NP-MRD: Showing NP-Card for 3-methylheptacosane (NP0210042)

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Record Information

Version

2.0

Created at

2022-09-05 07:41:49 UTC

Updated at

2022-09-05 07:41:49 UTC

NP-MRD ID

NP0210042

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-methylheptacosane

Description

Xi-3-Methylheptacosane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, XI-3-methylheptacosane is considered to be a hydrocarbon lipid molecule. Xi-3-Methylheptacosane is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, xi-3-Methylheptacosane has been detected, but not quantified in, alcoholic beverages and citrus. 3-methylheptacosane is found in Blatta orientalis, Cannabis sativa, Cryptotermes cynocephalus and Hamamelis virginiana. This could make XI-3-methylheptacosane a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061310222D          

 28 27  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv0541 05061310222D          

 28 27  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0210042

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCC(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C28H58/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(3)5-2/h28H,4-27H2,1-3H3

> <INCHI_KEY>
NTRHFQVDDLHZMZ-UHFFFAOYSA-N

> <FORMULA>
C28H58

> <MOLECULAR_WEIGHT>
394.7601

> <EXACT_MASS>
394.453851856

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
58.71148963530462

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylheptacosane

> <ALOGPS_LOGP>
10.94

> <JCHEM_LOGP>
12.754098954

> <ALOGPS_LOGS>
-8.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
130.5778

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.75e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylheptacosane

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      25.616 -13.901   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      60.292 -13.901   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      57.625 -12.361   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.950 -14.671   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      58.958 -14.671   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.284 -13.901   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.617 -14.671   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.951 -13.901   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.285 -14.671   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.618 -13.901   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.952 -14.671   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      36.286 -13.901   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.619 -14.671   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      38.953 -13.901   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      40.287 -14.671   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      41.621 -13.901   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      42.954 -14.671   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      44.288 -13.901   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      45.622 -14.671   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      46.955 -13.901   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      48.289 -14.671   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      49.623 -13.901   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      50.956 -14.671   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      52.290 -13.901   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      53.624 -14.671   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      54.957 -13.901   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      56.291 -14.671   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      57.625 -13.901   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   28                                                            
CONECT    4    1    6                                                       
CONECT    5    2   28                                                       
CONECT    6    4    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   27                                                       
CONECT   27   26   28                                                       
CONECT   28    3    5   27                                                  
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₅₈

Average Mass

394.7601 Da

Monoisotopic Mass

394.45385 Da

IUPAC Name

3-methylheptacosane

Traditional Name

3-methylheptacosane

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCC(C)CC

InChI Identifier

InChI=1S/C28H58/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(3)5-2/h28H,4-27H2,1-3H3

InChI Key

NTRHFQVDDLHZMZ-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Blatta orientalis	LOTUS Database	35616633
Cannabis sativa	LOTUS Database	35616633
Cryptotermes cynocephalus	LOTUS Database	35616633
Hamamelis virginiana	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 (LMFA11000396 )

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	10.94	ALOGPS
logP	12.75	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	24	ChemAxon
Refractivity	130.58 m³·mol⁻¹	ChemAxon
Polarizability	58.71 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

HMDB0038308

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB017637

KNApSAcK ID

Not Available

Chemspider ID

77283

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85690

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-methylheptacosane (NP0210042)

MOL for NP0210042 (3-methylheptacosane)

3D MOL for NP0210042 (3-methylheptacosane)

3D SDF for NP0210042 (3-methylheptacosane)

3D-SDF for NP0210042 (3-methylheptacosane)

PDB for NP0210042 (3-methylheptacosane)

3D PDB for NP0210042 (3-methylheptacosane)

SMILES for NP0210042 (3-methylheptacosane)

INCHI for NP0210042 (3-methylheptacosane)

Structure for NP0210042 (3-methylheptacosane)

3D Structure for NP0210042 (3-methylheptacosane)