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Showing metabocard for Isononane (HMDB0031556)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:02 UTC
Update Date2022-03-07 02:53:01 UTC
HMDB IDHMDB0031556
Secondary Accession Numbers
  • HMDB31556
Metabolite Identification
Common NameIsononane
DescriptionIsononane, also known as dimethyl-heptane or 2-methyl octane, belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Based on a literature review a significant number of articles have been published on Isononane.
Structure
Data?1563862140
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031556 (Isononane)

  Mrv0541 05061306002D          

  9  8  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
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031556 (Isononane)

HMDB0031556
     RDKit          3D
Isononane
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.6643   -0.3797   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881    0.3674    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967   -0.4475   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    0.3811   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995   -0.2973   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509    0.6349   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7803    0.0593   -0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887   -1.2570    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8503    1.0106   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2103   -0.4499    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785   -1.3953   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3395    0.1413   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189    0.6049    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460    1.3349   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146   -0.6939   -1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321   -1.3697    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782    0.5566    1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105    1.3781   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327   -1.2938   -0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527   -0.3782   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745    1.6195   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961    0.8127    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8630   -0.0180   -1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675   -1.5071    0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449   -1.0503    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -2.0536   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8436    1.0378    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6586    2.0469   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8173    0.6056   -0.3445 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
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
M  END
Download

3D SDF for HMDB0031556 (Isononane)

  Mrv0541 05061306002D          

  9  8  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
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031556

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H20/c1-4-5-6-7-8-9(2)3/h9H,4-8H2,1-3H3

> <INCHI_KEY>
ZUBZATZOEPUUQF-UHFFFAOYSA-N

> <FORMULA>
C9H20

> <MOLECULAR_WEIGHT>
128.2551

> <EXACT_MASS>
128.15650064

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.252789673006127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyloctane

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
4.307294319

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
43.1588

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyloctane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031556 (Isononane)

HMDB0031556
     RDKit          3D
Isononane
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.6643   -0.3797   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881    0.3674    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967   -0.4475   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    0.3811   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995   -0.2973   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509    0.6349   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7803    0.0593   -0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887   -1.2570    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8503    1.0106   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2103   -0.4499    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785   -1.3953   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3395    0.1413   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189    0.6049    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460    1.3349   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146   -0.6939   -1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321   -1.3697    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782    0.5566    1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105    1.3781   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327   -1.2938   -0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527   -0.3782   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745    1.6195   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961    0.8127    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8630   -0.0180   -1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675   -1.5071    0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449   -1.0503    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -2.0536   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8436    1.0378    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6586    2.0469   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8173    0.6056   -0.3445 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
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
M  END
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PDB for HMDB0031556 (Isononane)

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       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.955   1.127   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    2    3    8                                                  
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0031556 (Isononane)

COMPND    HMDB0031556
HETATM    1  C1  UNL     1       4.664  -0.380  -0.026  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.388   0.367   0.217  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.197  -0.448  -0.305  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.966   0.381  -0.017  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.299  -0.297  -0.478  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.451   0.635  -0.131  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.780   0.059  -0.548  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.989  -1.257   0.170  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.850   1.011  -0.016  1.00  0.00           C  
HETATM   10  H1  UNL     1       5.210  -0.450   0.934  1.00  0.00           H  
HETATM   11  H2  UNL     1       4.478  -1.395  -0.440  1.00  0.00           H  
HETATM   12  H3  UNL     1       5.339   0.141  -0.752  1.00  0.00           H  
HETATM   13  H4  UNL     1       3.219   0.605   1.281  1.00  0.00           H  
HETATM   14  H5  UNL     1       3.446   1.335  -0.338  1.00  0.00           H  
HETATM   15  H6  UNL     1       2.315  -0.694  -1.359  1.00  0.00           H  
HETATM   16  H7  UNL     1       2.132  -1.370   0.308  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.878   0.557   1.071  1.00  0.00           H  
HETATM   18  H9  UNL     1       1.011   1.378  -0.501  1.00  0.00           H  
HETATM   19  H10 UNL     1      -0.433  -1.294  -0.057  1.00  0.00           H  
HETATM   20  H11 UNL     1      -0.253  -0.378  -1.585  1.00  0.00           H  
HETATM   21  H12 UNL     1      -1.274   1.620  -0.610  1.00  0.00           H  
HETATM   22  H13 UNL     1      -1.496   0.813   0.963  1.00  0.00           H  
HETATM   23  H14 UNL     1      -2.863  -0.018  -1.632  1.00  0.00           H  
HETATM   24  H15 UNL     1      -4.068  -1.507   0.060  1.00  0.00           H  
HETATM   25  H16 UNL     1      -2.845  -1.050   1.258  1.00  0.00           H  
HETATM   26  H17 UNL     1      -2.323  -2.054  -0.166  1.00  0.00           H  
HETATM   27  H18 UNL     1      -3.844   1.038   1.082  1.00  0.00           H  
HETATM   28  H19 UNL     1      -3.659   2.047  -0.364  1.00  0.00           H  
HETATM   29  H20 UNL     1      -4.817   0.606  -0.345  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8    9   23
CONECT    8   24   25   26
CONECT    9   27   28   29
END
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SMILES for HMDB0031556 (Isononane)

CCCCCCC(C)C
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INCHI for HMDB0031556 (Isononane)

InChI=1S/C9H20/c1-4-5-6-7-8-9(2)3/h9H,4-8H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Methyl octaneHMDB
2-Methyl-octaneHMDB
2-METHYLOCTANE, 99%HMDB
C8-10-Iso-alkanesHMDB
Dimethyl-heptaneHMDB
DimethylheptaneHMDB
Octane, 2-methyl- (8ci)(9ci)HMDB
Chemical FormulaC9H20
Average Molecular Weight128.2551
Monoisotopic Molecular Weight128.15650064
IUPAC Name2-methyloctane
Traditional Name2-methyloctane
CAS Registry Number3221-61-2
SMILES
CCCCCCC(C)C
InChI Identifier
InChI=1S/C9H20/c1-4-5-6-7-8-9(2)3/h9H,4-8H2,1-3H3
InChI KeyZUBZATZOEPUUQF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentBranched alkanes
Alternative ParentsNot Available
Substituents
  • Branched alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-80.1 °CNot Available
Boiling Point143.20 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2.69 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.350 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB008168
KNApSAcK IDC00050676
Chemspider ID17558
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18591
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1514941
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Yoshida T: Approach to estimation of absorption of aliphatic hydrocarbons diffusing from interior materials in an automobile cabin by inhalation toxicokinetic analysis in rats. J Appl Toxicol. 2010 Jan;30(1):42-52. doi: 10.1002/jat.1470. [PubMed:19743389 ]
  2. Catelani D, Colombi A, Sorlini C, Treccani V: Metabolism of quaternary carbon compounds: 2,2-dimethylheptane and tertbutylbenzene. Appl Environ Microbiol. 1977 Oct;34(4):351-4. [PubMed:921261 ]
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