NP-MRD: Showing NP-Card for 12-Methyloctacosane (NP0083685)

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Record Information

Version

2.0

Created at

2022-04-29 04:38:48 UTC

Updated at

2022-04-29 04:38:48 UTC

NP-MRD ID

NP0083685

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-Methyloctacosane

Description

12-Methyloctacosane belongs to the class of organic compounds known as saturated hydrocarbons. These are hydrocarbons that contains only saturated carbon atoms, which are linked to one another through single bonds. These includes alkanes and cycloalkanes. Thus, 12-methyloctacosane is considered to be a hydrocarbon. 12-Methyloctacosane is found in Triticum aestivum . Based on a literature review very few articles have been published on 12-methyloctacosane.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206382D          

 29 28  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304292206382D          

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 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0083685

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCC(C)CCCCCCCCCCC

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

> <INCHI_KEY>
FVCFDMCSCKJPCC-UHFFFAOYSA-N

> <FORMULA>
C29H60

> <MOLECULAR_WEIGHT>
408.799

> <EXACT_MASS>
408.469501932

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
60.60070738187267

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-methyloctacosane

> <ALOGPS_LOGP>
11.00

> <JCHEM_LOGP>
13.198667618999998

> <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>
135.1788

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.94e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-methyloctacosane

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      25.053  16.004   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.386  16.774   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.054  16.774   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.387  16.004   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      31.721  16.774   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      33.055  16.004   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      34.388  16.774   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      35.722  16.004   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      37.056  16.774   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      38.389  16.004   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.723  16.774   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      39.723  18.314   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      41.057  16.004   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      42.390  16.774   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      43.724  16.004   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      45.058  16.774   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      46.392  16.004   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      47.725  16.774   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      49.059  16.004   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      50.393  16.774   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      51.726  16.004   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      53.060  16.774   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      54.394  16.004   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      55.727  16.774   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      57.061  16.004   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      58.395  16.774   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      59.728  16.004   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      61.062  16.774   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   14                                                  
CONECT   13   12                                                            
CONECT   14   12   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   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₆₀

Average Mass

408.7990 Da

Monoisotopic Mass

408.46950 Da

IUPAC Name

12-methyloctacosane

Traditional Name

12-methyloctacosane

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCC(C)CCCCCCCCCCC

InChI Identifier

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

InChI Key

FVCFDMCSCKJPCC-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
Triticum aestivum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saturated hydrocarbons. These are hydrocarbons that contains only saturated carbon atoms, which are linked to one another through single bonds. These includes alkanes and cycloalkanes.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Not Available

Direct Parent

Saturated hydrocarbons

Alternative Parents

Not Available

Substituents

Saturated hydrocarbon
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Hydrocarbons (LMFA11000230 )

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	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	60.6 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

C00052546

Chemspider ID

4934026

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6428626

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 12-Methyloctacosane (NP0083685)

MOL for NP0083685 (12-Methyloctacosane)

3D MOL for NP0083685 (12-Methyloctacosane)

3D SDF for NP0083685 (12-Methyloctacosane)

3D-SDF for NP0083685 (12-Methyloctacosane)

PDB for NP0083685 (12-Methyloctacosane)

3D PDB for NP0083685 (12-Methyloctacosane)

SMILES for NP0083685 (12-Methyloctacosane)

INCHI for NP0083685 (12-Methyloctacosane)

Structure for NP0083685 (12-Methyloctacosane)

3D Structure for NP0083685 (12-Methyloctacosane)