NP-MRD: Showing NP-Card for 6-Propyltridecane (NP0045871)

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Record Information

Version

2.0

Created at

2022-03-17 19:44:37 UTC

Updated at

2022-03-17 19:44:37 UTC

NP-MRD ID

NP0045871

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-Propyltridecane

Description

6-Propyltridecane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. 6-Propyltridecane is possibly neutral. Outside of the human body, 6-Propyltridecane is found, on average, in the highest concentration within black walnuts. 6-Propyltridecane has also been detected, but not quantified in, nuts. 6-Propyltridecane is found in Juglans nigra. This could make 6-propyltridecane a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241217172D          

 16 15  0  0  0  0            999 V2000
   -5.5982   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8837   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1693   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4548   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7403   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5465   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2610   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9754   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176   -1.6500    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045871

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC(CCC)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C16H34/c1-4-7-9-10-12-15-16(13-6-3)14-11-8-5-2/h16H,4-15H2,1-3H3

> <INCHI_KEY>
HMKBVDFFYNUAKM-UHFFFAOYSA-N

> <FORMULA>
C16H34

> <MOLECULAR_WEIGHT>
226.4412

> <EXACT_MASS>
226.266051088

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.35966363522775

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-propyltridecane

> <ALOGPS_LOGP>
8.56

> <JCHEM_LOGP>
7.4192749739999995

> <ALOGPS_LOGS>
-7.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.3658

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-propyltridecane

> <JCHEM_VEBER_RULE>
0

$$$$

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     -10.450  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.116  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.783  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.449  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.115  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.782  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.448  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.114  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.220  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.553  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.887  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.221  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.554  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.114  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.220  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.220  -3.080   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    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    8   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₃₄

Average Mass

226.4412 Da

Monoisotopic Mass

226.26605 Da

IUPAC Name

6-propyltridecane

Traditional Name

6-propyltridecane

CAS Registry Number

55045-10-8

SMILES

CCCCCCCC(CCC)CCCCC

InChI Identifier

InChI=1S/C16H34/c1-4-7-9-10-12-15-16(13-6-3)14-11-8-5-2/h16H,4-15H2,1-3H3

InChI Key

HMKBVDFFYNUAKM-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Juglans nigra	LOTUS Database	35616633
Juglans nigra L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

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.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Branched alkanes

Alternative Parents

Not Available

Substituents

Branched alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	8.56	ALOGPS
logP	7.42	ChemAxon
logS	-7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	75.37 m³·mol⁻¹	ChemAxon
Polarizability	32.36 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0030284

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002119

KNApSAcK ID

Not Available

Chemspider ID

454960

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

521567

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 6-Propyltridecane (NP0045871)

MOL for NP0045871 (6-Propyltridecane)

3D MOL for NP0045871 (6-Propyltridecane)

3D SDF for NP0045871 (6-Propyltridecane)

3D-SDF for NP0045871 (6-Propyltridecane)

PDB for NP0045871 (6-Propyltridecane)

3D PDB for NP0045871 (6-Propyltridecane)

SMILES for NP0045871 (6-Propyltridecane)

INCHI for NP0045871 (6-Propyltridecane)

Structure for NP0045871 (6-Propyltridecane)

3D Structure for NP0045871 (6-Propyltridecane)