Showing metabocard for Octane (MMDBc0048018)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-04-19 21:49:49 UTC
Update Date2024-10-07 04:15:42 UTC
Metabolite IDMMDBc0048018
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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9250b0e1d8>


  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
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3D MOL for #<Metabolite:0x00007f9250b0e1d8>

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
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3D SDF for #<Metabolite:0x00007f9250b0e1d8>


  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>
MMDBc0048018

> <DATABASE_NAME>
MIME

> <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

$$$$
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3D-SDF for #<Metabolite:0x00007f9250b0e1d8>

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
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PDB for #<Metabolite:0x00007f9250b0e1d8>

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 #<Metabolite:0x00007f9250b0e1d8>

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 #<Metabolite:0x00007f9250b0e1d8>

CCCCCCCC
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INCHI for #<Metabolite:0x00007f9250b0e1d8>

InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
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Synonyms
ValueSource
CH3-[CH2]6-CH3ChEBI
N-OctaneChEBI
N-OktanChEBI
OktanChEBI
Molecular FormulaC8H18
Average Mass114.2285
Monoisotopic Mass114.140850576
IUPAC Nameoctane
Traditional Nameoctane
CAS Registry NumberNot Available
SMILES
CCCCCCCC
InChI Identifier
InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
InChI KeyTVMXDCGIABBOFY-UHFFFAOYSA-N