NP-MRD: Showing NP-Card for 2-Methyloctacosane (NP0044907)

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Record Information

Version

2.0

Created at

2022-03-10 18:46:11 UTC

Updated at

2022-03-10 22:17:01 UTC

NP-MRD ID

NP0044907

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-Methyloctacosane

Description

2-Methyloctacosane, also known as isononacosane, belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, 2-methyloctacosane is a hydrocarbon lipid molecule that is very hydrophobic, practically insoluble in water, and relatively neutral. 2-Methyloctacosane has been detected in alcoholic beverages, cereals and cereal products, and citrus. This could make 2-methyloctacosane a potential biomarker for the consumption of these foods. 2-Methyloctacosane is one of several hydrocarbons found in cannabis plants (PMID: 6991645 ). In addition to plant, 2-Methyloctacosane is one of an epicuticular hydrocarbons found in Drosophila mojavensis cluster species (PMID: 11710615 ).

Structure

MOL 3D MOL SDF PDB SMILES InChI


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M  END


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 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044907

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H60/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(2)3/h29H,4-28H2,1-3H3

> <INCHI_KEY>
YGCGPCUUTAKOEU-UHFFFAOYSA-N

> <FORMULA>
C29H60

> <MOLECULAR_WEIGHT>
408.7867

> <EXACT_MASS>
408.46950192

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
61.00019113235192

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyloctacosane

> <ALOGPS_LOGP>
10.89

> <JCHEM_LOGP>
13.198667618999998

> <ALOGPS_LOGS>
-8.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
135.1788

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.84e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyloctacosane

> <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       1.197  -1.795   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.197  -0.299   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.001   0.448   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.346  -0.299   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.346  -1.795   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.694  -2.694   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.694  -4.190   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.346  -4.939   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.001  -4.190   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.197  -4.939   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.544  -4.190   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.891  -4.939   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.238  -4.190   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.238  -2.694   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.891  -1.795   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.891  -0.299   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.238   0.448   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.238   1.945   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.891   2.694   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.544   1.945   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.346   2.694   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.346   4.190   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.001   4.939   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.346   4.190   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.346   2.694   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.694   1.945   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.238   1.795   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.040   2.694   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.040   4.190   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                                                       
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   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   28                                                       
CONECT   27   28                                                            
CONECT   28   26   27   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

View in JSmol

Synonyms

Value	Source
2-Methyl-octacosane	HMDB
Isononacosane	HMDB

Chemical Formula

C₂₉H₆₀

Average Mass

408.7867 Da

Monoisotopic Mass

408.46950 Da

IUPAC Name

2-methyloctacosane

Traditional Name

2-methyloctacosane

CAS Registry Number

1560-98-1

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C29H60/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(2)3/h29H,4-28H2,1-3H3

InChI Key

YGCGPCUUTAKOEU-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
Cannabis sativa	NULL	Not Available
Hamamelis virginiana	LOTUS Database	35616633
Plantago ovata	LOTUS Database	35616633

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

Hydrocarbons (LMFA11000349 )

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	10.89	ALOGPS
logP	13.2	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	25	ChemAxon
Refractivity	135.18 m³·mol⁻¹	ChemAxon
Polarizability	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

HMDB0029701

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB000891

KNApSAcK ID

Not Available

Chemspider ID

452835

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

519147

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Etges WJ, Jackson LL: Epicuticular hydrocarbon variation in Drosophila mojavensis cluster species. J Chem Ecol. 2001 Oct;27(10):2125-49. doi: 10.1023/a:1012203222876. [PubMed:11710615 ]

Showing NP-Card for 2-Methyloctacosane (NP0044907)

MOL for NP0044907 (2-Methyloctacosane)

3D MOL for NP0044907 (2-Methyloctacosane)

3D SDF for NP0044907 (2-Methyloctacosane)

3D-SDF for NP0044907 (2-Methyloctacosane)

PDB for NP0044907 (2-Methyloctacosane)

3D PDB for NP0044907 (2-Methyloctacosane)

SMILES for NP0044907 (2-Methyloctacosane)

INCHI for NP0044907 (2-Methyloctacosane)

Structure for NP0044907 (2-Methyloctacosane)

3D Structure for NP0044907 (2-Methyloctacosane)