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Showing metabocard for N-Heptane (HMDB0031447)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:43:18 UTC
Update Date2022-03-07 02:52:58 UTC
HMDB IDHMDB0031447
Secondary Accession Numbers
  • HMDB31447
Metabolite Identification
Common NameN-Heptane
DescriptionN-Heptane, also known as heptan or CH3-[CH2]5-CH3, 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, N-heptane is considered to be a hydrocarbon lipid molecule. N-Heptane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. N-Heptane is a sweet, alkane, and ethereal tasting compound. N-heptane has been detected, but not quantified, in cardamoms and gingers. This could make N-heptane a potential biomarker for the consumption of these foods. This is done by shaking the stained paper in a heptane solution for about half a minute. N-Heptane is a potentially toxic compound. It was originally chosen as the zero point of the scale because of the availability of very high purity n-heptane, unmixed with other isomers of heptane or other alkanes, distilled from the resin of Jeffrey pine and from the fruit of Pittosporum resiniferum. As a liquid, it is ideal for transport and storage. The 2,2-dimethylpentane isomer can be prepared by reacting tert-butyl chloride with n-propyl magnesium bromide. The linear n-heptane can be obtained from Jeffrey pine oil. In water, both bromine and iodine appear brown. n-Heptane is the straight-chain alkane with the chemical formula H3C(CH2)5CH3 or C7H16.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031447 (N-Heptane)

  Mrv1652302102020342D          

  7  6  0  0  0  0            999 V2000
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    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
    1.6204    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
    0.9059    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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
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3D MOL for HMDB0031447 (N-Heptane)

HMDB0031447
     RDKit          3D
N-Heptane
 23 22  0  0  0  0  0  0  0  0999 V2000
    3.7165    0.3683   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801    0.0588    0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249    0.2157   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162   -0.1091    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706    0.0297   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989   -0.3256    0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7471   -0.2332    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    0.0080   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520   -0.2410    0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9975    1.4420   -0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681    0.6978    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5260   -0.9994    0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2740   -0.4169   -1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423    1.2943   -0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675    0.5681    1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   -1.1435    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396    1.0631   -0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   -0.6995   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692    0.3359    1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443   -1.3585    1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7274    0.5836   -0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0559   -1.1772   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5405    0.0385    0.7561 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
  1  8  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
  7 23  1  0
M  END
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3D SDF for HMDB0031447 (N-Heptane)

  Mrv1652302102020342D          

  7  6  0  0  0  0            999 V2000
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    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
    1.6204    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
    0.9059    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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031447

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3

> <INCHI_KEY>
IMNFDUFMRHMDMM-UHFFFAOYSA-N

> <FORMULA>
C7H16

> <MOLECULAR_WEIGHT>
100.2019

> <EXACT_MASS>
100.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
14.336604918118477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptane

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
3.575706557666667

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
34.0092

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031447 (N-Heptane)

HMDB0031447
     RDKit          3D
N-Heptane
 23 22  0  0  0  0  0  0  0  0999 V2000
    3.7165    0.3683   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801    0.0588    0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249    0.2157   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162   -0.1091    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706    0.0297   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989   -0.3256    0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7471   -0.2332    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    0.0080   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520   -0.2410    0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9975    1.4420   -0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681    0.6978    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5260   -0.9994    0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2740   -0.4169   -1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423    1.2943   -0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675    0.5681    1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   -1.1435    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396    1.0631   -0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   -0.6995   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692    0.3359    1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443   -1.3585    1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7274    0.5836   -0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0559   -1.1772   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5405    0.0385    0.7561 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
  1  8  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
  7 23  1  0
M  END
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PDB for HMDB0031447 (N-Heptane)

HEADER    PROTEIN                                 10-FEB-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-FEB-20         0                                  
HETATM    1  C   UNK     0      -3.644   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.358   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.025   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.976   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.691   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.357   1.334   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    7                                                       
CONECT    7    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0031447 (N-Heptane)

COMPND    HMDB0031447
HETATM    1  C1  UNL     1       3.717   0.368  -0.325  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.480   0.059   0.466  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.225   0.216  -0.374  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.016  -0.109   0.476  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.271   0.030  -0.309  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.399  -0.326   0.667  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.747  -0.233   0.030  1.00  0.00           C  
HETATM    8  H1  UNL     1       3.647   0.008  -1.381  1.00  0.00           H  
HETATM    9  H2  UNL     1       4.552  -0.241   0.123  1.00  0.00           H  
HETATM   10  H3  UNL     1       3.998   1.442  -0.285  1.00  0.00           H  
HETATM   11  H4  UNL     1       2.468   0.698   1.350  1.00  0.00           H  
HETATM   12  H5  UNL     1       2.526  -0.999   0.813  1.00  0.00           H  
HETATM   13  H6  UNL     1       1.274  -0.417  -1.270  1.00  0.00           H  
HETATM   14  H7  UNL     1       1.142   1.294  -0.644  1.00  0.00           H  
HETATM   15  H8  UNL     1      -0.068   0.568   1.344  1.00  0.00           H  
HETATM   16  H9  UNL     1       0.045  -1.144   0.874  1.00  0.00           H  
HETATM   17  H10 UNL     1      -1.440   1.063  -0.642  1.00  0.00           H  
HETATM   18  H11 UNL     1      -1.229  -0.700  -1.138  1.00  0.00           H  
HETATM   19  H12 UNL     1      -2.369   0.336   1.551  1.00  0.00           H  
HETATM   20  H13 UNL     1      -2.244  -1.359   1.042  1.00  0.00           H  
HETATM   21  H14 UNL     1      -3.727   0.584  -0.735  1.00  0.00           H  
HETATM   22  H15 UNL     1      -4.056  -1.177  -0.456  1.00  0.00           H  
HETATM   23  H16 UNL     1      -4.540   0.039   0.756  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   21   22   23
END
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SMILES for HMDB0031447 (N-Heptane)

CCCCCCC
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INCHI for HMDB0031447 (N-Heptane)

InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
CH3-[CH2]5-CH3ChEBI
HeptanChEBI
Dipropyl methaneHMDB
DipropylmethaneHMDB
HeptaneHMDB
N-Heptane, ion (1+)MeSH, HMDB
N-HeptaneChEBI
Chemical FormulaC7H16
Average Molecular Weight100.2019
Monoisotopic Molecular Weight100.125200512
IUPAC Nameheptane
Traditional Nameheptane
CAS Registry Number142-82-5
SMILES
CCCCCCC
InChI Identifier
InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3
InChI KeyIMNFDUFMRHMDMM-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
ProcessNot Available
Role
Biological roleIndustrial applicationEnvironmental role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-90.6 °CNot Available
Boiling Point98.00 to 99.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.0034 mg/mL at 25 °CNot Available
LogP4.66Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Breath
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB005379
KNApSAcK IDC00038346
Chemspider ID8560
KEGG Compound IDNot Available
BioCyc IDCPD-9286
BiGG IDNot Available
Wikipedia LinkHeptane
METLIN IDNot Available
PubChem Compound8900
PDB IDNot Available
ChEBI ID43098
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1249371
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Duke, James A. (1992) Handbook of phytochemical constituents of GRAS herbs and other economic plants. Boca Raton, FL. CRC Press.. .