
318.4073

> <EXACT_MASS>
318.18310932

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.55828766415125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,3-bis(3-methylbut-2-en-1-yl)-5-(2-methylpropanoyl)cyclopentane-1,2,4-trione

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
5.570045930666668

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4177820231032952

> <JCHEM_PKA_STRONGEST_BASIC>
-7.566505598037045

> <JCHEM_POLAR_SURFACE_AREA>
68.28

> <JCHEM_REFRACTIVITY>
91.65929999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3-bis(3-methylbut-2-en-1-yl)-5-(2-methylpropanoyl)cyclopentane-1,2,4-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030064
     RDKit          3D
Cohulupone
 49 49  0  0  0  0  0  0  0  0999 V2000
   -2.1359   -3.4566   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3299   -3.2908    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791   -4.4511    1.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519   -2.1578    1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520   -0.9640    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835    0.2656    0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246    1.3964    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5245    2.6642    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069    3.2740   -0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4079    2.6960   -2.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943    4.5572   -1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671    0.5745    2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8613    0.9634    3.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383    0.3442    1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483    0.1034    2.4820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173    0.4572    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903   -0.4129   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499   -1.2749   -1.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074   -0.2884   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3236   -1.3244   -0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769    1.0764   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258   -0.0014   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945   -0.5037   -1.3066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744   -3.0798   -0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644   -4.5406   -0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -3.0112   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154   -5.0470    1.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1993   -5.0971    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   -4.0689    1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460   -2.0838    2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7936   -0.7290    1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154   -1.1482    0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834    1.5594    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913    1.0493   -0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365    3.1051    1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0047    1.7128   -2.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969    3.3793   -2.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624    2.4778   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436    4.7001   -2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235    4.5590   -0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    5.4384   -0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816    1.5348   -0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945   -0.4579    1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -0.9032   -1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -1.5940   -1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4732   -2.2428   -0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7005    1.3735   -1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862    1.0298   -0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    1.8378    0.3526 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  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 16 22  1  0
 22 23  2  0
 22  6  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 16 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  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      -4.014   3.728   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.031   5.513   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.133   3.728   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.151   5.513   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.052  -2.621   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.773   0.032   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.477   2.904   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.597   2.904   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.029   3.224   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.090   3.224   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.507   4.049   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.627   4.049   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.147  -1.375   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.011  -2.943   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.770   1.651   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   12                                                            
CONECT    5   13                                                            
CONECT    6   13                                                            
CONECT    7    9   11                                                       
CONECT    8   10   12                                                       
CONECT    9    7   19                                                       
CONECT   10    8   19                                                       
CONECT   11    1    2    7                                                  
CONECT   12    3    4    8                                                  
CONECT   13    5    6   15                                                  
CONECT   14   15   16   17                                                  
CONECT   15   13   14   20                                                  
CONECT   16   14   18   21                                                  
CONECT   17   14   19   22                                                  
CONECT   18   16   19   23                                                  
CONECT   19    9   10   17   18                                             
CONECT   20   15                                                            
CONECT   21   16                                                            
CONECT   22   17                                                            
CONECT   23   18                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0030064
HETATM    1  C1  UNL     1      -2.136  -3.457  -0.511  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.330  -3.291   0.727  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.479  -4.451   1.183  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.352  -2.158   1.418  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.152  -0.964   1.053  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.283   0.266   0.842  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.225   1.396   0.479  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.524   2.664   0.243  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.607   3.274  -0.930  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.408   2.696  -2.038  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.894   4.557  -1.161  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.467   0.574   2.024  1.00  0.00           C  
HETATM   13  O1  UNL     1      -0.861   0.963   3.151  1.00  0.00           O  
HETATM   14  C13 UNL     1       0.938   0.344   1.654  1.00  0.00           C  
HETATM   15  O2  UNL     1       1.848   0.103   2.482  1.00  0.00           O  
HETATM   16  C14 UNL     1       1.017   0.457   0.170  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.090  -0.413  -0.383  1.00  0.00           C  
HETATM   18  O3  UNL     1       1.750  -1.275  -1.181  1.00  0.00           O  
HETATM   19  C16 UNL     1       3.507  -0.288  -0.025  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.324  -1.324  -0.764  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.077   1.076  -0.426  1.00  0.00           C  
HETATM   22  C19 UNL     1      -0.326  -0.001  -0.254  1.00  0.00           C  
HETATM   23  O4  UNL     1      -0.594  -0.504  -1.307  1.00  0.00           O  
HETATM   24  H1  UNL     1      -3.174  -3.080  -0.317  1.00  0.00           H  
HETATM   25  H2  UNL     1      -2.264  -4.541  -0.722  1.00  0.00           H  
HETATM   26  H3  UNL     1      -1.692  -3.011  -1.404  1.00  0.00           H  
HETATM   27  H4  UNL     1      -1.115  -5.047   1.897  1.00  0.00           H  
HETATM   28  H5  UNL     1      -0.199  -5.097   0.350  1.00  0.00           H  
HETATM   29  H6  UNL     1       0.431  -4.069   1.693  1.00  0.00           H  
HETATM   30  H7  UNL     1      -0.746  -2.084   2.317  1.00  0.00           H  
HETATM   31  H8  UNL     1      -2.794  -0.729   1.952  1.00  0.00           H  
HETATM   32  H9  UNL     1      -2.815  -1.148   0.202  1.00  0.00           H  
HETATM   33  H10 UNL     1      -2.983   1.559   1.271  1.00  0.00           H  
HETATM   34  H11 UNL     1      -2.791   1.049  -0.414  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.937   3.105   1.029  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.005   1.713  -2.361  1.00  0.00           H  
HETATM   37  H14 UNL     1      -2.397   3.379  -2.900  1.00  0.00           H  
HETATM   38  H15 UNL     1      -3.462   2.478  -1.706  1.00  0.00           H  
HETATM   39  H16 UNL     1      -0.744   4.700  -2.264  1.00  0.00           H  
HETATM   40  H17 UNL     1       0.124   4.559  -0.724  1.00  0.00           H  
HETATM   41  H18 UNL     1      -1.456   5.438  -0.804  1.00  0.00           H  
HETATM   42  H19 UNL     1       1.182   1.535  -0.104  1.00  0.00           H  
HETATM   43  H20 UNL     1       3.694  -0.458   1.065  1.00  0.00           H  
HETATM   44  H21 UNL     1       5.288  -0.903  -1.122  1.00  0.00           H  
HETATM   45  H22 UNL     1       3.762  -1.594  -1.705  1.00  0.00           H  
HETATM   46  H23 UNL     1       4.473  -2.243  -0.157  1.00  0.00           H  
HETATM   47  H24 UNL     1       3.701   1.374  -1.406  1.00  0.00           H  
HETATM   48  H25 UNL     1       5.186   1.030  -0.461  1.00  0.00           H  
HETATM   49  H26 UNL     1       3.823   1.838   0.353  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    4    4
CONECT    3   27   28   29
CONECT    4    5   30
CONECT    5    6   31   32
CONECT    6    7   12   22
CONECT    7    8   33   34
CONECT    8    9    9   35
CONECT    9   10   11
CONECT   10   36   37   38
CONECT   11   39   40   41
CONECT   12   13   13   14
CONECT   14   15   15   16
CONECT   16   17   22   42
CONECT   17   18   18   19
CONECT   19   20   21   43
CONECT   20   44   45   46
CONECT   21   47   48   49
CONECT   22   23   23
END

HMDB0030064
     RDKit          3D
Cohulupone
 49 49  0  0  0  0  0  0  0  0999 V2000
   -2.1359   -3.4566   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3299   -3.2908    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791   -4.4511    1.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519   -2.1578    1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520   -0.9640    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835    0.2656    0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246    1.3964    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5245    2.6642    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069    3.2740   -0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4079    2.6960   -2.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943    4.5572   -1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671    0.5745    2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8613    0.9634    3.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383    0.3442    1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483    0.1034    2.4820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173    0.4572    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903   -0.4129   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499   -1.2749   -1.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074   -0.2884   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3236   -1.3244   -0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769    1.0764   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258   -0.0014   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945   -0.5037   -1.3066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744   -3.0798   -0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644   -4.5406   -0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -3.0112   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154   -5.0470    1.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1993   -5.0971    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   -4.0689    1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460   -2.0838    2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7936   -0.7290    1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154   -1.1482    0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834    1.5594    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913    1.0493   -0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365    3.1051    1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0047    1.7128   -2.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969    3.3793   -2.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624    2.4778   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436    4.7001   -2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235    4.5590   -0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    5.4384   -0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816    1.5348   -0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945   -0.4579    1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -0.9032   -1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -1.5940   -1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4732   -2.2428   -0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7005    1.3735   -1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862    1.0298   -0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    1.8378    0.3526 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  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 16 22  1  0
 22 23  2  0
 22  6  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 16 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,3-Bis(3-methyl-2-butenyl)-5-(2-methyl-1-oxopropyl)-1,2,4-cyclopentanetrione, 9ci	HMDB
Cohulupon	HMDB

Chemical Formula

C₁₉H₂₆O₄

Average Molecular Weight

318.4073

Monoisotopic Molecular Weight

318.18310932

IUPAC Name

3,3-bis(3-methylbut-2-en-1-yl)-5-(2-methylpropanoyl)cyclopentane-1,2,4-trione

Traditional Name

3,3-bis(3-methylbut-2-en-1-yl)-5-(2-methylpropanoyl)cyclopentane-1,2,4-trione

CAS Registry Number

1891-34-5

SMILES

CC(C)C(=O)C1C(=O)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O

InChI Identifier

InChI=1S/C19H26O4/c1-11(2)7-9-19(10-8-12(3)4)17(22)14(15(20)13(5)6)16(21)18(19)23/h7-8,13-14H,9-10H2,1-6H3

InChI Key

HMEGPOIWNGKXBR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Beta-diketones

Alternative Parents

Substituents

1,3-diketone
Cyclic ketone
Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030064)

Source

Endogenous

Endogenous (HMDB: HMDB0030064)

Exogenous

Food

Food (HMDB: HMDB0030064)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Exogenous (HMDB: HMDB0030064)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0030064)

Role

Biological role

Energy source (HMDB: HMDB0030064)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030064)

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	57.91 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	0.02 g/L	ALOGPS
logP	3.25	ALOGPS
logP	5.57	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	1.42	ChemAxon
pKa (Strongest Basic)	-7.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	68.28 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	91.66 m³·mol⁻¹	ChemAxon
Polarizability	35.56 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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
DarkChem	[M+H]+	178.618	31661259
DarkChem	[M-H]-	175.0	31661259
DeepCCS	[M+H]+	187.717	30932474
DeepCCS	[M-H]-	185.359	30932474
DeepCCS	[M-2H]-	219.109	30932474
DeepCCS	[M+Na]+	194.336	30932474
AllCCS	[M+H]+	175.7	32859911
AllCCS	[M+H-H2O]+	172.8	32859911
AllCCS	[M+NH4]+	178.5	32859911
AllCCS	[M+Na]+	179.3	32859911
AllCCS	[M-H]-	184.2	32859911
AllCCS	[M+Na-2H]-	184.7	32859911
AllCCS	[M+HCOO]-	185.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.69 minutes	32390414
Predicted by Siyang on May 30, 2022	16.2631 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.51 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2861.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	411.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	200.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	185.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	91.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	623.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	651.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	75.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1319.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	602.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1339.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	371.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	420.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	177.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	236.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cohulupone	CC(C)C(=O)C1C(=O)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	2730.3	Standard polar	33892256
Cohulupone	CC(C)C(=O)C1C(=O)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	2127.4	Standard non polar	33892256
Cohulupone	CC(C)C(=O)C1C(=O)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	2121.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cohulupone,1TMS,isomer #1	CC(C)=CCC1(CC=C(C)C)C(=O)C(=O)C(=C(O[Si](C)(C)C)C(C)C)C1=O	2310.9	Semi standard non polar	33892256
Cohulupone,1TMS,isomer #1	CC(C)=CCC1(CC=C(C)C)C(=O)C(=O)C(=C(O[Si](C)(C)C)C(C)C)C1=O	2156.3	Standard non polar	33892256
Cohulupone,1TMS,isomer #2	CC(C)=CCC1(CC=C(C)C)C(=O)C(=O)C(C(O[Si](C)(C)C)=C(C)C)C1=O	2308.1	Semi standard non polar	33892256
Cohulupone,1TMS,isomer #2	CC(C)=CCC1(CC=C(C)C)C(=O)C(=O)C(C(O[Si](C)(C)C)=C(C)C)C1=O	2191.0	Standard non polar	33892256
Cohulupone,1TMS,isomer #3	CC(C)=CCC1(CC=C(C)C)C(=O)C(O[Si](C)(C)C)=C(C(=O)C(C)C)C1=O	2247.9	Semi standard non polar	33892256
Cohulupone,1TMS,isomer #3	CC(C)=CCC1(CC=C(C)C)C(=O)C(O[Si](C)(C)C)=C(C(=O)C(C)C)C1=O	2139.1	Standard non polar	33892256
Cohulupone,1TMS,isomer #4	CC(C)=CCC1(CC=C(C)C)C(=O)C(=O)C(C(=O)C(C)C)=C1O[Si](C)(C)C	2247.1	Semi standard non polar	33892256
Cohulupone,1TMS,isomer #4	CC(C)=CCC1(CC=C(C)C)C(=O)C(=O)C(C(=O)C(C)C)=C1O[Si](C)(C)C	2134.2	Standard non polar	33892256
Cohulupone,2TMS,isomer #1	CC(C)=CCC1(CC=C(C)C)C(=O)C(O[Si](C)(C)C)=C(C(O[Si](C)(C)C)=C(C)C)C1=O	2343.1	Semi standard non polar	33892256
Cohulupone,2TMS,isomer #1	CC(C)=CCC1(CC=C(C)C)C(=O)C(O[Si](C)(C)C)=C(C(O[Si](C)(C)C)=C(C)C)C1=O	2294.3	Standard non polar	33892256
Cohulupone,2TMS,isomer #2	CC(C)=CCC1(CC=C(C)C)C(=O)C(=O)C(C(O[Si](C)(C)C)=C(C)C)=C1O[Si](C)(C)C	2358.1	Semi standard non polar	33892256
Cohulupone,2TMS,isomer #2	CC(C)=CCC1(CC=C(C)C)C(=O)C(=O)C(C(O[Si](C)(C)C)=C(C)C)=C1O[Si](C)(C)C	2294.7	Standard non polar	33892256
Cohulupone,1TBDMS,isomer #1	CC(C)=CCC1(CC=C(C)C)C(=O)C(=O)C(=C(O[Si](C)(C)C(C)(C)C)C(C)C)C1=O	2558.0	Semi standard non polar	33892256
Cohulupone,1TBDMS,isomer #1	CC(C)=CCC1(CC=C(C)C)C(=O)C(=O)C(=C(O[Si](C)(C)C(C)(C)C)C(C)C)C1=O	2373.9	Standard non polar	33892256
Cohulupone,1TBDMS,isomer #2	CC(C)=CCC1(CC=C(C)C)C(=O)C(=O)C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)C1=O	2532.8	Semi standard non polar	33892256
Cohulupone,1TBDMS,isomer #2	CC(C)=CCC1(CC=C(C)C)C(=O)C(=O)C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)C1=O	2427.0	Standard non polar	33892256
Cohulupone,1TBDMS,isomer #3	CC(C)=CCC1(CC=C(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)C(C)C)C1=O	2484.1	Semi standard non polar	33892256
Cohulupone,1TBDMS,isomer #3	CC(C)=CCC1(CC=C(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)C(C)C)C1=O	2354.9	Standard non polar	33892256
Cohulupone,1TBDMS,isomer #4	CC(C)=CCC1(CC=C(C)C)C(=O)C(=O)C(C(=O)C(C)C)=C1O[Si](C)(C)C(C)(C)C	2492.6	Semi standard non polar	33892256
Cohulupone,1TBDMS,isomer #4	CC(C)=CCC1(CC=C(C)C)C(=O)C(=O)C(C(=O)C(C)C)=C1O[Si](C)(C)C(C)(C)C	2346.7	Standard non polar	33892256
Cohulupone,2TBDMS,isomer #1	CC(C)=CCC1(CC=C(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)C1=O	2783.4	Semi standard non polar	33892256
Cohulupone,2TBDMS,isomer #1	CC(C)=CCC1(CC=C(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)C1=O	2692.7	Standard non polar	33892256
Cohulupone,2TBDMS,isomer #2	CC(C)=CCC1(CC=C(C)C)C(=O)C(=O)C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)=C1O[Si](C)(C)C(C)(C)C	2795.6	Semi standard non polar	33892256
Cohulupone,2TBDMS,isomer #2	CC(C)=CCC1(CC=C(C)C)C(=O)C(=O)C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)=C1O[Si](C)(C)C(C)(C)C	2678.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cohulupone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9241000000-df2bbb202b71159de63a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cohulupone 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 - Cohulupone 10V, Positive-QTOF	splash10-0gb9-1259000000-6a2b853f7f900673e455	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cohulupone 20V, Positive-QTOF	splash10-0gi1-7694000000-9ef9305db2a928b4dd35	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cohulupone 40V, Positive-QTOF	splash10-0002-9500000000-c8c425a97b3f186a427f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cohulupone 10V, Negative-QTOF	splash10-014i-0039000000-413a57f69493276b4a31	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cohulupone 20V, Negative-QTOF	splash10-00kb-3192000000-e5f31614ca3b8e8175f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cohulupone 40V, Negative-QTOF	splash10-0002-9880000000-ec72e1101496267fa71e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cohulupone 10V, Positive-QTOF	splash10-014i-0059000000-4361fddb171547932f4b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cohulupone 20V, Positive-QTOF	splash10-0v6u-5593000000-da71ffe4f2eedce7a7f0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cohulupone 40V, Positive-QTOF	splash10-0006-4900000000-d52b373d786dcb56945f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cohulupone 10V, Negative-QTOF	splash10-014i-0009000000-ff5d48baf3c4d5bfb64e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cohulupone 20V, Negative-QTOF	splash10-014i-0398000000-d220da0bc6f1d74f32d2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cohulupone 40V, Negative-QTOF	splash10-004i-0910000000-ba3c63ed8ff73ba201d6	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB001373

KNApSAcK ID

C00055780

Chemspider ID

478981

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

550598

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1813391

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 Cohulupone (HMDB0030064)

MOL for HMDB0030064 (Cohulupone)

3D MOL for HMDB0030064 (Cohulupone)

3D SDF for HMDB0030064 (Cohulupone)

3D-SDF for HMDB0030064 (Cohulupone)

PDB for HMDB0030064 (Cohulupone)

3D PDB for HMDB0030064 (Cohulupone)

SMILES for HMDB0030064 (Cohulupone)

INCHI for HMDB0030064 (Cohulupone)

Structure for HMDB0030064 (Cohulupone)

3D Structure for HMDB0030064 (Cohulupone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra