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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:51:26 UTC

Update Date

2022-03-07 02:55:25 UTC

HMDB ID

HMDB0037604

Secondary Accession Numbers

HMDB37604

Metabolite Identification

Common Name

10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al

Description

10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al 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. 10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al has been detected, but not quantified in, green vegetables. This could make 10beta-12,13-dinor-8-oxo-6-eremophilen-11-al a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al.

Structure

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

HMDB0037604
     RDKit          3D
10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al
 33 34  0  0  0  0  0  0  0  0999 V2000
   -1.5139    2.0734    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.8981    0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3534   -0.0953    1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2125   -0.8757    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173   -1.6360   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336   -1.0980   -0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833   -1.9036    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480   -1.2040    0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549   -1.7431    1.4249 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862    0.1078    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684    0.5938    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557   -0.1396    0.4940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959    0.8378   -0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815    0.3871   -0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404    1.0927   -1.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717    2.3530    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306    1.7925   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377    2.9638    0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798    1.3442    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648   -0.7376    2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0563    0.4757    2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565   -1.5458    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8941   -0.1459    0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216   -1.7201   -1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021   -2.6767   -0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569   -1.2945   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502   -2.3695    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539   -2.7829   -0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1166    1.5671   -0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814    1.8280   -0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881    0.8307   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3539    2.1599   -1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    0.6626   -2.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 14  2  1  0
 14  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
 11 29  1  0
 13 30  1  0
 15 31  1  0
 15 32  1  0
 15 33  1  0
M  END

  Mrv0541 05061309532D          

 15 16  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  9  1  1  0  0  0  0
  9  4  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13  2  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  2  0  0  0  0
 15 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037604

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCCC2CC(=O)C(C=O)=CC12C

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O2/c1-9-4-3-5-11-6-12(15)10(8-14)7-13(9,11)2/h7-9,11H,3-6H2,1-2H3

> <INCHI_KEY>
QJHOMNLQPDCBJF-UHFFFAOYSA-N

> <FORMULA>
C13H18O2

> <MOLECULAR_WEIGHT>
206.2808

> <EXACT_MASS>
206.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.0525798842871

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8,8a-dimethyl-3-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbaldehyde

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.5011604266666674

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.32886504092952

> <JCHEM_PKA_STRONGEST_BASIC>
-6.663654233002284

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
60.0103

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037604
     RDKit          3D
10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al
 33 34  0  0  0  0  0  0  0  0999 V2000
   -1.5139    2.0734    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.8981    0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3534   -0.0953    1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2125   -0.8757    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173   -1.6360   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336   -1.0980   -0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833   -1.9036    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480   -1.2040    0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549   -1.7431    1.4249 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862    0.1078    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684    0.5938    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557   -0.1396    0.4940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959    0.8378   -0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815    0.3871   -0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404    1.0927   -1.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717    2.3530    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306    1.7925   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377    2.9638    0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798    1.3442    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648   -0.7376    2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0563    0.4757    2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565   -1.5458    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8941   -0.1459    0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216   -1.7201   -1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021   -2.6767   -0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569   -1.2945   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502   -2.3695    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539   -2.7829   -0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1166    1.5671   -0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814    1.8280   -0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881    0.8307   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3539    2.1599   -1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    0.6626   -2.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 14  2  1  0
 14  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
 11 29  1  0
 13 30  1  0
 15 31  1  0
 15 32  1  0
 15 33  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -3.080   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       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   13                                                            
CONECT    3    4    5                                                       
CONECT    4    3    9                                                       
CONECT    5    3   11                                                       
CONECT    6   11   12                                                       
CONECT    7   10   13                                                       
CONECT    8   10   14                                                       
CONECT    9    1    4   13                                                  
CONECT   10    7    8   12                                                  
CONECT   11    5    6   13                                                  
CONECT   12    6   10   15                                                  
CONECT   13    2    7    9   11                                             
CONECT   14    8                                                            
CONECT   15   12                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0037604
HETATM    1  C1  UNL     1      -1.514   2.073   0.446  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.568   0.898   0.740  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.353  -0.095   1.520  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.212  -0.876   0.558  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.417  -1.636  -0.455  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.034  -1.098  -0.698  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.983  -1.904   0.037  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.148  -1.204   0.536  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.855  -1.743   1.425  1.00  0.00           O  
HETATM   10  C9  UNL     1       2.486   0.108   0.008  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.868   0.594   0.020  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.756  -0.140   0.494  1.00  0.00           O  
HETATM   13  C11 UNL     1       1.496   0.838  -0.476  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.082   0.387  -0.503  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.540   1.093  -1.720  1.00  0.00           C  
HETATM   16  H1  UNL     1      -1.972   2.353   1.425  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.331   1.792  -0.218  1.00  0.00           H  
HETATM   18  H3  UNL     1      -0.938   2.964   0.123  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.180   1.344   1.464  1.00  0.00           H  
HETATM   20  H5  UNL     1      -0.765  -0.738   2.189  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.056   0.476   2.183  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.857  -1.546   1.166  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.894  -0.146   0.072  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.022  -1.720  -1.384  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.302  -2.677  -0.083  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.157  -1.294  -1.779  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.450  -2.369   0.916  1.00  0.00           H  
HETATM   28  H13 UNL     1       1.354  -2.783  -0.570  1.00  0.00           H  
HETATM   29  H14 UNL     1       4.117   1.567  -0.374  1.00  0.00           H  
HETATM   30  H15 UNL     1       1.781   1.828  -0.870  1.00  0.00           H  
HETATM   31  H16 UNL     1      -1.588   0.831  -1.857  1.00  0.00           H  
HETATM   32  H17 UNL     1      -0.354   2.160  -1.722  1.00  0.00           H  
HETATM   33  H18 UNL     1       0.003   0.663  -2.613  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   14   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   14   26
CONECT    7    8   27   28
CONECT    8    9    9   10
CONECT   10   11   13   13
CONECT   11   12   12   29
CONECT   13   14   30
CONECT   14   15
CONECT   15   31   32   33
END

HMDB0037604
     RDKit          3D
10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al
 33 34  0  0  0  0  0  0  0  0999 V2000
   -1.5139    2.0734    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.8981    0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3534   -0.0953    1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2125   -0.8757    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173   -1.6360   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336   -1.0980   -0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833   -1.9036    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480   -1.2040    0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549   -1.7431    1.4249 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862    0.1078    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684    0.5938    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557   -0.1396    0.4940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959    0.8378   -0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815    0.3871   -0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404    1.0927   -1.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717    2.3530    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306    1.7925   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377    2.9638    0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798    1.3442    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648   -0.7376    2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0563    0.4757    2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565   -1.5458    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8941   -0.1459    0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216   -1.7201   -1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021   -2.6767   -0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569   -1.2945   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502   -2.3695    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539   -2.7829   -0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1166    1.5671   -0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814    1.8280   -0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881    0.8307   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3539    2.1599   -1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    0.6626   -2.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 14  2  1  0
 14  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
 11 29  1  0
 13 30  1  0
 15 31  1  0
 15 32  1  0
 15 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
10b-12,13-Dinor-8-oxo-6-eremophilen-11-al	Generator
10Β-12,13-dinor-8-oxo-6-eremophilen-11-al	Generator

Chemical Formula

C₁₃H₁₈O₂

Average Molecular Weight

206.2808

Monoisotopic Molecular Weight

206.13067982

IUPAC Name

8,8a-dimethyl-3-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbaldehyde

Traditional Name

8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde

CAS Registry Number

348119-86-8

SMILES

CC1CCCC2CC(=O)C(C=O)=CC12C

InChI Identifier

InChI=1S/C13H18O2/c1-9-4-3-5-11-6-12(15)10(8-14)7-13(9,11)2/h7-9,11H,3-6H2,1-2H3

InChI Key

QJHOMNLQPDCBJF-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
Aldehyde
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037604)

Source

Endogenous

Endogenous (HMDB: HMDB0037604)

Plant

Plant (HMDB: HMDB0037604)

Exogenous

Food

Food (HMDB: HMDB0037604)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0037604)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0037604)

Role

Biological role

Energy source (HMDB: HMDB0037604)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037604)

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	0.15 g/L	ALOGPS
logP	2.6	ALOGPS
logP	2.5	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	19.33	ChemAxon
pKa (Strongest Basic)	-6.7	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	1	ChemAxon
Refractivity	60.01 m³·mol⁻¹	ChemAxon
Polarizability	23.05 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]+	148.186	31661259
DarkChem	[M-H]-	143.34	31661259
DeepCCS	[M-2H]-	181.412	30932474
DeepCCS	[M+Na]+	156.732	30932474
AllCCS	[M+H]+	147.2	32859911
AllCCS	[M+H-H2O]+	143.2	32859911
AllCCS	[M+NH4]+	150.9	32859911
AllCCS	[M+Na]+	152.0	32859911
AllCCS	[M-H]-	152.7	32859911
AllCCS	[M+Na-2H]-	153.1	32859911
AllCCS	[M+HCOO]-	153.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al	CC1CCCC2CC(=O)C(C=O)=CC12C	2302.5	Standard polar	33892256
10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al	CC1CCCC2CC(=O)C(C=O)=CC12C	1561.6	Standard non polar	33892256
10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al	CC1CCCC2CC(=O)C(C=O)=CC12C	1740.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al,1TMS,isomer #1	CC1CCCC2C=C(O[Si](C)(C)C)C(C=O)=CC12C	1955.7	Semi standard non polar	33892256
10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al,1TMS,isomer #1	CC1CCCC2C=C(O[Si](C)(C)C)C(C=O)=CC12C	1723.8	Standard non polar	33892256
10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al,1TBDMS,isomer #1	CC1CCCC2C=C(O[Si](C)(C)C(C)(C)C)C(C=O)=CC12C	2199.9	Semi standard non polar	33892256
10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al,1TBDMS,isomer #1	CC1CCCC2C=C(O[Si](C)(C)C(C)(C)C)C(C=O)=CC12C	1929.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al GC-MS (Non-derivatized) - 70eV, Positive	splash10-01r6-0900000000-ec27beb798b1094adedb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al 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 - 10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al 10V, Positive-QTOF	splash10-0a4i-0590000000-97bbb8494cfa845ddcbd	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al 20V, Positive-QTOF	splash10-0a4r-2920000000-debed636ea568702f5ba	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al 40V, Positive-QTOF	splash10-014l-9700000000-12b688dddc3af1641bd2	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al 10V, Negative-QTOF	splash10-0a4i-0190000000-86bde4a9e533a56c2a6f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al 20V, Negative-QTOF	splash10-0a4i-0290000000-f12c300feb2118126337	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al 40V, Negative-QTOF	splash10-000f-5900000000-4426802c2fdc22be9dbd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al 10V, Negative-QTOF	splash10-0a4i-0090000000-5535f56d1e770e37902d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al 20V, Negative-QTOF	splash10-0a4i-0190000000-c1f703aeace4f458060d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al 40V, Negative-QTOF	splash10-00ds-0900000000-3a0d2e5e74ea14cb9ab2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al 10V, Positive-QTOF	splash10-0a4i-0390000000-997f078ed503ecd6924a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al 20V, Positive-QTOF	splash10-0a4i-2900000000-3cbef304a3324e2d361d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al 40V, Positive-QTOF	splash10-052o-6900000000-fef2b1b2359cebf5959f	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

FDB016717

KNApSAcK ID

Not Available

Chemspider ID

35014442

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85239007

PDB ID

Not Available

ChEBI ID

138757

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 10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al (HMDB0037604)

MOL for HMDB0037604 (10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al)

3D MOL for HMDB0037604 (10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al)

3D SDF for HMDB0037604 (10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al)

3D-SDF for HMDB0037604 (10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al)

PDB for HMDB0037604 (10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al)

3D PDB for HMDB0037604 (10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al)

SMILES for HMDB0037604 (10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al)

INCHI for HMDB0037604 (10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al)

Structure for HMDB0037604 (10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al)

3D Structure for HMDB0037604 (10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra