NP-MRD: Showing NP-Card for tetra-triacontane (NP0044964)

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Record Information

Version

2.0

Created at

2022-03-10 18:51:55 UTC

Updated at

2022-03-10 22:22:34 UTC

NP-MRD ID

NP0044964

Secondary Accession Numbers

None

Natural Product Identification

Common Name

tetra-triacontane

Description

Tetratriacontane is a long-chain hydrocarbon containing 34 carbons. It 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, Tetratriacontane is considered to be a hydrocarbon lipid molecule. Tetratriacontane is a very hydrophobic molecule, insoluble in water, and completely neutral. Tetratriacontane exists as a waxy solid. It is a naturally occurring compound that is found in several plant essential oils and in Candelilla wax. Candelilla wax is a wax derived from the leaves of the small Candelilla shrub native to northern Mexico and the southwestern United States. The Candelilla shrub is a member of the Euphorbia plant genus, from the family Euphorbiaceae. Candelilla wax is used as a food additive and as a glazing agent. It also used in cosmetic industry, as a component of lip balms and lotion bars. One of its major uses is as a binder for chewing gums. Candelilla wax can be used as a substitute for carnauba wax and beeswax. It is also used for making varnish. Tetratriacontane is one of the abundant alkanes are known in cannabis plant. (PMID: 6991645 )

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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   10.2020   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4927   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7782   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0637   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3454   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3493   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0599   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6348   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7743   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9203   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4888   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2059   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4914   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7769   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6322   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0624   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3480   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7756   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9190   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046   -4.5888    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
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 34 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044964

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C34H70/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3

> <INCHI_KEY>
GWVDBZWVFGFBCN-UHFFFAOYSA-N

> <FORMULA>
C34H70

> <MOLECULAR_WEIGHT>
478.9196

> <EXACT_MASS>
478.54775224

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
72.0677751141417

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetratriacontane

> <ALOGPS_LOGP>
11.15

> <JCHEM_LOGP>
15.579060512666665

> <ALOGPS_LOGS>
-8.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
158.2362

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.53e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-tetratriacontane

> <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      15.043  -9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      59.054  -8.566   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.376  -8.566   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      57.720  -9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.710  -9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      56.387  -8.566   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.044  -8.566   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      55.053  -9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.377  -9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      53.719  -8.566   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.711  -8.566   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      52.386  -9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.045  -9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      51.052  -8.566   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.378  -8.566   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      49.718  -9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.712  -9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      48.385  -8.566   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.046  -8.566   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      47.051  -9.336   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.379  -9.336   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      45.717  -8.566   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.713  -8.566   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      44.384  -9.336   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.047  -9.336   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      43.050  -8.566   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      32.380  -8.566   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      41.716  -9.336   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      33.714  -9.336   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      40.383  -8.566   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      35.048  -8.566   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      39.049  -9.336   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      36.382  -9.336   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      37.715  -8.566   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    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   34                                                       
CONECT   33   31   34                                                       
CONECT   34   32   33                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

View in JSmol

Synonyms

Value	Source
N-Tetratriacontane	ChEBI

Chemical Formula

C₃₄H₇₀

Average Mass

478.9196 Da

Monoisotopic Mass

478.54775 Da

IUPAC Name

tetratriacontane

Traditional Name

N-tetratriacontane

CAS Registry Number

14167-59-0

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C34H70/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3

InChI Key

GWVDBZWVFGFBCN-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
Artemisia baldshuanica	LOTUS Database	35616633
Cannabis sativa	NULL	Not Available
Cestrum nocturnum	LOTUS Database	35616633
Cynomorium songaricum	LOTUS Database	35616633
Digitalis purpurea	LOTUS Database	35616633
Hamamelis virginiana	LOTUS Database	35616633
Nymphaea alba	Plant	KNApSAcK
Plantago asiatica	LOTUS Database	35616633
Prunus laurocerasus	LOTUS Database	35616633
Senna italica	LOTUS Database	35616633
Siphonostegia chinensis	LOTUS Database	35616633
Tephrosia purpurea	LOTUS Database	35616633
Terminalia chebula	LOTUS Database	35616633
Triticum aestivum	Plant	KNApSAcK
Vanilla planifolia Jacks.	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

Hydrocarbons (LMFA11000587 )

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	11.15	ALOGPS
logP	15.58	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	31	ChemAxon
Refractivity	158.24 m³·mol⁻¹	ChemAxon
Polarizability	72.07 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

Not Available

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

26519

PDB ID

Not Available

ChEBI ID

87443

Good Scents ID

Not Available

References

General References

Ahmad A, Ahad A, Rao AQ, Husnain T: Molecular docking based screening of neem-derived compounds with the NS1 protein of Influenza virus. Bioinformation. 2015 Jul 31;11(7):359-65. doi: 10.6026/97320630011359. eCollection 2015. [PubMed:26339153 ]
Hibino M: Adsorption Behaviors of Mixed Monolayers of n-Alkanes at the Liquid-Solid Interface. Langmuir. 2016 May 17;32(19):4705-9. doi: 10.1021/acs.langmuir.5b04021. Epub 2016 May 9. [PubMed:27124544 ]

Showing NP-Card for tetra-triacontane (NP0044964)

MOL for NP0044964 (tetra-triacontane)

3D MOL for NP0044964 (tetra-triacontane)

3D SDF for NP0044964 (tetra-triacontane)

3D-SDF for NP0044964 (tetra-triacontane)

PDB for NP0044964 (tetra-triacontane)

3D PDB for NP0044964 (tetra-triacontane)

SMILES for NP0044964 (tetra-triacontane)

INCHI for NP0044964 (tetra-triacontane)

Structure for NP0044964 (tetra-triacontane)

3D Structure for NP0044964 (tetra-triacontane)