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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
Data?1563862127
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
Download

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

$$$$
Download

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
PropertyValueSource
Water Solubility0.0089 g/LALOGPS
logP4.33ALOGPS
logP3.58ChemAxon
logS-4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity34.01 m³·mol⁻¹ChemAxon
Polarizability14.34 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]+122.84531661259
DarkChem[M-H]-117.83831661259
DeepCCS[M+H]+132.28630932474
DeepCCS[M-H]-130.2430932474
DeepCCS[M-2H]-165.68630932474
DeepCCS[M+Na]+140.44630932474
AllCCS[M+H]+126.732859911
AllCCS[M+H-H2O]+122.332859911
AllCCS[M+NH4]+130.832859911
AllCCS[M+Na]+132.032859911
AllCCS[M-H]-134.132859911
AllCCS[M+Na-2H]-138.032859911
AllCCS[M+HCOO]-142.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.77 minutes32390414
Predicted by Siyang on May 30, 202218.7415 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.04 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid67.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2185.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid714.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid279.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid505.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid375.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid796.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid815.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)294.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1602.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid538.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1628.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid605.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid513.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate744.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA604.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water33.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-HeptaneCCCCCCC704.1Standard polar33892256
N-HeptaneCCCCCCC701.0Standard non polar33892256
N-HeptaneCCCCCCC687.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - N-Heptane EI-B (Non-derivatized)splash10-0006-9000000000-f0cc7fc3d738a53fb2f42017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N-Heptane EI-B (Non-derivatized)splash10-0006-9000000000-701ce932ab165d8e8bb52017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N-Heptane CI-B (Non-derivatized)splash10-052b-9000000000-cd5fb3334021134f2ac92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N-Heptane EI-B (Non-derivatized)splash10-0006-9000000000-f0cc7fc3d738a53fb2f42018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N-Heptane EI-B (Non-derivatized)splash10-0006-9000000000-701ce932ab165d8e8bb52018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N-Heptane CI-B (Non-derivatized)splash10-052b-9000000000-cd5fb3334021134f2ac92018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Heptane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0kkc-9100000000-54d45cd9fca3495109452017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Heptane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-002f-9000000000-f1e9fbc0c33d09ed3af02014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Heptane 10V, Positive-QTOFsplash10-0udi-0900000000-0d9528de84b11f1ec6bf2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Heptane 20V, Positive-QTOFsplash10-0udi-2900000000-f021ed32f7b9cdc6c15b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Heptane 40V, Positive-QTOFsplash10-052f-9000000000-dcfff968540e615c29802016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Heptane 10V, Negative-QTOFsplash10-0002-9000000000-26a47f728c33c4333d1a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Heptane 20V, Negative-QTOFsplash10-0002-9000000000-238ea0d3b7dc86b143832016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Heptane 40V, Negative-QTOFsplash10-0002-9000000000-7b67d034dc68406ac86c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Heptane 10V, Positive-QTOFsplash10-0pb9-9400000000-e1df3b63528592bd1e352021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Heptane 20V, Positive-QTOFsplash10-0a4i-9000000000-3b2080aa0487a1674b282021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Heptane 40V, Positive-QTOFsplash10-052f-9000000000-7924826c9a569fedc90c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Heptane 10V, Negative-QTOFsplash10-0002-9000000000-80e849e93a9e1a1307192021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Heptane 20V, Negative-QTOFsplash10-0002-9000000000-8f0b23f740ece2564fcb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Heptane 40V, Negative-QTOFsplash10-0002-9000000000-41dbc058bfa29e469bb22021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
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)Download (PDF)
General References
  1. (). Duke, James A. (1992) Handbook of phytochemical constituents of GRAS herbs and other economic plants. Boca Raton, FL. CRC Press.. .