NP-MRD: Showing NP-Card for n-Triacontane (NP0044908)

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Record Information

Version

2.0

Created at

2022-03-10 18:46:12 UTC

Updated at

2022-03-10 22:21:51 UTC

NP-MRD ID

NP0044908

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-Triacontane

Description

N-Triacontane, also known as CH3-[CH2]28-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 consist entirely of hydrogen atoms and saturated carbon atoms. Thus, n-triacontane is a hydrocarbon lipid molecule that is very hydrophobic, practically insoluble in water, and relatively neutral. N-Triacontane has been detected in roman camomiles, black elderberries, coconuts, corianders, and german camomiles. This could make n-Triacontane a potential biomarker for the consumption of these foods. N-Triacontane is one of many hydrocarbons found in cannabis plants (PMID:6991645 ) And also found in two medical plants: Leptadenia reticulata and Pluchea lanceolata (https://Doi.Org/10.1155/2014/143948). N-Triacontane is a constituent of cannabis smoke and is volatilized during the combustion of cannabis (https://Doi.Org/10.1007/978-1-59259-947-9_2).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652303202019002D          

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M  END

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M  END


  Mrv1652303202019002D          

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   33.9493   -9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782   -9.7006    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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  1 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044908

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C30H62/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3

> <INCHI_KEY>
JXTPJDDICSTXJX-UHFFFAOYSA-N

> <FORMULA>
C30H62

> <MOLECULAR_WEIGHT>
422.8133

> <EXACT_MASS>
422.485151984

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
63.425766564202185

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
triacontane

> <ALOGPS_LOGP>
10.95

> <JCHEM_LOGP>
13.800785852666664

> <ALOGPS_LOGS>
-8.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
139.8322

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.25e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triacontane

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      56.704 -17.338   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      55.370 -18.108   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      54.036 -17.338   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      52.703 -18.108   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      51.369 -17.338   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      50.035 -18.108   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      48.702 -17.338   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      47.368 -18.108   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      46.034 -17.338   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      44.701 -18.108   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      43.367 -17.338   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      42.033 -18.108   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      40.699 -17.338   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      39.366 -18.108   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      38.032 -17.338   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.698 -18.108   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      35.365 -17.338   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.031 -18.108   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.697 -17.338   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      31.364 -18.108   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.030 -17.338   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.696 -18.108   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      27.363 -17.338   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      58.037 -18.108   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      59.371 -17.338   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      60.705 -18.108   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      62.038 -17.338   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      63.372 -18.108   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      64.706 -17.338   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      66.039 -18.108   0.000  0.00  0.00           C+0
CONECT    1    2   24                                                       
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                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24    1   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

View in JSmol

Synonyms

Value	Source
CH3-[CH2]28-CH3	ChEBI
N-Triacontane	ChEBI

Chemical Formula

C₃₀H₆₂

Average Mass

422.8133 Da

Monoisotopic Mass

422.48515 Da

IUPAC Name

triacontane

Traditional Name

triacontane

CAS Registry Number

638-68-6

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C30H62/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3

InChI Key

JXTPJDDICSTXJX-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
Abutilon indicum	LOTUS Database	35616633
Ageratina havanensis	LOTUS Database	35616633
Arctostaphylos patula	LOTUS Database	35616633
Arnica montana	LOTUS Database	35616633
Asclepias syriaca	LOTUS Database	35616633
Bischofia javanica	LOTUS Database	35616633
Blumea mollis	LOTUS Database	35616633
Cannabis sativa	NULL	Not Available
Carica papaya L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Carpesium abrotanoides	LOTUS Database	35616633
Cassia javanica	LOTUS Database	35616633
Catalpa longissima	LOTUS Database	35616633
Cecropia pachystachya	LOTUS Database	35616633
Cestrum nocturnum	LOTUS Database	35616633
Chamaemelum nobile	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Citrus maxima	LOTUS Database	35616633
Clematis vitalba	LOTUS Database	35616633
Clerodendrum splendens	LOTUS Database	35616633
Cocos nucifera	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Convolvulus arvensis	LOTUS Database	35616633
Convolvulus microphyllus	LOTUS Database	35616633
Conyza filaginoides	LOTUS Database	35616633
Coriandrum sativum L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Crataegus pinnatifida	LOTUS Database	35616633
Crotalaria spectabilis	LOTUS Database	35616633
Cullen corylifolium	LOTUS Database	35616633
Cynomorium songaricum	LOTUS Database	35616633
Dalbergia latifolia	LOTUS Database	35616633
Digitalis purpurea	LOTUS Database	35616633
Echinacea angustifolia	LOTUS Database	35616633
Erythrina stricta	LOTUS Database	35616633
Euonymus latifolius	LOTUS Database	35616633
Euphorbia lactiflua	LOTUS Database	35616633
Gisekia pharnaceoides	LOTUS Database	35616633
Hamamelis virginiana	LOTUS Database	35616633
Hypericum maculatum	LOTUS Database	35616633
Kalanchoe pinnata	LOTUS Database	35616633
Leucophyllum frutescens	LOTUS Database	35616633
Matricaria recutita	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Nelumbo lutea	LOTUS Database	35616633
Oligochaeta divaricata	LOTUS Database	35616633
Origanum majorana	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Pastinaca sativa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Piper betle	LOTUS Database	35616633
Plantago major	LOTUS Database	35616633
Plantago ovata	LOTUS Database	35616633
Prunus laurocerasus	LOTUS Database	35616633
Quercus salicina	LOTUS Database	35616633
Raphanus sativus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Rhododendron barbatum	LOTUS Database	35616633
Salvia fruticosa	LOTUS Database	35616633
Salvia officinalis	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Sambucus nigra	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Sida spinosa	LOTUS Database	35616633
Sideritis taurica	LOTUS Database	35616633
Solanum angustifolium	LOTUS Database	35616633
Solanum lycopersicum var. lycopersicum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Terminalia chebula	LOTUS Database	35616633
Teucrium royleanum	LOTUS Database	35616633
Thymus vulgaris	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Tilia L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Tragopogon pratensis	LOTUS Database	35616633
Vanilla x tahitensis	LOTUS Database	35616633
Viburnum erubescens	LOTUS Database	35616633

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.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Alkanes

Alternative Parents

Not Available

Substituents

Acyclic alkane
Alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain alkane (CHEBI:31006 )
Hydrocarbons (LMFA11000588 )
an alkane (CPD-8514 )

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	10.95	ALOGPS
logP	13.8	ChemAxon
logS	-8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	139.83 m³·mol⁻¹	ChemAxon
Polarizability	63.43 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB004732

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Higher alkanes

METLIN ID

Not Available

PubChem Compound

12535

PDB ID

Not Available

ChEBI ID

31006

Good Scents ID

Not Available

References

General References

Satyan RS, Sakthivadivel M, Shankar S, Dinesh MG: Mosquito larvicidal activity of linear alkane hydrocarbons from Excoecaria agallocha L. against Culex quinquefasciatus Say. Nat Prod Res. 2012;26(23):2232-4. doi: 10.1080/14786419.2011.643887. Epub 2011 Dec 14. [PubMed:22168302 ]
Braga MV, Pinto ZT, de Carvalho Queiroz MM, Matsumoto N, Blomquist GJ: Cuticular hydrocarbons as a tool for the identification of insect species: puparial cases from Sarcophagidae. Acta Trop. 2013 Dec;128(3):479-85. doi: 10.1016/j.actatropica.2013.07.014. Epub 2013 Aug 6. [PubMed:23932943 ]
Liyana-Arachchi TP, Zhang Z, Ehrenhauser FS, Avij P, Valsaraj KT, Hung FR: Bubble bursting as an aerosol generation mechanism during an oil spill in the deep-sea environment: molecular dynamics simulations of oil alkanes and dispersants in atmospheric air/salt water interfaces. Environ Sci Process Impacts. 2014 Jan;16(1):53-64. doi: 10.1039/c3em00391d. [PubMed:24296764 ]

Showing NP-Card for n-Triacontane (NP0044908)

MOL for NP0044908 (n-Triacontane)

3D MOL for NP0044908 (n-Triacontane)

3D SDF for NP0044908 (n-Triacontane)

3D-SDF for NP0044908 (n-Triacontane)

PDB for NP0044908 (n-Triacontane)

3D PDB for NP0044908 (n-Triacontane)

SMILES for NP0044908 (n-Triacontane)

INCHI for NP0044908 (n-Triacontane)

Structure for NP0044908 (n-Triacontane)

3D Structure for NP0044908 (n-Triacontane)