NP-MRD: Showing NP-Card for Pentatriacontane (NP0044965)

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Record Information

Version

2.0

Created at

2022-03-10 18:51:56 UTC

Updated at

2022-03-10 22:22:03 UTC

NP-MRD ID

NP0044965

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pentatriacontane

Description

Pentatriacontane is a long-chain hydrocarbon containing 35 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, pentatriacontane is considered to be a hydrocarbon lipid molecule. Pentatriacontane is a very hydrophobic molecule, totally insoluble in water, and completely neutral. Pentatriacontane exists as a waxy solid. It is a naturally occurring compound that is found in parsley, 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 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. Pentatriacontane is one of many alkanes that are known in cannabis plants (PMID: 6991645 ).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652303202019012D          

 35 34  0  0  0  0            999 V2000
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M  END

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M  END


  Mrv1652303202019012D          

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   34.0894  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749  -11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460  -11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171  -11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881  -11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3737  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6592  -11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9447  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2302  -11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5158  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8013  -11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0868  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3724  -11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6579  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434  -11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5145  -11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855  -11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5184  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2328  -11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9473  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6618  -11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3762  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0907  -11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8052  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5197  -11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2341  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9486  -11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3775  -11.8440    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
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044965

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C35H72/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3

> <INCHI_KEY>
VHQQPFLOGSTQPC-UHFFFAOYSA-N

> <FORMULA>
C35H72

> <MOLECULAR_WEIGHT>
492.9462

> <EXACT_MASS>
492.563402304

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
74.21581769630217

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentatriacontane

> <ALOGPS_LOGP>
11.19

> <JCHEM_LOGP>
16.023629177666667

> <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>
162.8372

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.76e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-pentatriacontane

> <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      64.967 -22.109   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      63.634 -21.339   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      62.300 -22.109   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      60.966 -21.339   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      59.633 -22.109   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      58.299 -21.339   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      56.965 -22.109   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      55.632 -21.339   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      54.298 -22.109   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      52.964 -21.339   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      51.631 -22.109   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      50.297 -21.339   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      48.963 -22.109   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      47.629 -21.339   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      46.296 -22.109   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      44.962 -21.339   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      43.628 -22.109   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      42.295 -21.339   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      40.961 -22.109   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      39.627 -21.339   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      38.294 -22.109   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      36.960 -21.339   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      35.626 -22.109   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      66.301 -21.339   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      67.635 -22.109   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      68.968 -21.339   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      70.302 -22.109   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      71.636 -21.339   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      72.969 -22.109   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      74.303 -21.339   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      75.637 -22.109   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      76.970 -21.339   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      78.304 -22.109   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      79.638 -21.339   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      80.971 -22.109   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   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₇₂

Average Mass

492.9462 Da

Monoisotopic Mass

492.56340 Da

IUPAC Name

pentatriacontane

Traditional Name

N-pentatriacontane

CAS Registry Number

630-07-9

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C35H72/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3

InChI Key

VHQQPFLOGSTQPC-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
Adonis vernalis	LOTUS Database	35616633
Aethusa cynapium	LOTUS Database	35616633
Andrachne rotundifolia	LOTUS Database	35616633
Cannabis sativa	NULL	Not Available
Cynomorium songaricum	LOTUS Database	35616633
Euphorbia falcata L.	LOTUS Database	35616633
Otostegia integrifolia	LOTUS Database	35616633
Panax pseudoginseng	LOTUS Database	35616633
Pedalium murex	LOTUS Database	35616633
Petroselinum crispum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Prunus laurocerasus	LOTUS Database	35616633
Prunus serotina	LOTUS Database	35616633
Sesbania grandiflora	LOTUS Database	35616633
Siphonostegia chinensis	LOTUS Database	35616633
Solanum argentinum	LOTUS Database	35616633
Terminalia chebula	LOTUS Database	35616633
Teucrium royleanum	LOTUS Database	35616633
Triticum aestivum	Plant	KNApSAcK
Vanilla madagascariensis	LOTUS Database	35616633
Zataria multiflora	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 (LMFA11000584 )

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	11.19	ALOGPS
logP	16.02	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	32	ChemAxon
Refractivity	162.84 m³·mol⁻¹	ChemAxon
Polarizability	74.22 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

FDB006490

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

12413

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Pentatriacontane (NP0044965)

MOL for NP0044965 (Pentatriacontane)

3D MOL for NP0044965 (Pentatriacontane)

3D SDF for NP0044965 (Pentatriacontane)

3D-SDF for NP0044965 (Pentatriacontane)

PDB for NP0044965 (Pentatriacontane)

3D PDB for NP0044965 (Pentatriacontane)

SMILES for NP0044965 (Pentatriacontane)

INCHI for NP0044965 (Pentatriacontane)

Structure for NP0044965 (Pentatriacontane)

3D Structure for NP0044965 (Pentatriacontane)