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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:54:14 UTC

Update Date

2022-03-07 02:55:02 UTC

HMDB ID

HMDB0036734

Secondary Accession Numbers

HMDB36734

Metabolite Identification

Common Name

11,12,13-Trinor-1(10)-spirovetivene-2,7-dione

Description

11,12,13-Trinor-1(10)-spirovetivene-2,7-dione, also known as 6,10-dimethylspiro[4.5]dec-6-ene-2,8-dione, belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione has been detected, but not quantified in, potatos (Solanum tuberosum). This could make 11,12,13-trinor-1(10)-spirovetivene-2,7-dione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione.

Structure

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

HMDB0036734
     RDKit          3D
11,12,13-Trinor-1(10)-spirovetivene-2,7-dione
 30 31  0  0  0  0  0  0  0  0999 V2000
   -0.9193    2.0933    1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266    0.9308    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643    0.7379   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8318   -0.3933   -1.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2891   -0.2634   -2.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508   -1.6640   -1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867   -1.4575   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824   -1.9891    1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678   -0.0201    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    0.0405    1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104    0.7609    0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9634    1.3951   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1960    2.4961   -1.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594    0.3229   -1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4929    2.9792    0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120    1.9885    1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810    2.3435    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206    1.4025   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1061   -2.2671   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9007   -2.2768   -2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984   -2.0838   -0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258   -2.5698    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522   -2.6973    1.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907   -1.1519    1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651   -0.9869    1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084    0.5284    2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053    1.5071    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998    0.0491    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256    0.7877   -2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343   -0.5423   -1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  9  2  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 14 29  1  0
 14 30  1  0
M  END


  Mrv0541 02241212512D          

 14 15  0  0  0  0            999 V2000
   -1.1491    1.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491   -0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116    0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366    2.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366   -0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2517    1.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2517   -0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003   -0.3081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  3  6  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036734

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC(=O)C=C(C)C11CCC(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O2/c1-8-5-11(14)6-9(2)12(8)4-3-10(13)7-12/h5,9H,3-4,6-7H2,1-2H3

> <INCHI_KEY>
OGDKSKNHHSXJNA-UHFFFAOYSA-N

> <FORMULA>
C12H16O2

> <MOLECULAR_WEIGHT>
192.2542

> <EXACT_MASS>
192.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.99830924407952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,10-dimethylspiro[4.5]dec-6-ene-2,8-dione

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.8496580406666665

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.761512329199494

> <JCHEM_PKA_STRONGEST_BASIC>
-4.780345133371302

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
55.236200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,10-dimethylspiro[4.5]dec-6-ene-2,8-dione

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036734
     RDKit          3D
11,12,13-Trinor-1(10)-spirovetivene-2,7-dione
 30 31  0  0  0  0  0  0  0  0999 V2000
   -0.9193    2.0933    1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266    0.9308    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643    0.7379   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8318   -0.3933   -1.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2891   -0.2634   -2.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508   -1.6640   -1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867   -1.4575   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824   -1.9891    1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678   -0.0201    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    0.0405    1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104    0.7609    0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9634    1.3951   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1960    2.4961   -1.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594    0.3229   -1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4929    2.9792    0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120    1.9885    1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810    2.3435    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206    1.4025   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1061   -2.2671   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9007   -2.2768   -2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984   -2.0838   -0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258   -2.5698    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522   -2.6973    1.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907   -1.1519    1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651   -0.9869    1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084    0.5284    2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053    1.5071    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998    0.0491    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256    0.7877   -2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343   -0.5423   -1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  9  2  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 14 29  1  0
 14 30  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.145   2.434   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.685   2.434   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.455   1.100   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.685  -0.234   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.145  -0.234   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.995   1.100   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.375   3.767   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.375  -1.567   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.470   2.346   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.375   1.100   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.470  -0.146   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.995   0.330   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.995   1.870   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.241  -0.575   0.000  0.00  0.00           O+0
CONECT    1    2   10    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4   10    8                                                  
CONECT    6    3                                                            
CONECT    7    1                                                            
CONECT    8    5                                                            
CONECT    9   10   13                                                       
CONECT   10    1    5    9   11                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13    9   12                                                       
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0036734
HETATM    1  C1  UNL     1      -0.919   2.093   1.006  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.827   0.931   0.101  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.864   0.738  -0.720  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.832  -0.393  -1.636  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.289  -0.263  -2.804  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.251  -1.664  -1.138  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.187  -1.457  -0.124  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.682  -1.989   1.218  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.268  -0.020   0.007  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.295   0.040   1.072  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.510   0.761   0.532  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.963   1.395  -0.701  1.00  0.00           C  
HETATM   13  O2  UNL     1       2.196   2.496  -1.129  1.00  0.00           O  
HETATM   14  C12 UNL     1       1.059   0.323  -1.266  1.00  0.00           C  
HETATM   15  H1  UNL     1      -0.493   2.979   0.480  1.00  0.00           H  
HETATM   16  H2  UNL     1      -0.412   1.988   1.954  1.00  0.00           H  
HETATM   17  H3  UNL     1      -1.981   2.343   1.215  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.721   1.402  -0.719  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.106  -2.267  -0.719  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.901  -2.277  -2.017  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.698  -2.084  -0.440  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.626  -2.570   1.104  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.052  -2.697   1.662  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.891  -1.152   1.914  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.665  -0.987   1.365  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.008   0.528   2.000  1.00  0.00           H  
HETATM   27  H13 UNL     1       2.905   1.507   1.245  1.00  0.00           H  
HETATM   28  H14 UNL     1       3.300   0.049   0.188  1.00  0.00           H  
HETATM   29  H15 UNL     1       0.426   0.788  -2.029  1.00  0.00           H  
HETATM   30  H16 UNL     1       1.634  -0.542  -1.622  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    9
CONECT    3    4   18
CONECT    4    5    5    6
CONECT    6    7   19   20
CONECT    7    8    9   21
CONECT    8   22   23   24
CONECT    9   10   14
CONECT   10   11   25   26
CONECT   11   12   27   28
CONECT   12   13   13   14
CONECT   14   29   30
END

HMDB0036734
     RDKit          3D
11,12,13-Trinor-1(10)-spirovetivene-2,7-dione
 30 31  0  0  0  0  0  0  0  0999 V2000
   -0.9193    2.0933    1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266    0.9308    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643    0.7379   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8318   -0.3933   -1.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2891   -0.2634   -2.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508   -1.6640   -1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867   -1.4575   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824   -1.9891    1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678   -0.0201    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    0.0405    1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104    0.7609    0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9634    1.3951   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1960    2.4961   -1.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594    0.3229   -1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4929    2.9792    0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120    1.9885    1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810    2.3435    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206    1.4025   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1061   -2.2671   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9007   -2.2768   -2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984   -2.0838   -0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258   -2.5698    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522   -2.6973    1.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907   -1.1519    1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651   -0.9869    1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084    0.5284    2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053    1.5071    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998    0.0491    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256    0.7877   -2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343   -0.5423   -1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  9  2  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 14 29  1  0
 14 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6,10-Dimethylspiro[4.5]dec-6-ene-2,8-dione	HMDB

Chemical Formula

C₁₂H₁₆O₂

Average Molecular Weight

192.2542

Monoisotopic Molecular Weight

192.115029756

IUPAC Name

6,10-dimethylspiro[4.5]dec-6-ene-2,8-dione

Traditional Name

6,10-dimethylspiro[4.5]dec-6-ene-2,8-dione

CAS Registry Number

84413-75-2

SMILES

CC1CC(=O)C=C(C)C11CCC(=O)C1

InChI Identifier

InChI=1S/C12H16O2/c1-8-5-11(14)6-9(2)12(8)4-3-10(13)7-12/h5,9H,3-4,6-7H2,1-2H3

InChI Key

OGDKSKNHHSXJNA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclohexenones

Alternative Parents

Substituents

Cyclohexenone
Organic oxide
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Potato (FooDB: FOOD00175)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

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	0.88 g/L	ALOGPS
logP	1.85	ALOGPS
logP	1.85	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	19.76	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	55.24 m³·mol⁻¹	ChemAxon
Polarizability	21 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	144.889	31661259
DarkChem	[M-H]-	140.573	31661259
DeepCCS	[M-2H]-	179.603	30932474
DeepCCS	[M+Na]+	155.176	30932474
AllCCS	[M+H]+	143.7	32859911
AllCCS	[M+H-H2O]+	139.6	32859911
AllCCS	[M+NH4]+	147.6	32859911
AllCCS	[M+Na]+	148.7	32859911
AllCCS	[M-H]-	147.9	32859911
AllCCS	[M+Na-2H]-	148.5	32859911
AllCCS	[M+HCOO]-	149.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
11,12,13-Trinor-1(10)-spirovetivene-2,7-dione	CC1CC(=O)C=C(C)C11CCC(=O)C1	2524.0	Standard polar	33892256
11,12,13-Trinor-1(10)-spirovetivene-2,7-dione	CC1CC(=O)C=C(C)C11CCC(=O)C1	1630.6	Standard non polar	33892256
11,12,13-Trinor-1(10)-spirovetivene-2,7-dione	CC1CC(=O)C=C(C)C11CCC(=O)C1	1709.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
11,12,13-Trinor-1(10)-spirovetivene-2,7-dione,1TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(=O)C2	1804.2	Semi standard non polar	33892256
11,12,13-Trinor-1(10)-spirovetivene-2,7-dione,1TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(=O)C2	1708.6	Standard non polar	33892256
11,12,13-Trinor-1(10)-spirovetivene-2,7-dione,1TMS,isomer #2	CC1=CC(=O)CC(C)C12C=C(O[Si](C)(C)C)CC2	1891.0	Semi standard non polar	33892256
11,12,13-Trinor-1(10)-spirovetivene-2,7-dione,1TMS,isomer #2	CC1=CC(=O)CC(C)C12C=C(O[Si](C)(C)C)CC2	1682.5	Standard non polar	33892256
11,12,13-Trinor-1(10)-spirovetivene-2,7-dione,1TMS,isomer #3	CC1=CC(=O)CC(C)C12CC=C(O[Si](C)(C)C)C2	1874.9	Semi standard non polar	33892256
11,12,13-Trinor-1(10)-spirovetivene-2,7-dione,1TMS,isomer #3	CC1=CC(=O)CC(C)C12CC=C(O[Si](C)(C)C)C2	1678.3	Standard non polar	33892256
11,12,13-Trinor-1(10)-spirovetivene-2,7-dione,2TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC(C)C12C=C(O[Si](C)(C)C)CC2	1868.6	Semi standard non polar	33892256
11,12,13-Trinor-1(10)-spirovetivene-2,7-dione,2TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC(C)C12C=C(O[Si](C)(C)C)CC2	1794.6	Standard non polar	33892256
11,12,13-Trinor-1(10)-spirovetivene-2,7-dione,2TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=CC(C)C12CC=C(O[Si](C)(C)C)C2	1876.8	Semi standard non polar	33892256
11,12,13-Trinor-1(10)-spirovetivene-2,7-dione,2TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=CC(C)C12CC=C(O[Si](C)(C)C)C2	1826.1	Standard non polar	33892256
11,12,13-Trinor-1(10)-spirovetivene-2,7-dione,1TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(=O)C2	2019.1	Semi standard non polar	33892256
11,12,13-Trinor-1(10)-spirovetivene-2,7-dione,1TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(=O)C2	1943.8	Standard non polar	33892256
11,12,13-Trinor-1(10)-spirovetivene-2,7-dione,1TBDMS,isomer #2	CC1=CC(=O)CC(C)C12C=C(O[Si](C)(C)C(C)(C)C)CC2	2119.8	Semi standard non polar	33892256
11,12,13-Trinor-1(10)-spirovetivene-2,7-dione,1TBDMS,isomer #2	CC1=CC(=O)CC(C)C12C=C(O[Si](C)(C)C(C)(C)C)CC2	1896.9	Standard non polar	33892256
11,12,13-Trinor-1(10)-spirovetivene-2,7-dione,1TBDMS,isomer #3	CC1=CC(=O)CC(C)C12CC=C(O[Si](C)(C)C(C)(C)C)C2	2116.0	Semi standard non polar	33892256
11,12,13-Trinor-1(10)-spirovetivene-2,7-dione,1TBDMS,isomer #3	CC1=CC(=O)CC(C)C12CC=C(O[Si](C)(C)C(C)(C)C)C2	1894.5	Standard non polar	33892256
11,12,13-Trinor-1(10)-spirovetivene-2,7-dione,2TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12C=C(O[Si](C)(C)C(C)(C)C)CC2	2303.1	Semi standard non polar	33892256
11,12,13-Trinor-1(10)-spirovetivene-2,7-dione,2TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12C=C(O[Si](C)(C)C(C)(C)C)CC2	2205.2	Standard non polar	33892256
11,12,13-Trinor-1(10)-spirovetivene-2,7-dione,2TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CC=C(O[Si](C)(C)C(C)(C)C)C2	2319.7	Semi standard non polar	33892256
11,12,13-Trinor-1(10)-spirovetivene-2,7-dione,2TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CC=C(O[Si](C)(C)C(C)(C)C)C2	2205.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fmr-2900000000-55ce4a5c894dfedc21f1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione 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 - 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione 10V, Positive-QTOF	splash10-0006-0900000000-2f1931245b29486cab05	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione 20V, Positive-QTOF	splash10-0036-3900000000-261b40b2958183652d9d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione 40V, Positive-QTOF	splash10-015c-9500000000-cc96140ceb3a5bba8b4b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione 10V, Negative-QTOF	splash10-0006-0900000000-b1556e11b7eed53cb2c5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione 20V, Negative-QTOF	splash10-0006-0900000000-ff09e40aca07fcbc463c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione 40V, Negative-QTOF	splash10-006y-4900000000-4c18480dc5e6c2bb0b8e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione 10V, Negative-QTOF	splash10-0006-0900000000-8040ddd65d7e4bf2dfd3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione 20V, Negative-QTOF	splash10-0006-0900000000-fbc7162d9954fd1a3a7a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione 40V, Negative-QTOF	splash10-0080-0900000000-ae83191bb58629578ce0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione 10V, Positive-QTOF	splash10-002f-0900000000-918c57809607893b5715	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione 20V, Positive-QTOF	splash10-0536-3900000000-73b22788c25338266916	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione 40V, Positive-QTOF	splash10-0f7p-5900000000-61cee9a7731892e406c5	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007082

KNApSAcK ID

C00058220

Chemspider ID

513962

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

591228

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 11,12,13-Trinor-1(10)-spirovetivene-2,7-dione (HMDB0036734)

MOL for HMDB0036734 (11,12,13-Trinor-1(10)-spirovetivene-2,7-dione)

3D MOL for HMDB0036734 (11,12,13-Trinor-1(10)-spirovetivene-2,7-dione)

3D SDF for HMDB0036734 (11,12,13-Trinor-1(10)-spirovetivene-2,7-dione)

3D-SDF for HMDB0036734 (11,12,13-Trinor-1(10)-spirovetivene-2,7-dione)

PDB for HMDB0036734 (11,12,13-Trinor-1(10)-spirovetivene-2,7-dione)

3D PDB for HMDB0036734 (11,12,13-Trinor-1(10)-spirovetivene-2,7-dione)

SMILES for HMDB0036734 (11,12,13-Trinor-1(10)-spirovetivene-2,7-dione)

INCHI for HMDB0036734 (11,12,13-Trinor-1(10)-spirovetivene-2,7-dione)

Structure for HMDB0036734 (11,12,13-Trinor-1(10)-spirovetivene-2,7-dione)

3D Structure for HMDB0036734 (11,12,13-Trinor-1(10)-spirovetivene-2,7-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra