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Showing metabocard for Cyclooctane (HMDB0250661)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:45:24 UTC
Update Date2021-09-26 23:02:15 UTC
HMDB IDHMDB0250661
Secondary Accession NumbersNone
Metabolite Identification
Common NameCyclooctane
DescriptionCyclooctane belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains). Based on a literature review a significant number of articles have been published on Cyclooctane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cyclooctane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cyclooctane is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0250661 (Cyclooctane)


  Mrv1652309112109452D          

  8  8  0  0  0  0            999 V2000
    0.9959    1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -0.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0250661 (Cyclooctane)

HMDB0250661
     RDKit          3D
Cyclooctane
 24 24  0  0  0  0  0  0  0  0999 V2000
   -0.5639    1.5971   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7204    0.7293   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911   -0.5291    0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375   -1.5431   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219   -1.6661   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4395   -0.7676    0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468    0.6373    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    1.5710    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    1.3557   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494    2.6493   -0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374    0.3690   -1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5378    1.2587    0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994   -0.3004    1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4078   -0.9372    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0238   -1.3039   -1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066   -2.5603   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -1.5081   -1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303   -2.7221   -0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648   -0.7727    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902   -1.1890    0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6015    1.0497    0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611    0.5410   -0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767    1.4300    1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9773    2.6115    0.4474 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  1  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
M  END
Download

3D SDF for HMDB0250661 (Cyclooctane)


  Mrv1652309112109452D          

  8  8  0  0  0  0            999 V2000
    0.9959    1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -0.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250661

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CCCCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C8H16/c1-2-4-6-8-7-5-3-1/h1-8H2

> <INCHI_KEY>
WJTCGQSWYFHTAC-UHFFFAOYSA-N

> <FORMULA>
C8H16

> <MOLECULAR_WEIGHT>
112.216

> <EXACT_MASS>
112.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
14.80111363611237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclooctane

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
3.5565493200000002

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
36.808

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclooctane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0250661 (Cyclooctane)

HMDB0250661
     RDKit          3D
Cyclooctane
 24 24  0  0  0  0  0  0  0  0999 V2000
   -0.5639    1.5971   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7204    0.7293   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911   -0.5291    0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375   -1.5431   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219   -1.6661   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4395   -0.7676    0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468    0.6373    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    1.5710    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    1.3557   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494    2.6493   -0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374    0.3690   -1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5378    1.2587    0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994   -0.3004    1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4078   -0.9372    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0238   -1.3039   -1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066   -2.5603   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -1.5081   -1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303   -2.7221   -0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648   -0.7727    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902   -1.1890    0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6015    1.0497    0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611    0.5410   -0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767    1.4300    1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9773    2.6115    0.4474 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  1  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
M  END
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PDB for HMDB0250661 (Cyclooctane)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.859   2.782   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.282   2.193   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.871   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.282  -0.653   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.859  -1.242   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.436  -0.653   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.153   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.436   2.193   0.000  0.00  0.00           C+0
CONECT    1    2    8                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    1                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0250661 (Cyclooctane)

COMPND    HMDB0250661
HETATM    1  C1  UNL     1      -0.564   1.597  -0.569  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.720   0.729  -0.286  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.391  -0.529   0.494  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.737  -1.543  -0.365  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.722  -1.666  -0.296  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.439  -0.768   0.659  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.647   0.637   0.101  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.532   1.571   0.450  1.00  0.00           C  
HETATM    9  H1  UNL     1      -0.081   1.356  -1.563  1.00  0.00           H  
HETATM   10  H2  UNL     1      -0.949   2.649  -0.720  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.137   0.369  -1.271  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.538   1.259   0.237  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.899  -0.300   1.441  1.00  0.00           H  
HETATM   14  H6  UNL     1      -2.408  -0.937   0.787  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.024  -1.304  -1.433  1.00  0.00           H  
HETATM   16  H8  UNL     1      -1.207  -2.560  -0.205  1.00  0.00           H  
HETATM   17  H9  UNL     1       1.214  -1.508  -1.303  1.00  0.00           H  
HETATM   18  H10 UNL     1       1.030  -2.722  -0.031  1.00  0.00           H  
HETATM   19  H11 UNL     1       1.065  -0.773   1.682  1.00  0.00           H  
HETATM   20  H12 UNL     1       2.490  -1.189   0.736  1.00  0.00           H  
HETATM   21  H13 UNL     1       2.602   1.050   0.507  1.00  0.00           H  
HETATM   22  H14 UNL     1       1.761   0.541  -0.991  1.00  0.00           H  
HETATM   23  H15 UNL     1       0.177   1.430   1.491  1.00  0.00           H  
HETATM   24  H16 UNL     1       0.977   2.612   0.447  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4   13   14
CONECT    4    5   15   16
CONECT    5    6   17   18
CONECT    6    7   19   20
CONECT    7    8   21   22
CONECT    8   23   24
END
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SMILES for HMDB0250661 (Cyclooctane)

C1CCCCCCC1
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INCHI for HMDB0250661 (Cyclooctane)

InChI=1S/C8H16/c1-2-4-6-8-7-5-3-1/h1-8H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2-CyclooctaneMeSH
Chemical FormulaC8H16
Average Molecular Weight112.216
Monoisotopic Molecular Weight112.125200515
IUPAC Namecyclooctane
Traditional Namecyclooctane
CAS Registry NumberNot Available
SMILES
C1CCCCCCC1
InChI Identifier
InChI=1S/C8H16/c1-2-4-6-8-7-5-3-1/h1-8H2
InChI KeyWJTCGQSWYFHTAC-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 location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.62ALOGPS
logP3.56ChemAxon
logS-4.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity36.81 m³·mol⁻¹ChemAxon
Polarizability14.8 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+136.01430932474
DeepCCS[M-H]-133.77730932474
DeepCCS[M-2H]-169.43430932474
DeepCCS[M+Na]+144.49630932474
AllCCS[M+H]+124.332859911
AllCCS[M+H-H2O]+119.432859911
AllCCS[M+NH4]+128.932859911
AllCCS[M+Na]+130.232859911
AllCCS[M-H]-125.632859911
AllCCS[M+Na-2H]-128.232859911
AllCCS[M+HCOO]-131.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CyclooctaneC1CCCCCCC1977.1Standard polar33892256
CyclooctaneC1CCCCCCC1937.8Standard non polar33892256
CyclooctaneC1CCCCCCC1932.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cyclooctane GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dl-9300000000-864f248e5cc24a2bdb0e2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclooctane 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 - Cyclooctane 10V, Positive-QTOFsplash10-03di-4900000000-552f614b499b9d1dda802021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclooctane 20V, Positive-QTOFsplash10-08fr-9300000000-a3c0bea2118465d1b5ac2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclooctane 40V, Positive-QTOFsplash10-0a4l-9000000000-72bfa184d98021d42fd32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclooctane 10V, Negative-QTOFsplash10-03di-0900000000-11928ed622f3341a1add2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclooctane 20V, Negative-QTOFsplash10-0bt9-0900000000-fa0db21ac0939c4ff3eb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclooctane 40V, Negative-QTOFsplash10-0bt9-1900000000-4e99e8a753511743dd662021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00057568
Chemspider ID8909
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCyclooctane
METLIN IDNot Available
PubChem Compound9266
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]