Hmdb loader

Showing metabocard for Cyclotetradecane (HMDB0033567)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 18:18:08 UTC
Update Date2022-03-07 02:53:46 UTC
HMDB IDHMDB0033567
Secondary Accession Numbers
  • HMDB33567
Metabolite Identification
Common NameCyclotetradecane
DescriptionCyclotetradecane belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains). Cyclotetradecane has been detected, but not quantified in, several different foods, such as red tea, green tea, herbal tea, black tea, and herbs and spices. This could make cyclotetradecane a potential biomarker for the consumption of these foods. Cyclotetradecane is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Cyclotetradecane.
Structure
Data?1563862425
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033567 (Cyclotetradecane)


  Mrv0541 05061307122D          

 14 14  0  0  0  0            999 V2000
    2.3263    1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364    1.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    1.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064    0.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360    0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664   -0.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364   -0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659   -0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5963   -1.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -1.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461   -1.9213    0.0000 C   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
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033567 (Cyclotetradecane)

HMDB0033567
     RDKit          3D
Cyclotetradecane
 42 42  0  0  0  0  0  0  0  0999 V2000
   -1.3353   -1.7942    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0372   -2.1727    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9673   -2.7073   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1314   -1.8007   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417   -1.0974    0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732    0.3706    0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608    1.0876   -0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6810    2.5067   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2254    2.8016   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362    1.5891   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714    1.8640    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483    0.6993   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2638   -0.2637    0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209   -1.0767    1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8130   -2.7803   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1667   -1.2544   -0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781   -1.2555    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1368   -2.9280    1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491   -3.7124    0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4153   -2.9606   -1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159   -2.5150   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029   -1.1688   -1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -1.6092    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576   -1.2955    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230    0.9016    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809    0.5938    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967    0.6777   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8858    1.2114   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815    3.2734   -0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444    2.6513    0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450    3.5233    0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0855    3.2948   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560    1.1436   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241    0.8722    0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3785    2.7909   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1284    1.9999    1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4575    0.2465   -1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8932    1.1449   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1313   -0.8736    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374    0.3403    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608   -1.8660    1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4968   -0.4524    1.8800 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  1  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
M  END
Download

3D SDF for HMDB0033567 (Cyclotetradecane)


  Mrv0541 05061307122D          

 14 14  0  0  0  0            999 V2000
    2.3263    1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364    1.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    1.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064    0.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360    0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664   -0.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364   -0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659   -0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5963   -1.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -1.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461   -1.9213    0.0000 C   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
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033567

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CCCCCCCCCCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H28/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1-14H2

> <INCHI_KEY>
KATXJJSCAPBIOB-UHFFFAOYSA-N

> <FORMULA>
C14H28

> <MOLECULAR_WEIGHT>
196.3721

> <EXACT_MASS>
196.219100896

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.525161864555123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclotetradecane

> <ALOGPS_LOGP>
7.43

> <JCHEM_LOGP>
6.22396131

> <ALOGPS_LOGS>
-6.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
64.414

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.91e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclotetradecane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033567 (Cyclotetradecane)

HMDB0033567
     RDKit          3D
Cyclotetradecane
 42 42  0  0  0  0  0  0  0  0999 V2000
   -1.3353   -1.7942    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0372   -2.1727    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9673   -2.7073   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1314   -1.8007   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417   -1.0974    0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732    0.3706    0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608    1.0876   -0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6810    2.5067   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2254    2.8016   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362    1.5891   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714    1.8640    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483    0.6993   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2638   -0.2637    0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209   -1.0767    1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8130   -2.7803   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1667   -1.2544   -0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781   -1.2555    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1368   -2.9280    1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491   -3.7124    0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4153   -2.9606   -1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159   -2.5150   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029   -1.1688   -1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -1.6092    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576   -1.2955    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230    0.9016    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809    0.5938    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967    0.6777   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8858    1.2114   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815    3.2734   -0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444    2.6513    0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450    3.5233    0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0855    3.2948   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560    1.1436   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241    0.8722    0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3785    2.7909   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1284    1.9999    1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4575    0.2465   -1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8932    1.1449   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1313   -0.8736    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374    0.3403    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608   -1.8660    1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4968   -0.4524    1.8800 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  1  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
M  END
Download

PDB for HMDB0033567 (Cyclotetradecane)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.342   2.816   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.334   1.652   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.855   2.525   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.822   1.943   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.359   1.070   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.814   0.779   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.351  -0.094   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.318  -0.676   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.855  -1.549   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.310  -1.840   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.846  -2.713   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.814  -3.295   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.334  -2.422   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.326  -3.586   0.000  0.00  0.00           C+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   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   14                                                       
CONECT   14   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
Download

3D PDB for HMDB0033567 (Cyclotetradecane)

COMPND    HMDB0033567
HETATM    1  C1  UNL     1      -1.335  -1.794   0.150  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.037  -2.173   0.733  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.967  -2.707  -0.297  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.131  -1.801  -0.642  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.742  -1.097   0.511  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.573   0.371   0.589  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.061   1.088  -0.594  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.681   2.507  -0.153  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.225   2.802  -0.428  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.636   1.589  -0.394  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.071   1.864   0.059  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.948   0.699  -0.398  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.264  -0.264   0.692  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.121  -1.077   1.189  1.00  0.00           C  
HETATM   15  H1  UNL     1      -1.813  -2.780  -0.099  1.00  0.00           H  
HETATM   16  H2  UNL     1      -1.167  -1.254  -0.780  1.00  0.00           H  
HETATM   17  H3  UNL     1       0.378  -1.255   1.254  1.00  0.00           H  
HETATM   18  H4  UNL     1      -0.137  -2.928   1.547  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.349  -3.712   0.053  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.415  -2.961  -1.247  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.916  -2.515  -1.045  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.903  -1.169  -1.526  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.367  -1.609   1.449  1.00  0.00           H  
HETATM   24  H10 UNL     1       3.858  -1.295   0.582  1.00  0.00           H  
HETATM   25  H11 UNL     1       3.523   0.902   0.901  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.881   0.594   1.455  1.00  0.00           H  
HETATM   27  H13 UNL     1       1.197   0.678  -1.104  1.00  0.00           H  
HETATM   28  H14 UNL     1       2.886   1.211  -1.353  1.00  0.00           H  
HETATM   29  H15 UNL     1       2.281   3.273  -0.679  1.00  0.00           H  
HETATM   30  H16 UNL     1       1.844   2.651   0.934  1.00  0.00           H  
HETATM   31  H17 UNL     1      -0.145   3.523   0.329  1.00  0.00           H  
HETATM   32  H18 UNL     1       0.086   3.295  -1.423  1.00  0.00           H  
HETATM   33  H19 UNL     1      -0.756   1.144  -1.421  1.00  0.00           H  
HETATM   34  H20 UNL     1      -0.224   0.872   0.338  1.00  0.00           H  
HETATM   35  H21 UNL     1      -2.378   2.791  -0.469  1.00  0.00           H  
HETATM   36  H22 UNL     1      -2.128   2.000   1.158  1.00  0.00           H  
HETATM   37  H23 UNL     1      -2.458   0.247  -1.271  1.00  0.00           H  
HETATM   38  H24 UNL     1      -3.893   1.145  -0.751  1.00  0.00           H  
HETATM   39  H25 UNL     1      -4.131  -0.874   0.374  1.00  0.00           H  
HETATM   40  H26 UNL     1      -3.637   0.340   1.568  1.00  0.00           H  
HETATM   41  H27 UNL     1      -2.561  -1.866   1.868  1.00  0.00           H  
HETATM   42  H28 UNL     1      -1.497  -0.452   1.880  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9   29   30
CONECT    9   10   31   32
CONECT   10   11   33   34
CONECT   11   12   35   36
CONECT   12   13   37   38
CONECT   13   14   39   40
CONECT   14   41   42
END
Download

SMILES for HMDB0033567 (Cyclotetradecane)

C1CCCCCCCCCCCCC1
Download

INCHI for HMDB0033567 (Cyclotetradecane)

InChI=1S/C14H28/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1-14H2
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
1,8-Diazacyclotetradecane-2,9-dioneHMDB
Chemical FormulaC14H28
Average Molecular Weight196.3721
Monoisotopic Molecular Weight196.219100896
IUPAC Namecyclotetradecane
Traditional Namecyclotetradecane
CAS Registry Number295-17-0
SMILES
C1CCCCCCCCCCCCC1
InChI Identifier
InChI=1S/C14H28/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1-14H2
InChI KeyKATXJJSCAPBIOB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains).
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassCycloalkanes
Direct ParentCycloalkanes
Alternative ParentsNot Available
Substituents
  • Cycloalkane
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point56.2 °CNot Available
Boiling Point280.00 to 281.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility0.011 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP7.379 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.9e-05 g/LALOGPS
logP7.43ALOGPS
logP6.22ChemAxon
logS-6.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity64.41 m³·mol⁻¹ChemAxon
Polarizability26.53 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+148.94731661259
DarkChem[M-H]-146.38931661259
DeepCCS[M+H]+156.65230932474
DeepCCS[M-H]-153.82530932474
DeepCCS[M-2H]-190.37330932474
DeepCCS[M+Na]+166.03530932474
AllCCS[M+H]+148.432859911
AllCCS[M+H-H2O]+144.332859911
AllCCS[M+NH4]+152.232859911
AllCCS[M+Na]+153.332859911
AllCCS[M-H]-154.132859911
AllCCS[M+Na-2H]-154.832859911
AllCCS[M+HCOO]-155.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CyclotetradecaneC1CCCCCCCCCCCCC11809.3Standard polar33892256
CyclotetradecaneC1CCCCCCCCCCCCC11557.5Standard non polar33892256
CyclotetradecaneC1CCCCCCCCCCCCC11535.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cyclotetradecane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-0900000000-8235a13b12307b11a2602017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclotetradecane 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 - Cyclotetradecane 10V, Positive-QTOFsplash10-0002-0900000000-ef91d6b8f3a0467dec152016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclotetradecane 20V, Positive-QTOFsplash10-0002-2900000000-a1144692016ec64a5d222016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclotetradecane 40V, Positive-QTOFsplash10-0ch1-9700000000-dcf45e01d175522ddb622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclotetradecane 10V, Negative-QTOFsplash10-0002-0900000000-417a259e92878e8f4d492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclotetradecane 20V, Negative-QTOFsplash10-0002-0900000000-417a259e92878e8f4d492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclotetradecane 40V, Negative-QTOFsplash10-00kb-3900000000-0859c210cdbe5a9376152016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclotetradecane 10V, Positive-QTOFsplash10-0002-0900000000-a0f920ab05a22141e09f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclotetradecane 20V, Positive-QTOFsplash10-0002-0900000000-a0f920ab05a22141e09f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclotetradecane 40V, Positive-QTOFsplash10-0002-0900000000-ffbe42ba836f2a30dbfe2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclotetradecane 10V, Negative-QTOFsplash10-0002-0900000000-a144c2e247ea7109ab952021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclotetradecane 20V, Negative-QTOFsplash10-0007-0900000000-38b8e7c1d2f80330555b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclotetradecane 40V, Negative-QTOFsplash10-0006-0900000000-52bd20adb152414b23402021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011637
KNApSAcK IDC00055189
Chemspider ID60847
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCyclotetradecane
METLIN IDNot Available
PubChem Compound67524
PDB IDNot Available
ChEBI ID89715
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1466631
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.. .