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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:07:14 UTC

Update Date

2022-03-07 02:56:16 UTC

HMDB ID

HMDB0039615

Secondary Accession Numbers

HMDB39615

Metabolite Identification

Common Name

Colupone

Description

Colupone 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. Colupone has been detected, but not quantified in, alcoholic beverages. This could make colupone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Colupone.

Structure

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


  Mrv0541 05061311172D          

 34 34  0  0  0  0            999 V2000
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 34 28  2  0  0  0  0
M  END

HMDB0039615
     RDKit          3D
Colupone
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M  END


  Mrv0541 05061311172D          

 34 34  0  0  0  0            999 V2000
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 31 25  2  0  0  0  0
 32 26  1  0  0  0  0
 33 27  2  0  0  0  0
 34 28  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039615

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O4/c1-19(2)11-15-29(16-12-20(3)4)26(32)24(25(31)23(9)10)27(33)30(28(29)34,17-13-21(5)6)18-14-22(7)8/h11-14,23,32H,15-18H2,1-10H3

> <INCHI_KEY>
KPPHPIMYCLGAER-UHFFFAOYSA-N

> <FORMULA>
C30H44O4

> <MOLECULAR_WEIGHT>
468.668

> <EXACT_MASS>
468.323959896

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.367063122587936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2,2,6,6-tetrakis(3-methylbut-2-en-1-yl)-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione

> <ALOGPS_LOGP>
5.16

> <JCHEM_LOGP>
8.366861831000001

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5242639628649783

> <JCHEM_PKA_STRONGEST_BASIC>
-7.845800485585082

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
145.7104

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2,2,6,6-tetrakis(3-methylbut-2-en-1-yl)-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039615
     RDKit          3D
Colupone
 78 78  0  0  0  0  0  0  0  0999 V2000
   -3.1840   -1.5709    4.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682   -0.7393    3.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502    0.5834    3.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9471   -1.1566    2.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289   -0.3204    1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182   -1.0142    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144   -2.2669   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352   -1.9564   -1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896   -2.2840   -2.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4532   -3.0011   -3.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7569   -1.9206   -3.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747   -0.0436   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115   -0.0784   -1.9539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827    0.9614   -0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550    2.2450   -1.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249    2.4594   -2.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5830    3.3795   -1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6566    4.0108   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752    4.4604   -2.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852    0.6151   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582    1.4993   -0.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0859   -0.7029    0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440   -1.7315   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330   -1.4648   -1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0138   -1.3520   -2.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260   -1.0812   -2.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122   -1.4929   -3.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486   -0.4964    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0454    0.1556    1.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577    1.3253    2.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4889    2.0272    2.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    1.9166    3.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916   -1.2556    0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3284   -1.9378    1.8950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686   -2.2648    4.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792   -2.1525    4.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5006   -0.9254    5.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695    0.8481    4.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6648    1.4002    3.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588    0.5854    3.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4033   -2.1177    2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395    0.0565    0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9731    0.5988    1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3108   -3.0340    0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3830   -2.6831   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1366   -1.4333   -0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465   -4.0468   -2.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4494   -2.5190   -3.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6977   -3.0320   -4.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6022   -1.7382   -4.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4600   -2.7669   -2.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1740   -1.0315   -2.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128    3.0807   -1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    4.9891   -0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229    4.1660    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1296    3.3353    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9294    4.5916   -2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4137    4.1798   -3.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6058    5.4488   -2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8335    1.3514   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7770   -2.7265    0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918   -2.0196   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   -1.3725   -0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4800   -1.7858   -3.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1644   -1.2065   -2.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640   -0.0206   -3.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510   -2.5024   -3.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0654   -1.3486   -4.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581   -0.6872   -2.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039    0.0747    2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7793   -1.5089    2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604   -0.1860    1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326    2.1270    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960    1.3264    3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569    2.9728    3.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863    2.8943    3.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1556    2.0857    2.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874    1.2255    4.0144 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  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 14 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 22 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 22 33  1  0
 33 34  2  0
 33  6  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
 10 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 11 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 21 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 26 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 31 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  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       2.535   7.619   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.303   5.849   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.033   7.619   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.636   5.849   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.926  -5.254   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.580  -4.341   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.087   3.429   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.550   0.802   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.797   4.937   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.870   4.937   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.463  -2.627   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.043   1.715   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.527  -1.447   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.517   0.267   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.787   6.117   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.119   6.117   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.063  -4.074   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.560   1.982   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   20                                                            
CONECT    5   21                                                            
CONECT    6   21                                                            
CONECT    7   22                                                            
CONECT    8   22                                                            
CONECT    9   23                                                            
CONECT   10   23                                                            
CONECT   11   15   19                                                       
CONECT   12   16   20                                                       
CONECT   13   17   21                                                       
CONECT   14   18   22                                                       
CONECT   15   11   29                                                       
CONECT   16   12   29                                                       
CONECT   17   13   30                                                       
CONECT   18   14   30                                                       
CONECT   19    1    2   11                                                  
CONECT   20    3    4   12                                                  
CONECT   21    5    6   13                                                  
CONECT   22    7    8   14                                                  
CONECT   23    9   10   25                                                  
CONECT   24   25   26   27                                                  
CONECT   25   23   24   31                                                  
CONECT   26   24   29   32                                                  
CONECT   27   24   30   33                                                  
CONECT   28   29   30   34                                                  
CONECT   29   15   16   26   28                                             
CONECT   30   17   18   27   28                                             
CONECT   31   25                                                            
CONECT   32   26                                                            
CONECT   33   27                                                            
CONECT   34   28                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   68    0
END

COMPND    HMDB0039615
HETATM    1  C1  UNL     1      -3.184  -1.571   4.605  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.768  -0.739   3.436  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.150   0.583   3.708  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.947  -1.157   2.192  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.529  -0.320   1.069  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.518  -1.014   0.144  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.114  -2.267  -0.428  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.335  -1.956  -1.209  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.490  -2.284  -2.482  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.453  -3.001  -3.269  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.757  -1.921  -3.161  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.275  -0.044  -0.942  1.00  0.00           C  
HETATM   13  O1  UNL     1      -2.011  -0.078  -1.954  1.00  0.00           O  
HETATM   14  C13 UNL     1      -0.183   0.961  -0.852  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.355   2.245  -1.481  1.00  0.00           C  
HETATM   16  O2  UNL     1      -1.425   2.459  -2.153  1.00  0.00           O  
HETATM   17  C15 UNL     1       0.583   3.379  -1.435  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.657   4.011  -0.047  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.175   4.460  -2.414  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.885   0.615  -0.172  1.00  0.00           C  
HETATM   21  O3  UNL     1       1.958   1.499  -0.040  1.00  0.00           O  
HETATM   22  C19 UNL     1       1.086  -0.703   0.516  1.00  0.00           C  
HETATM   23  C20 UNL     1       1.644  -1.731  -0.401  1.00  0.00           C  
HETATM   24  C21 UNL     1       2.933  -1.465  -1.037  1.00  0.00           C  
HETATM   25  C22 UNL     1       3.014  -1.352  -2.357  1.00  0.00           C  
HETATM   26  C23 UNL     1       4.326  -1.081  -2.994  1.00  0.00           C  
HETATM   27  C24 UNL     1       1.812  -1.493  -3.203  1.00  0.00           C  
HETATM   28  C25 UNL     1       1.749  -0.496   1.830  1.00  0.00           C  
HETATM   29  C26 UNL     1       3.045   0.156   1.874  1.00  0.00           C  
HETATM   30  C27 UNL     1       3.158   1.325   2.546  1.00  0.00           C  
HETATM   31  C28 UNL     1       4.489   2.027   2.610  1.00  0.00           C  
HETATM   32  C29 UNL     1       1.982   1.917   3.222  1.00  0.00           C  
HETATM   33  C30 UNL     1      -0.292  -1.256   0.895  1.00  0.00           C  
HETATM   34  O4  UNL     1      -0.328  -1.938   1.895  1.00  0.00           O  
HETATM   35  H1  UNL     1      -3.969  -2.265   4.301  1.00  0.00           H  
HETATM   36  H2  UNL     1      -2.279  -2.153   4.902  1.00  0.00           H  
HETATM   37  H3  UNL     1      -3.501  -0.925   5.435  1.00  0.00           H  
HETATM   38  H4  UNL     1      -2.270   0.848   4.797  1.00  0.00           H  
HETATM   39  H5  UNL     1      -2.665   1.400   3.149  1.00  0.00           H  
HETATM   40  H6  UNL     1      -1.059   0.585   3.539  1.00  0.00           H  
HETATM   41  H7  UNL     1      -3.403  -2.118   2.004  1.00  0.00           H  
HETATM   42  H8  UNL     1      -3.340   0.057   0.425  1.00  0.00           H  
HETATM   43  H9  UNL     1      -1.973   0.599   1.414  1.00  0.00           H  
HETATM   44  H10 UNL     1      -2.311  -3.034   0.356  1.00  0.00           H  
HETATM   45  H11 UNL     1      -1.383  -2.683  -1.162  1.00  0.00           H  
HETATM   46  H12 UNL     1      -4.137  -1.433  -0.692  1.00  0.00           H  
HETATM   47  H13 UNL     1      -2.346  -4.047  -2.875  1.00  0.00           H  
HETATM   48  H14 UNL     1      -1.449  -2.519  -3.192  1.00  0.00           H  
HETATM   49  H15 UNL     1      -2.698  -3.032  -4.347  1.00  0.00           H  
HETATM   50  H16 UNL     1      -4.602  -1.738  -4.258  1.00  0.00           H  
HETATM   51  H17 UNL     1      -5.460  -2.767  -2.996  1.00  0.00           H  
HETATM   52  H18 UNL     1      -5.174  -1.031  -2.664  1.00  0.00           H  
HETATM   53  H19 UNL     1       1.613   3.081  -1.757  1.00  0.00           H  
HETATM   54  H20 UNL     1       0.108   4.989  -0.089  1.00  0.00           H  
HETATM   55  H21 UNL     1       1.723   4.166   0.202  1.00  0.00           H  
HETATM   56  H22 UNL     1       0.130   3.335   0.643  1.00  0.00           H  
HETATM   57  H23 UNL     1      -0.929   4.592  -2.374  1.00  0.00           H  
HETATM   58  H24 UNL     1       0.414   4.180  -3.467  1.00  0.00           H  
HETATM   59  H25 UNL     1       0.606   5.449  -2.147  1.00  0.00           H  
HETATM   60  H26 UNL     1       2.834   1.351  -0.552  1.00  0.00           H  
HETATM   61  H27 UNL     1       1.777  -2.727   0.139  1.00  0.00           H  
HETATM   62  H28 UNL     1       0.892  -2.020  -1.202  1.00  0.00           H  
HETATM   63  H29 UNL     1       3.830  -1.373  -0.466  1.00  0.00           H  
HETATM   64  H30 UNL     1       4.480  -1.786  -3.843  1.00  0.00           H  
HETATM   65  H31 UNL     1       5.164  -1.206  -2.256  1.00  0.00           H  
HETATM   66  H32 UNL     1       4.364  -0.021  -3.370  1.00  0.00           H  
HETATM   67  H33 UNL     1       1.351  -2.502  -3.132  1.00  0.00           H  
HETATM   68  H34 UNL     1       2.065  -1.349  -4.272  1.00  0.00           H  
HETATM   69  H35 UNL     1       1.058  -0.687  -2.973  1.00  0.00           H  
HETATM   70  H36 UNL     1       1.004   0.075   2.461  1.00  0.00           H  
HETATM   71  H37 UNL     1       1.779  -1.509   2.346  1.00  0.00           H  
HETATM   72  H38 UNL     1       3.960  -0.186   1.439  1.00  0.00           H  
HETATM   73  H39 UNL     1       4.833   2.127   1.560  1.00  0.00           H  
HETATM   74  H40 UNL     1       5.196   1.326   3.118  1.00  0.00           H  
HETATM   75  H41 UNL     1       4.357   2.973   3.132  1.00  0.00           H  
HETATM   76  H42 UNL     1       2.286   2.894   3.686  1.00  0.00           H  
HETATM   77  H43 UNL     1       1.156   2.086   2.512  1.00  0.00           H  
HETATM   78  H44 UNL     1       1.587   1.225   4.014  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    4    4
CONECT    3   38   39   40
CONECT    4    5   41
CONECT    5    6   42   43
CONECT    6    7   12   33
CONECT    7    8   44   45
CONECT    8    9    9   46
CONECT    9   10   11
CONECT   10   47   48   49
CONECT   11   50   51   52
CONECT   12   13   13   14
CONECT   14   15   20   20
CONECT   15   16   16   17
CONECT   17   18   19   53
CONECT   18   54   55   56
CONECT   19   57   58   59
CONECT   20   21   22
CONECT   21   60
CONECT   22   23   28   33
CONECT   23   24   61   62
CONECT   24   25   25   63
CONECT   25   26   27
CONECT   26   64   65   66
CONECT   27   67   68   69
CONECT   28   29   70   71
CONECT   29   30   30   72
CONECT   30   31   32
CONECT   31   73   74   75
CONECT   32   76   77   78
CONECT   33   34   34
END

HMDB0039615
     RDKit          3D
Colupone
 78 78  0  0  0  0  0  0  0  0999 V2000
   -3.1840   -1.5709    4.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682   -0.7393    3.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502    0.5834    3.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9471   -1.1566    2.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289   -0.3204    1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182   -1.0142    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144   -2.2669   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352   -1.9564   -1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896   -2.2840   -2.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4532   -3.0011   -3.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7569   -1.9206   -3.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747   -0.0436   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115   -0.0784   -1.9539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827    0.9614   -0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550    2.2450   -1.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249    2.4594   -2.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5830    3.3795   -1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6566    4.0108   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752    4.4604   -2.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852    0.6151   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582    1.4993   -0.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0859   -0.7029    0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440   -1.7315   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330   -1.4648   -1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0138   -1.3520   -2.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260   -1.0812   -2.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122   -1.4929   -3.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486   -0.4964    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0454    0.1556    1.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577    1.3253    2.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4889    2.0272    2.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    1.9166    3.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916   -1.2556    0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3284   -1.9378    1.8950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686   -2.2648    4.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792   -2.1525    4.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5006   -0.9254    5.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695    0.8481    4.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6648    1.4002    3.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588    0.5854    3.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4033   -2.1177    2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395    0.0565    0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9731    0.5988    1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3108   -3.0340    0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3830   -2.6831   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1366   -1.4333   -0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465   -4.0468   -2.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4494   -2.5190   -3.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6977   -3.0320   -4.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6022   -1.7382   -4.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4600   -2.7669   -2.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1740   -1.0315   -2.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128    3.0807   -1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    4.9891   -0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229    4.1660    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1296    3.3353    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9294    4.5916   -2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4137    4.1798   -3.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6058    5.4488   -2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8335    1.3514   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7770   -2.7265    0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918   -2.0196   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   -1.3725   -0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4800   -1.7858   -3.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1644   -1.2065   -2.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640   -0.0206   -3.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510   -2.5024   -3.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0654   -1.3486   -4.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581   -0.6872   -2.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039    0.0747    2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7793   -1.5089    2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604   -0.1860    1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326    2.1270    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960    1.3264    3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569    2.9728    3.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863    2.8943    3.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1556    2.0857    2.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874    1.2255    4.0144 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  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 14 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 22 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 22 33  1  0
 33 34  2  0
 33  6  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
 10 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 11 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 21 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 26 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 31 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Hydroxy-2,2,6,6-tetrakis(3-methyl-2-butenyl)-4-(2-methyl-1-oxopropyl)-4-cyclohexene-1,3-dione, 9ci	HMDB

Chemical Formula

C₃₀H₄₄O₄

Average Molecular Weight

468.668

Monoisotopic Molecular Weight

468.323959896

IUPAC Name

5-hydroxy-2,2,6,6-tetrakis(3-methylbut-2-en-1-yl)-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione

Traditional Name

5-hydroxy-2,2,6,6-tetrakis(3-methylbut-2-en-1-yl)-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione

CAS Registry Number

16658-23-4

SMILES

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

InChI Identifier

InChI=1S/C30H44O4/c1-19(2)11-15-29(16-12-20(3)4)26(32)24(25(31)23(9)10)27(33)30(28(29)34,17-13-21(5)6)18-14-22(7)8/h11-14,23,32H,15-18H2,1-10H3

InChI Key

KPPHPIMYCLGAER-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
Vinylogous acid
Enol
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039615)

Cellular substructure

Extracellular (HMDB: HMDB0039615)
Membrane (HMDB: HMDB0039615)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039615)

Source

Endogenous

Endogenous (HMDB: HMDB0039615)

Exogenous

Food

Food (HMDB: HMDB0039615)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0039615)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039615)

Nutrient

Nutrient (HMDB: HMDB0039615)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039615)

Emulsifier (HMDB: HMDB0039615)

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	0.0017 g/L	ALOGPS
logP	5.16	ALOGPS
logP	8.37	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	2.52	ChemAxon
pKa (Strongest Basic)	-7.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.44 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	145.71 m³·mol⁻¹	ChemAxon
Polarizability	55.37 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	229.014	30932474
DeepCCS	[M-H]-	226.619	30932474
DeepCCS	[M-2H]-	259.502	30932474
DeepCCS	[M+Na]+	234.927	30932474
AllCCS	[M+H]+	214.2	32859911
AllCCS	[M+H-H2O]+	212.4	32859911
AllCCS	[M+NH4]+	215.9	32859911
AllCCS	[M+Na]+	216.4	32859911
AllCCS	[M-H]-	231.0	32859911
AllCCS	[M+Na-2H]-	232.4	32859911
AllCCS	[M+HCOO]-	234.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Colupone	CC(C)C(=O)C1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	3821.6	Standard polar	33892256
Colupone	CC(C)C(=O)C1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	2757.8	Standard non polar	33892256
Colupone	CC(C)C(=O)C1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	2678.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Colupone,1TMS,isomer #1	CC(C)=CCC1(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C(O[Si](C)(C)C)C(CC=C(C)C)(CC=C(C)C)C1=O	2930.8	Semi standard non polar	33892256
Colupone,1TMS,isomer #2	CC(C)=CCC1(CC=C(C)C)C(=O)C(C(O[Si](C)(C)C)=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O	3022.2	Semi standard non polar	33892256
Colupone,2TMS,isomer #1	CC(C)=CCC1(CC=C(C)C)C(=O)C(C(O[Si](C)(C)C)=C(C)C)=C(O[Si](C)(C)C)C(CC=C(C)C)(CC=C(C)C)C1=O	2997.7	Semi standard non polar	33892256
Colupone,2TMS,isomer #1	CC(C)=CCC1(CC=C(C)C)C(=O)C(C(O[Si](C)(C)C)=C(C)C)=C(O[Si](C)(C)C)C(CC=C(C)C)(CC=C(C)C)C1=O	3005.6	Standard non polar	33892256
Colupone,1TBDMS,isomer #1	CC(C)=CCC1(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)(CC=C(C)C)C1=O	3169.3	Semi standard non polar	33892256
Colupone,1TBDMS,isomer #2	CC(C)=CCC1(CC=C(C)C)C(=O)C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O	3252.5	Semi standard non polar	33892256
Colupone,2TBDMS,isomer #1	CC(C)=CCC1(CC=C(C)C)C(=O)C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)(CC=C(C)C)C1=O	3438.9	Semi standard non polar	33892256
Colupone,2TBDMS,isomer #1	CC(C)=CCC1(CC=C(C)C)C(=O)C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)(CC=C(C)C)C1=O	3366.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Colupone GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-9142800000-a5d81f843a69d15862af	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Colupone GC-MS (1 TMS) - 70eV, Positive	splash10-004j-9001650000-ba0d141c29fbf06b52db	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Colupone 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 - Colupone 10V, Positive-QTOF	splash10-014i-1100900000-6a75aa17a9502a67d257	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupone 20V, Positive-QTOF	splash10-0gk9-5201900000-d87249e238911ffd7ed2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupone 40V, Positive-QTOF	splash10-00kb-9601000000-dbc350ca4762ea8dd92f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupone 10V, Negative-QTOF	splash10-014i-0001900000-ed84309b22c98a3369c0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupone 20V, Negative-QTOF	splash10-00kb-3109400000-7f959b94a01462a17a4e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupone 40V, Negative-QTOF	splash10-0532-9728200000-05145c45d0d320770016	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupone 10V, Positive-QTOF	splash10-014i-0001900000-2158b7840522954adca2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupone 20V, Positive-QTOF	splash10-00or-1102900000-a1a8fd93327159f935b8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupone 40V, Positive-QTOF	splash10-0k95-0938200000-6abbe8cdd5b0f3ae9013	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupone 10V, Negative-QTOF	splash10-014i-0000900000-873e7cf5c69fd6054c8e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupone 20V, Negative-QTOF	splash10-014j-0104900000-f02e9abdf6a3cf4f2489	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupone 40V, Negative-QTOF	splash10-004i-2109000000-651c66545b2de40c73c0	2021-09-23	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

FDB019243

KNApSAcK ID

Not Available

Chemspider ID

4982848

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6482366

PDB ID

Not Available

ChEBI ID

Not Available

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 Colupone (HMDB0039615)

MOL for HMDB0039615 (Colupone)

3D MOL for HMDB0039615 (Colupone)

3D SDF for HMDB0039615 (Colupone)

3D-SDF for HMDB0039615 (Colupone)

PDB for HMDB0039615 (Colupone)

3D PDB for HMDB0039615 (Colupone)

SMILES for HMDB0039615 (Colupone)

INCHI for HMDB0039615 (Colupone)

Structure for HMDB0039615 (Colupone)

3D Structure for HMDB0039615 (Colupone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra