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Showing metabocard for Octane (HMDB0001485)

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enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2021-10-13 04:35:29 UTC
HMDB IDHMDB0001485
Secondary Accession Numbers
  • HMDB01485
Metabolite Identification
Common NameOctane
DescriptionOctane, also known as N-oktanis a hydrocarbon and an alkane with the chemical formula C8H18, and the condensed structural formula CH3(CH2)6CH3. Octane has many structural isomers that differ by the amount and location of branching in the carbon chain. One of these isomers, 2,2,4-trimethylpentane (commonly called iso-octane) is used as one of the standard values in the octane rating scale. Octane belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2, and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Thus, octane is considered to be a hydrocarbon lipid molecule. Octane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Octane is an alkane and gasoline tasting compound. Outside of the human body, octane has been detected, but not quantified in several different foods, such as pepper (Capsicum annuum), celery stalks, cauliflowers, alcoholic beverages, and corns. One of the isomers, 2,2,4-trimethylpentane or isooctane, is of major importance, as it has been selected as the 100 point on the octane rating scale, with n-heptane as the zero point. Octane is an alkane with the chemical formula C8H18. Octane is a potentially toxic compound. Treatment is mainly symptomatic and supportive. It has 18 isomers. Octane ratings are ratings used to represent the anti-knock performance of petroleum-based fuels (octane is less likely to prematurely combust under pressure than heptane), given as the percentage of 2,2,4-trimethylpentane in an 2,2,4-trimethylpentane / n-heptane mixture that would have the same performance.
Structure
Data?1582752204
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001485 (Octane)


  Mrv1652305271900242D          

  8  7  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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
M  END
Download

3D MOL for HMDB0001485 (Octane)

HMDB0001485
     RDKit          3D
Octane
 26 25  0  0  0  0  0  0  0  0999 V2000
    3.2135   -0.1243    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766   -0.9678   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865   -0.3061   -1.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191    1.0552   -0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1730    0.9945    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417    0.1542   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698    0.1573    0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5864   -0.6685    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011    0.4029    1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0185   -0.7895    0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683    0.6189   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2753   -1.1007    0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296   -1.9750   -0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991   -0.1450   -1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380   -0.9837   -1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368    1.6635   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382    1.5515   -1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1854    0.6448    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417    2.0325    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239   -0.9086   -0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015    0.4935   -1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532   -0.2863    1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    1.1801    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4456   -1.7464    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8574   -0.6023   -0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4739   -0.3449    1.0461 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
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  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
  8 26  1  0
M  END
Download

3D SDF for HMDB0001485 (Octane)


  Mrv1652305271900242D          

  8  7  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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
M  END
> <DATABASE_ID>
HMDB0001485

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3

> <INCHI_KEY>
TVMXDCGIABBOFY-UHFFFAOYSA-N

> <FORMULA>
C8H18

> <MOLECULAR_WEIGHT>
114.2285

> <EXACT_MASS>
114.140850576

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
16.415301047796447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octane

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
4.020275222666667

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
38.6102

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0001485 (Octane)

HMDB0001485
     RDKit          3D
Octane
 26 25  0  0  0  0  0  0  0  0999 V2000
    3.2135   -0.1243    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766   -0.9678   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865   -0.3061   -1.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191    1.0552   -0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1730    0.9945    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417    0.1542   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698    0.1573    0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5864   -0.6685    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011    0.4029    1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0185   -0.7895    0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683    0.6189   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2753   -1.1007    0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296   -1.9750   -0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991   -0.1450   -1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380   -0.9837   -1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368    1.6635   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382    1.5515   -1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1854    0.6448    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417    2.0325    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239   -0.9086   -0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015    0.4935   -1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532   -0.2863    1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    1.1801    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4456   -1.7464    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8574   -0.6023   -0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4739   -0.3449    1.0461 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
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  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
  8 26  1  0
M  END
Download

PDB for HMDB0001485 (Octane)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
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                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0001485 (Octane)

COMPND    HMDB0001485
HETATM    1  C1  UNL     1       3.213  -0.124   0.570  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.077  -0.968  -0.016  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.486  -0.306  -1.219  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.919   1.055  -0.894  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.173   0.994   0.141  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.342   0.154  -0.284  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.370   0.157   0.809  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.586  -0.668   0.463  1.00  0.00           C  
HETATM    9  H1  UNL     1       2.801   0.403   1.445  1.00  0.00           H  
HETATM   10  H2  UNL     1       4.019  -0.790   0.883  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.568   0.619  -0.189  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.275  -1.101   0.741  1.00  0.00           H  
HETATM   13  H5  UNL     1       2.430  -1.975  -0.291  1.00  0.00           H  
HETATM   14  H6  UNL     1       2.299  -0.145  -1.960  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.738  -0.984  -1.653  1.00  0.00           H  
HETATM   16  H8  UNL     1       1.737   1.663  -0.474  1.00  0.00           H  
HETATM   17  H9  UNL     1       0.538   1.552  -1.783  1.00  0.00           H  
HETATM   18  H10 UNL     1       0.185   0.645   1.120  1.00  0.00           H  
HETATM   19  H11 UNL     1      -0.542   2.033   0.280  1.00  0.00           H  
HETATM   20  H12 UNL     1      -1.024  -0.909  -0.445  1.00  0.00           H  
HETATM   21  H13 UNL     1      -1.801   0.494  -1.217  1.00  0.00           H  
HETATM   22  H14 UNL     1      -1.953  -0.286   1.752  1.00  0.00           H  
HETATM   23  H15 UNL     1      -2.718   1.180   1.046  1.00  0.00           H  
HETATM   24  H16 UNL     1      -3.446  -1.746   0.689  1.00  0.00           H  
HETATM   25  H17 UNL     1      -3.857  -0.602  -0.609  1.00  0.00           H  
HETATM   26  H18 UNL     1      -4.474  -0.345   1.046  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   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   24   25   26
END
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SMILES for HMDB0001485 (Octane)

CCCCCCCC
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INCHI for HMDB0001485 (Octane)

InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
CH3-[CH2]6-CH3ChEBI
N-OctaneChEBI
N-OktanChEBI
OktanChEBI
Chemical FormulaC8H18
Average Molecular Weight114.2285
Monoisotopic Molecular Weight114.140850576
IUPAC Nameoctane
Traditional Nameoctane
CAS Registry Number111-65-9
SMILES
CCCCCCCC
InChI Identifier
InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
InChI KeyTVMXDCGIABBOFY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentAlkanes
Alternative ParentsNot Available
Substituents
  • Acyclic alkane
  • Alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Health effectOrganoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Environmental roleIndirect biological roleBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-56.8 °CNot Available
Boiling Point125.00 to 126.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.00066 mg/mLNot Available
LogP5.18MILLER,MM ET AL. (1985)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0034 g/LALOGPS
logP4.73ALOGPS
logP4.02ChemAxon
logS-4.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity38.61 m³·mol⁻¹ChemAxon
Polarizability16.42 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+126.6931661259
DarkChem[M-H]-123.16331661259
AllCCS[M+H]+130.70732859911
AllCCS[M-H]-135.83332859911
DeepCCS[M+H]+135.8730932474
DeepCCS[M-H]-133.66230932474
DeepCCS[M-2H]-169.25830932474
DeepCCS[M+Na]+144.29130932474
AllCCS[M+H]+130.732859911
AllCCS[M+H-H2O]+126.432859911
AllCCS[M+NH4]+134.732859911
AllCCS[M+Na]+135.932859911
AllCCS[M-H]-135.832859911
AllCCS[M+Na-2H]-139.132859911
AllCCS[M+HCOO]-142.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
OctaneCCCCCCCC798.2Standard polar33892256
OctaneCCCCCCCC799.2Standard non polar33892256
OctaneCCCCCCCC785.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Octane EI-B (Non-derivatized)splash10-052o-9000000000-dff2329c36bee36d9e672017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octane EI-B (Non-derivatized)splash10-0006-9000000000-8dd19c0387246b61990c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octane EI-B (Non-derivatized)splash10-0006-9000000000-d2e1916d68421b9156162017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octane CI-B (Non-derivatized)splash10-08fr-9600000000-0ad297c5bbdcd8255dfc2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octane EI-B (Non-derivatized)splash10-052o-9000000000-dff2329c36bee36d9e672018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octane EI-B (Non-derivatized)splash10-0006-9000000000-8dd19c0387246b61990c2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octane EI-B (Non-derivatized)splash10-0006-9000000000-d2e1916d68421b9156162018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octane CI-B (Non-derivatized)splash10-08fr-9600000000-0ad297c5bbdcd8255dfc2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octane GC-MS (Non-derivatized) - 70eV, Positivesplash10-056u-9100000000-734169bf6be23396487a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-6a16a91b5d23781341162014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Octane Quattro_QQQ 10V, N/A-QTOF (Annotated)splash10-014i-9200000000-7fa018b6e4635a5516212012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Octane Quattro_QQQ 25V, N/A-QTOF (Annotated)splash10-05mo-9000000000-ad7800923a7f89ae82a72012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Octane Quattro_QQQ 40V, N/A-QTOF (Annotated)splash10-0aru-9100000000-a5dddfe6f629d1371fac2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Octane EI-B (JEOL JMS-D-3000) , Positive-QTOFsplash10-052o-9000000000-dff2329c36bee36d9e672012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Octane EI-B (HITACHI RMU-6M) , Positive-QTOFsplash10-0006-9000000000-8dd19c0387246b61990c2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Octane EI-B (HITACHI M-80B) , Positive-QTOFsplash10-0006-9000000000-0f2c1fefb3562ddd291c2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Octane CI-B (FINNIGAN-MAT 4500) , Positive-QTOFsplash10-08fr-9600000000-0ad297c5bbdcd8255dfc2012-08-31HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octane 10V, Positive-QTOFsplash10-014i-0900000000-3d7f12397b129744ef332017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octane 20V, Positive-QTOFsplash10-014i-2900000000-c56ee324b0ebcfc751e72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octane 40V, Positive-QTOFsplash10-052f-9000000000-fdc491d96317782d74122017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octane 10V, Negative-QTOFsplash10-03di-0900000000-eaa7ee0ef9699808e7002017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octane 20V, Negative-QTOFsplash10-03di-0900000000-486b5b971ea4d9a97ecb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octane 40V, Negative-QTOFsplash10-03di-9600000000-9ddf08fb6c571b873cbe2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octane 10V, Positive-QTOFsplash10-0ab9-9100000000-c3e1fce5b7d3e8c85d1a2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octane 20V, Positive-QTOFsplash10-0ab9-9000000000-6a868d2187f17076cbf62021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octane 40V, Positive-QTOFsplash10-052f-9000000000-8fc55807287b28c39f952021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octane 10V, Negative-QTOFsplash10-03di-0900000000-e85376f8875d5d8518a42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octane 20V, Negative-QTOFsplash10-03di-0900000000-7f4fa004fea60c3d18b72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octane 40V, Negative-QTOFsplash10-08fr-9500000000-7ccbab85bd6d6023347e2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)2012-12-04Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Breath
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Both
Transient wheezing		 details
BreathDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Both
Asthma		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) non progressor details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) progressor details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothAutism details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothPervasive Developmental Disorder Not Otherwise Specified details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis		 details
Associated Disorders and Diseases
Disease References
Asthma
  1. Smolinska A, Klaassen EM, Dallinga JW, van de Kant KD, Jobsis Q, Moonen EJ, van Schayck OC, Dompeling E, van Schooten FJ: Profiling of volatile organic compounds in exhaled breath as a strategy to find early predictive signatures of asthma in children. PLoS One. 2014 Apr 21;9(4):e95668. doi: 10.1371/journal.pone.0095668. eCollection 2014. [PubMed:24752575 ]
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Autism
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000758
KNApSAcK IDC00035857
Chemspider ID349
KEGG Compound IDC01387
BioCyc IDCPD-148
BiGG IDNot Available
Wikipedia LinkOctane
METLIN ID6270
PubChem Compound356
PDB IDNot Available
ChEBI ID17590
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1270561
References
Synthesis ReferenceLewis, H. F.; Yohe, G. R. The preparation of pure octane. Proceedings of the Iowa Academy of Science (1925), 32 327-8.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Kiso Y: Antioxidative roles of sesamin, a functional lignan in sesame seed, and it's effect on lipid- and alcohol-metabolism in the liver: a DNA microarray study. Biofactors. 2004;21(1-4):191-6. [PubMed:15630196 ]
  2. Claes C, Zivojnovic R: The use of perfluorocarbon liquids in vitreous surgery. Bull Soc Belge Ophtalmol. 1990;238:145-50. [PubMed:2131117 ]
  3. Kramer KE, Andrews AR: Screening method for 11-nor-delta9-tetrahydrocannabinol-9-carboxylic acid in urine using hollow fiber membrane solvent microextraction with in-tube derivatization. J Chromatogr B Biomed Sci Appl. 2001 Aug 25;760(1):27-36. [PubMed:11522063 ]
  4. Ivanova M, Piunti A, Marziali E, Komarova N, Raggi MA, Kenndler E: Microemulsion electrokinetic chromatography applied for separation of levetiracetam from other antiepileptic drugs in polypharmacy. Electrophoresis. 2003 Mar;24(6):992-8. [PubMed:12658687 ]
  5. Le Mer Y, Haut J: [Use of perfluoro-octane liquid in the treatment of giant tears with inversion of the retina: preliminary results]. J Fr Ophtalmol. 1990;13(5):247-51. [PubMed:2258547 ]
  6. Watzer B, Reinalter S, Seyberth HW, Schweer H: Determination of free and glucuronide conjugated 20-hydroxyarachidonic acid (20-HETE) in urine by gas chromatography/negative ion chemical ionization mass spectrometry. Prostaglandins Leukot Essent Fatty Acids. 2000 Mar;62(3):175-81. [PubMed:10841040 ]
  7. Hahn I, Scherer PW, Mozell MM: A mass transport model of olfaction. J Theor Biol. 1994 Mar 21;167(2):115-28. [PubMed:8207942 ]
  8. Stone WL: Hydrophobic interaction of alkanes with liposomes and lipoproteins. J Biol Chem. 1975 Jun 10;250(11):4368-70. [PubMed:165199 ]

Enzymes

Enzyme Details
1. Cytochrome P450 4A11
General function:
Involved in monooxygenase activity
Specific function:
Catalyzes the omega- and (omega-1)-hydroxylation of various fatty acids such as laurate, myristate and palmitate. Has little activity toward prostaglandins A1 and E1. Oxidizes arachidonic acid to 20-hydroxyeicosatetraenoic acid (20-HETE).
Gene Name:
CYP4A11
Uniprot ID:
Q02928
Molecular weight:
59347.31
Reactions
Octane + reduced rubredoxin + Oxygen → Octanol + oxidized rubredoxin + Waterdetails
Enzyme Details
2. Cytochrome P450 4A22
General function:
Involved in monooxygenase activity
Specific function:
Catalyzes the omega- and (omega-1)-hydroxylation of various fatty acids such as laurate and palmitate. Shows no activity towards arachidonic acid and prostaglandin A1. Lacks functional activity in the kidney and does not contribute to renal 20-hydroxyeicosatetraenoic acid (20-HETE) biosynthesis.
Gene Name:
CYP4A22
Uniprot ID:
Q5TCH4
Molecular weight:
59245.28
Reactions
Octane + reduced rubredoxin + Oxygen → Octanol + oxidized rubredoxin + Waterdetails