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Showing metabocard for Cyclododecanone (HMDB0031341)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:25 UTC
Update Date2023-02-21 17:20:26 UTC
HMDB IDHMDB0031341
Secondary Accession Numbers
  • HMDB31341
Metabolite Identification
Common NameCyclododecanone
DescriptionCyclododecanone belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. Based on a literature review very few articles have been published on Cyclododecanone.
Structure
Data?1677000026
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031341 (Cyclododecanone)


  Mrv0541 05061305532D          

 13 13  0  0  0  0            999 V2000
    1.4289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
M  END
Download

3D MOL for HMDB0031341 (Cyclododecanone)

HMDB0031341
     RDKit          3D
Cyclododecanone
 35 35  0  0  0  0  0  0  0  0999 V2000
    2.2535   -1.3287   -1.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717   -1.4438   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555   -0.8068    0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192    0.7038    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392    1.0989   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671    2.5018   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199    2.6561   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5354    1.5081    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8251    0.4420   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796   -0.8919   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123   -1.5102    0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -2.4305    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269   -2.1988   -0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4145   -1.1877    0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151   -0.9752    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825    1.2089    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193    0.8986   -0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050    0.7771   -1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4540    0.5118    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141    2.9163    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    3.1273   -0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908    3.5556    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840    2.8865   -1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5426    1.9738    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631    1.2148    1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520    0.3660   -1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264    0.7775   -1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3878   -0.9015   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535   -1.6007   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550   -0.7029    1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457   -2.0868    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153   -2.5635    1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8773   -3.4573    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -3.2254   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757   -1.8134   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
M  END
Download

3D SDF for HMDB0031341 (Cyclododecanone)


  Mrv0541 05061305532D          

 13 13  0  0  0  0            999 V2000
    1.4289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031341

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1CCCCCCCCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h1-11H2

> <INCHI_KEY>
SXVPOSFURRDKBO-UHFFFAOYSA-N

> <FORMULA>
C12H22O

> <MOLECULAR_WEIGHT>
182.3025

> <EXACT_MASS>
182.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.771627005453784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
cyclododecanone

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.155606254666667

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.346983285909678

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
55.8534

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclododecanone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031341 (Cyclododecanone)

HMDB0031341
     RDKit          3D
Cyclododecanone
 35 35  0  0  0  0  0  0  0  0999 V2000
    2.2535   -1.3287   -1.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717   -1.4438   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555   -0.8068    0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192    0.7038    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392    1.0989   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671    2.5018   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199    2.6561   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5354    1.5081    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8251    0.4420   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796   -0.8919   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123   -1.5102    0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -2.4305    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269   -2.1988   -0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4145   -1.1877    0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151   -0.9752    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825    1.2089    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193    0.8986   -0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050    0.7771   -1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4540    0.5118    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141    2.9163    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    3.1273   -0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908    3.5556    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840    2.8865   -1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5426    1.9738    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631    1.2148    1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520    0.3660   -1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264    0.7775   -1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3878   -0.9015   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535   -1.6007   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550   -0.7029    1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457   -2.0868    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153   -2.5635    1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8773   -3.4573    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -3.2254   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757   -1.8134   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
M  END
Download

PDB for HMDB0031341 (Cyclododecanone)

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  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.127  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.357  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.747   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.127   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.357   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.437   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.127   2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   2.667   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.437   4.001   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   12                                                       
CONECT   12   10   11   13                                                  
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0031341 (Cyclododecanone)

COMPND    HMDB0031341
HETATM    1  O1  UNL     1       2.253  -1.329  -1.604  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.672  -1.444  -0.503  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.355  -0.807   0.614  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.519   0.704   0.334  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.239   1.099  -0.321  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.767   2.502  -0.153  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.720   2.656  -0.245  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.535   1.508   0.269  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.825   0.442  -0.708  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.280  -0.892  -0.196  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.512  -1.510   0.918  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.400  -2.430   0.580  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.427  -2.199  -0.590  1.00  0.00           C  
HETATM   14  H1  UNL     1       3.415  -1.188   0.655  1.00  0.00           H  
HETATM   15  H2  UNL     1       1.915  -0.975   1.602  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.582   1.209   1.326  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.419   0.899  -0.266  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.305   0.777  -1.385  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.454   0.512   0.246  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.114   2.916   0.815  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.219   3.127  -0.949  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.991   3.556   0.345  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.984   2.887  -1.298  1.00  0.00           H  
HETATM   24  H11 UNL     1      -2.543   1.974   0.529  1.00  0.00           H  
HETATM   25  H12 UNL     1      -1.163   1.215   1.265  1.00  0.00           H  
HETATM   26  H13 UNL     1      -1.052   0.366  -1.536  1.00  0.00           H  
HETATM   27  H14 UNL     1      -2.726   0.777  -1.354  1.00  0.00           H  
HETATM   28  H15 UNL     1      -3.388  -0.901  -0.002  1.00  0.00           H  
HETATM   29  H16 UNL     1      -2.154  -1.601  -1.078  1.00  0.00           H  
HETATM   30  H17 UNL     1      -1.055  -0.703   1.526  1.00  0.00           H  
HETATM   31  H18 UNL     1      -2.246  -2.087   1.579  1.00  0.00           H  
HETATM   32  H19 UNL     1       0.215  -2.564   1.522  1.00  0.00           H  
HETATM   33  H20 UNL     1      -0.877  -3.457   0.484  1.00  0.00           H  
HETATM   34  H21 UNL     1       0.754  -3.225  -0.982  1.00  0.00           H  
HETATM   35  H22 UNL     1      -0.176  -1.813  -1.438  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4   14   15
CONECT    4    5   16   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   10   26   27
CONECT   10   11   28   29
CONECT   11   12   30   31
CONECT   12   13   32   33
CONECT   13   34   35
END
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SMILES for HMDB0031341 (Cyclododecanone)

O=C1CCCCCCCCCCC1
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INCHI for HMDB0031341 (Cyclododecanone)

InChI=1S/C12H22O/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h1-11H2
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC12H22O
Average Molecular Weight182.3025
Monoisotopic Molecular Weight182.167065326
IUPAC Namecyclododecanone
Traditional Namecyclododecanone
CAS Registry Number830-13-7
SMILES
O=C1CCCCCCCCCCC1
InChI Identifier
InChI=1S/C12H22O/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h1-11H2
InChI KeySXVPOSFURRDKBO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclic ketones
Alternative Parents
Substituents
  • Cyclic ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point59 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility16.91 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.10Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0073 g/LALOGPS
logP4.45ALOGPS
logP4.16ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity55.85 m³·mol⁻¹ChemAxon
Polarizability22.77 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+142.16431661259
DarkChem[M-H]-139.21931661259
DeepCCS[M+H]+151.77330932474
DeepCCS[M-H]-149.17230932474
DeepCCS[M-2H]-185.030932474
DeepCCS[M+Na]+160.57430932474
AllCCS[M+H]+143.132859911
AllCCS[M+H-H2O]+138.932859911
AllCCS[M+NH4]+147.032859911
AllCCS[M+Na]+148.232859911
AllCCS[M-H]-147.132859911
AllCCS[M+Na-2H]-148.132859911
AllCCS[M+HCOO]-149.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CyclododecanoneO=C1CCCCCCCCCCC11968.3Standard polar33892256
CyclododecanoneO=C1CCCCCCCCCCC11560.6Standard non polar33892256
CyclododecanoneO=C1CCCCCCCCCCC11569.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cyclododecanone,1TMS,isomer #1C[Si](C)(C)OC1=CCCCCCCCCCC11663.1Semi standard non polar33892256
Cyclododecanone,1TMS,isomer #1C[Si](C)(C)OC1=CCCCCCCCCCC11652.8Standard non polar33892256
Cyclododecanone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CCCCCCCCCCC11917.7Semi standard non polar33892256
Cyclododecanone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CCCCCCCCCCC11785.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Cyclododecanone EI-B (Non-derivatized)splash10-0a4l-9100000000-9ec8a117768df777e2ed2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Cyclododecanone EI-B (Non-derivatized)splash10-0a4l-9100000000-6fb6aedc0ad900632feb2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Cyclododecanone EI-B (Non-derivatized)splash10-052f-9100000000-ee6ff0fc7fa019b3a4b82017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Cyclododecanone EI-B (Non-derivatized)splash10-0a4l-9100000000-9ec8a117768df777e2ed2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Cyclododecanone EI-B (Non-derivatized)splash10-0a4l-9100000000-6fb6aedc0ad900632feb2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Cyclododecanone EI-B (Non-derivatized)splash10-052f-9100000000-ee6ff0fc7fa019b3a4b82018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclododecanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-0900000000-a9f4fcf935bb3cc051812017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclododecanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclododecanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclododecanone 10V, Positive-QTOFsplash10-001i-0900000000-f61ca1da5e34653888ea2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclododecanone 20V, Positive-QTOFsplash10-001i-2900000000-df8859761f15bb7403332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclododecanone 40V, Positive-QTOFsplash10-01tc-4900000000-3185f21903c9fe45d1de2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclododecanone 10V, Negative-QTOFsplash10-001i-0900000000-01ddd01cec0f99522d9f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclododecanone 20V, Negative-QTOFsplash10-001i-0900000000-c8a3d5e29806c99ab9dd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclododecanone 40V, Negative-QTOFsplash10-0f6x-9800000000-aff386499599ba63e5952016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclododecanone 10V, Positive-QTOFsplash10-0159-0900000000-972426a245d5533481102021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclododecanone 20V, Positive-QTOFsplash10-00lr-0900000000-70d02bd55e757acd00542021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclododecanone 40V, Positive-QTOFsplash10-02t9-0900000000-2823e5cc8739171c257d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclododecanone 10V, Negative-QTOFsplash10-001i-0900000000-2d87f53c30e614a486542021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclododecanone 20V, Negative-QTOFsplash10-001i-0900000000-2d87f53c30e614a486542021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclododecanone 40V, Negative-QTOFsplash10-004i-0900000000-aedef7b3e1e7b2783e542021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003405
KNApSAcK IDC00054114
Chemspider ID12690
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCyclododecanone
METLIN IDNot Available
PubChem Compound13246
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1232391
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .