Hmdb loader

Showing metabocard for 3-Methyl-4-ethylhexane (HMDB0302251)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 16:19:38 UTC
Update Date2021-09-23 16:19:38 UTC
HMDB IDHMDB0302251
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Methyl-4-ethylhexane
Description3-methyl-4-ethylhexane is a member of the class of compounds known as branched alkanes. Branched alkanes are acyclic branched hydrocarbons having the general formula CnH2n+2. 3-methyl-4-ethylhexane can be found in wild celery, which makes 3-methyl-4-ethylhexane a potential biomarker for the consumption of this food product.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302251 (3-Methyl-4-ethylhexane)

  Mrv0541 02241221182D          

  9  8  0  0  0  0            999 V2000
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302251 (3-Methyl-4-ethylhexane)

HMDB0302251
     RDKit          3D
3-Methyl-4-ethylhexane
 29 28  0  0  0  0  0  0  0  0999 V2000
   -2.8371    0.9414   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720    0.9888    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5939   -0.0214   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511   -1.3423   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8087   -0.1184    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628   -1.1207   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2866   -2.5424   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172    1.1466    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    2.2603    1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606    1.9840   -0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7537    0.4331   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729    0.4544    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445    0.7443    1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015    2.0315    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985    0.1282   -1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675   -2.0820   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1386   -1.6332    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4348   -1.0969   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625   -0.4458    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076   -0.7904   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7058   -1.0346   -0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8694   -2.9438   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102   -2.8816    0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337   -3.2008   -0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7131    1.5312   -0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864    0.8523    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6126    1.9376    1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591    3.1864    0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    2.6340    1.5220 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  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
  4 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  7 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 HMDB0302251 (3-Methyl-4-ethylhexane)

  Mrv0541 02241221182D          

  9  8  0  0  0  0            999 V2000
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302251

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C9H20/c1-5-8(4)9(6-2)7-3/h8-9H,5-7H2,1-4H3

> <INCHI_KEY>
OKCRKWVABWILDR-UHFFFAOYSA-N

> <FORMULA>
C9H20

> <MOLECULAR_WEIGHT>
128.2551

> <EXACT_MASS>
128.15650064

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.6891009077124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethyl-4-methylhexane

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
4.1497447503333325

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
43.106399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexane, 3-ethyl-4-methyl-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302251 (3-Methyl-4-ethylhexane)

HMDB0302251
     RDKit          3D
3-Methyl-4-ethylhexane
 29 28  0  0  0  0  0  0  0  0999 V2000
   -2.8371    0.9414   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720    0.9888    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5939   -0.0214   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511   -1.3423   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8087   -0.1184    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628   -1.1207   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2866   -2.5424   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172    1.1466    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    2.2603    1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606    1.9840   -0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7537    0.4331   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729    0.4544    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445    0.7443    1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015    2.0315    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985    0.1282   -1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675   -2.0820   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1386   -1.6332    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4348   -1.0969   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625   -0.4458    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076   -0.7904   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7058   -1.0346   -0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8694   -2.9438   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102   -2.8816    0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337   -3.2008   -0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7131    1.5312   -0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864    0.8523    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6126    1.9376    1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591    3.1864    0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    2.6340    1.5220 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  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
  4 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  7 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

PDB for HMDB0302251 (3-Methyl-4-ethylhexane)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.310   0.206   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976  -2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.357  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.644  -3.644   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.977  -4.414   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.311  -2.104   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
Download

3D PDB for HMDB0302251 (3-Methyl-4-ethylhexane)

COMPND    HMDB0302251
HETATM    1  C1  UNL     1      -2.837   0.941  -0.304  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.472   0.989   0.401  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.594  -0.021  -0.288  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.351  -1.342  -0.081  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.809  -0.118   0.146  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.663  -1.121  -0.596  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.287  -2.542  -0.542  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.617   1.147   0.132  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.217   2.260   1.000  1.00  0.00           C  
HETATM   10  H1  UNL     1      -3.161   1.984  -0.557  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.754   0.433  -1.278  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.573   0.454   0.335  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.645   0.744   1.463  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.101   2.032   0.357  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.599   0.128  -1.400  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.168  -2.082  -0.845  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.139  -1.633   0.969  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.435  -1.097  -0.080  1.00  0.00           H  
HETATM   19  H10 UNL     1       0.862  -0.446   1.252  1.00  0.00           H  
HETATM   20  H11 UNL     1       1.808  -0.790  -1.658  1.00  0.00           H  
HETATM   21  H12 UNL     1       2.706  -1.035  -0.169  1.00  0.00           H  
HETATM   22  H13 UNL     1       0.869  -2.944  -1.517  1.00  0.00           H  
HETATM   23  H14 UNL     1       0.710  -2.882   0.337  1.00  0.00           H  
HETATM   24  H15 UNL     1       2.234  -3.201  -0.459  1.00  0.00           H  
HETATM   25  H16 UNL     1       1.713   1.531  -0.934  1.00  0.00           H  
HETATM   26  H17 UNL     1       2.686   0.852   0.402  1.00  0.00           H  
HETATM   27  H18 UNL     1       0.613   1.938   1.882  1.00  0.00           H  
HETATM   28  H19 UNL     1       0.859   3.186   0.509  1.00  0.00           H  
HETATM   29  H20 UNL     1       2.174   2.634   1.522  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4    5   15
CONECT    4   16   17   18
CONECT    5    6    8   19
CONECT    6    7   20   21
CONECT    7   22   23   24
CONECT    8    9   25   26
CONECT    9   27   28   29
END
Download

SMILES for HMDB0302251 (3-Methyl-4-ethylhexane)

CCC(C)C(CC)CC
Download

INCHI for HMDB0302251 (3-Methyl-4-ethylhexane)

InChI=1S/C9H20/c1-5-8(4)9(6-2)7-3/h8-9H,5-7H2,1-4H3
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H20
Average Molecular Weight128.2551
Monoisotopic Molecular Weight128.15650064
IUPAC Name3-ethyl-4-methylhexane
Traditional Namehexane, 3-ethyl-4-methyl-
CAS Registry NumberNot Available
SMILES
CCC(C)C(CC)CC
InChI Identifier
InChI=1S/C9H20/c1-5-8(4)9(6-2)7-3/h8-9H,5-7H2,1-4H3
InChI KeyOKCRKWVABWILDR-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
Source
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
logP4.71ALOGPS
logP4.15ChemAxon
logS-4.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity43.11 m³·mol⁻¹ChemAxon
Polarizability17.69 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
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 IDFDB003894
KNApSAcK IDNot Available
Chemspider ID17297
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18314
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 ReferencesNot Available