NP-MRD: Showing NP-Card for Hentriacontane (NP0045031)

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Record Information

Version

1.0

Created at

2022-03-10 18:53:02 UTC

Updated at

2022-03-10 22:21:05 UTC

NP-MRD ID

NP0045031

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hentriacontane

Description

Hentriacontane, also known as untriacontane, is a long-chain hydrocarbon containing 31 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, hentriacontane is considered to be a hydrocarbon lipid molecule. Hentriacontane is a very hydrophobic molecule, insoluble in water, and fully neutral. It exists as a clear, waxy solid. Hentriacontane is found naturally in a number of common plants and foods including the common pea, gum arabic (acacia senegal), grapes, watermelons, papaya, coconuts, and sunflowers. It also comprises about 8-9% of beeswax.¬¨‚Ä†Hentriacontane has also been found to be a major component of 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 is used 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. Hentriacontane is one of many alkanes that are known in cannabis plants (PMID: 6991645 ). Hentriacontane is also found in cannabis smoke and is volatilized during the combustion of cannabis (https://Doi.Org/10.1007/978-1-59259-947-9_2). Hentriacontane has been shown to have anti-inflammatory effects. In particular, hentriacontane ameliorates the expression of inflammatory mediators (TNF-alpha, IL-6, PGE(2), COX-2 and iNOS) and the activation of NF-≈í‚à´B and caspase-1 in LPS-stimulated peritoneal macrophages (PMID: 21394806 ). Hentriacontane is also thought to have antitumor and antimicrobial activities (PMID: 28549290 ).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652303202019002D          

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M  END

     RDKit          3D

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M  END


  Mrv1652303202019002D          

 31 30  0  0  0  0            999 V2000
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   20.8974  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9012  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447  -10.4151    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
M  END
> <DATABASE_ID>
NP0045031

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C31H64/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3

> <INCHI_KEY>
IUJAMGNYPWYUPM-UHFFFAOYSA-N

> <FORMULA>
C31H64

> <MOLECULAR_WEIGHT>
436.8399

> <EXACT_MASS>
436.500802048

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
65.61365311607992

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hentriacontane

> <ALOGPS_LOGP>
11.01

> <JCHEM_LOGP>
14.245354517666666

> <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>
144.4332

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hentriacontane

> <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      60.347 -19.442   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      59.014 -18.672   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      57.680 -19.442   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      56.346 -18.672   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      55.013 -19.442   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      53.679 -18.672   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      52.345 -19.442   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      51.012 -18.672   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      49.678 -19.442   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      48.344 -18.672   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      47.011 -19.442   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      45.677 -18.672   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      44.343 -19.442   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      43.009 -18.672   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      41.676 -19.442   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      40.342 -18.672   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      39.008 -19.442   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.675 -18.672   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.341 -19.442   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      35.007 -18.672   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      33.674 -19.442   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      32.340 -18.672   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      31.006 -19.442   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      61.681 -18.672   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      63.015 -19.442   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      64.348 -18.672   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      65.682 -19.442   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      67.016 -18.672   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      68.349 -19.442   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      69.683 -18.672   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      71.017 -19.442   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                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   60    0
END

View in JSmol

Synonyms

Value	Source
CH3-[CH2]29-CH3	ChEBI
Hentriacontan	ChEBI
N-Hentriacontane	ChEBI

Chemical Formula

C₃₁H₆₄

Average Mass

436.8399 Da

Monoisotopic Mass

436.50080 Da

IUPAC Name

hentriacontane

Traditional Name

hentriacontane

CAS Registry Number

630-04-6

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C31H64/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3

InChI Key

IUJAMGNYPWYUPM-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
Actiniopteris australis	LOTUS Database	35616633
Aleurites moluccanus	LOTUS Database	35616633
Apocynum venetum	LOTUS Database	35616633
Aralia leschenaultii	LOTUS Database	35616633
Arctostaphylos patula	LOTUS Database	35616633
Artemisia dracunculus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Asclepias speciosa	LOTUS Database	35616633
Blumea mollis	LOTUS Database	35616633
Bombax ceiba	LOTUS Database	35616633
Cannabis sativa	NULL	Not Available
Carica papaya L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Casimiroa edulis	LOTUS Database	35616633
Cassia javanica	Plant	KNApSAcK
Cecropia pachystachya	LOTUS Database	35616633
Cestrum nocturnum	LOTUS Database	35616633
Cistus ladaniferus	Plant	KNApSAcK
Cistus laurifolius	Plant	KNApSAcK
Cistus monspeliensis	Plant	KNApSAcK
Citrullus colocynthis	LOTUS Database	35616633
Citrullus lanatus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Clematis vitalba	LOTUS Database	35616633
Clinopodium douglasii	LOTUS Database	35616633
Cocos nucifera	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Convolvulus arvensis	LOTUS Database	35616633
Cornus capitata	LOTUS Database	35616633
Crocus sativus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Cryptocoryne spiralis	LOTUS Database	35616633
Cryptostegia grandiflora	LOTUS Database	35616633
Cryptotermes brevis	LOTUS Database	35616633
Cynara cardunculus	LOTUS Database	35616633
Cynomorium songaricum	LOTUS Database	35616633
Dactylanthus taylorii	LOTUS Database	35616633
Daucus carota	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Daucus carota ssp. sativus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Daviesia latifolia	LOTUS Database	35616633
Delavaya toxocarpa	LOTUS Database	35616633
Digitalis purpurea	LOTUS Database	35616633
Diospyros mollis	LOTUS Database	35616633
Diploknema butyracea	LOTUS Database	35616633
Echinacea angustifolia	LOTUS Database	35616633
Eleutherococcus trifoliatus	LOTUS Database	35616633
Euphorbia dendroides	LOTUS Database	35616633
Euphorbia esula	LOTUS Database	35616633
Euphorbia granulata	LOTUS Database	35616633
Euphorbia indica	LOTUS Database	35616633
Euphorbia lathyris	LOTUS Database	35616633
Euphorbia piscatoria	LOTUS Database	35616633
Euphorbia thymifolia	LOTUS Database	35616633
Ficus macrophylla	LOTUS Database	35616633
Flueggea virosa	LOTUS Database	35616633
Hamamelis virginiana	LOTUS Database	35616633
Haplopappus foliosus	LOTUS Database	35616633
Helianthus annuus L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Hibiscus rosa-sinensis	Plant	KNApSAcK
Hypericum perforatum	LOTUS Database	35616633
Hyptis suaveolens	LOTUS Database	35616633
Ipomoea aquatica	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Ipomoea orizabensis	LOTUS Database	35616633
Kalanchoe pinnata	LOTUS Database	35616633
Kopsia arborea	LOTUS Database	35616633
Mansoa alliacea	LOTUS Database	35616633
Marrubium parviflorum	LOTUS Database	35616633
Marsdenia sinensis	Plant	KNApSAcK
Melicope lunu-ankenda	LOTUS Database	35616633
Mimusops elengi	LOTUS Database	35616633
Morinda longiflora	LOTUS Database	35616633
Nelumbo lutea	LOTUS Database	35616633
Oenanthe crocata	Plant	KNApSAcK
Ozothamnus argophyllus	LOTUS Database	35616633
Paederia foetida	Plant	KNApSAcK
Paronychia kapela	LOTUS Database	35616633
Pedicularis muscicola	Plant	KNApSAcK
Piper nigrum L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Pisum sativum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Plantago major	LOTUS Database	35616633
Plantago ovata	LOTUS Database	35616633
Platanus orientalis	LOTUS Database	35616633
Polygonum recumbens	LOTUS Database	35616633
Prunus avium	FooDB	KNAPSACK
Prunus laurocerasus	LOTUS Database	35616633
Prunus persica	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Prunus serotina	LOTUS Database	35616633
Psorospermum androsaemifolium	LOTUS Database	35616633
Psorospermum androsaemifolium BAKER	Plant	KNApSAcK
Quercus glauca	Plant	KNApSAcK
Quercus myrsenaefolia	Plant	KNApSAcK
Quercus stenophylla Makino.	Plant	KNApSAcK
Roscoea purpurea	LOTUS Database	35616633
Ruellia tuberosa	Plant	KNApSAcK
Sambucus nigra	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Sarmienta scandens	LOTUS Database	35616633
Saxifraga stolonifera	LOTUS Database	35616633
Scabiosa comosa	LOTUS Database	35616633
Scaevola spinescens	LOTUS Database	35616633
Senegalia modesta	LOTUS Database	35616633
Senna didymobotrya	LOTUS Database	35616633
Sesbania grandiflora	LOTUS Database	35616633
Solandra grandiflora	Plant	KNApSAcK
Solanum argentinum	LOTUS Database	35616633
Solanum lycopersicum	Plant	KNApSAcK
Solanum lycopersicum var. lycopersicum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Stellaria media	LOTUS Database	35616633
Tetrapleura tetraptera	LOTUS Database	35616633
Teucrium royleanum	LOTUS Database	35616633
Tilia L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Trifolium incarnatum	LOTUS Database	35616633
Triticum aestivum	Plant	KNApSAcK
Triticum turgidum	LOTUS Database	35616633
Vanilla x tahitensis	LOTUS Database	35616633
Vitex rotundifolia	LOTUS Database	35616633
Vitis vinifera L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Withania somnifera	LOTUS Database	35616633
Zaleya pentandra	LOTUS Database	35616633
Zanthoxylum myriacanthum	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

long-chain alkane (CHEBI:5659 )
Hydrocarbons (LMFA11000573 )
an alkane (CPD-7937 )

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	11.01	ALOGPS
logP	14.25	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	28	ChemAxon
Refractivity	144.43 m³·mol⁻¹	ChemAxon
Polarizability	65.61 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

HMDB0030092

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Hentriacontane

METLIN ID

Not Available

PubChem Compound

12410

PDB ID

Not Available

ChEBI ID

5659

Good Scents ID

Not Available

References

General References

Turner CE, Elsohly MA, Boeren EG: Constituents of Cannabis sativa L. XVII. A review of the natural constituents. J Nat Prod. 1980 Mar-Apr;43(2):169-234. doi: 10.1021/np50008a001. [PubMed:6991645 ]
Kim SJ, Chung WS, Kim SS, Ko SG, Um JY: Antiinflammatory effect of Oldenlandia diffusa and its constituent, hentriacontane, through suppression of caspase-1 activation in mouse peritoneal macrophages. Phytother Res. 2011 Oct;25(10):1537-46. doi: 10.1002/ptr.3443. Epub 2011 Mar 11. [PubMed:21394806 ]
Khajuria V, Gupta S, Sharma N, Kumar A, Lone NA, Khullar M, Dutt P, Sharma PR, Bhagat A, Ahmed Z: Anti-inflammatory potential of hentriacontane in LPS stimulated RAW 264.7 cells and mice model. Biomed Pharmacother. 2017 Aug;92:175-186. doi: 10.1016/j.biopha.2017.05.063. Epub 2017 May 23. [PubMed:28549290 ]

Showing NP-Card for Hentriacontane (NP0045031)

MOL for NP0045031 (Hentriacontane)

3D MOL for NP0045031 (Hentriacontane)

3D SDF for NP0045031 (Hentriacontane)

3D-SDF for NP0045031 (Hentriacontane)

PDB for NP0045031 (Hentriacontane)

3D PDB for NP0045031 (Hentriacontane)

SMILES for NP0045031 (Hentriacontane)

INCHI for NP0045031 (Hentriacontane)

Structure for NP0045031 (Hentriacontane)

3D Structure for NP0045031 (Hentriacontane)