Np mrd loader

Showing NP-Card for 4-Methyltridecane (NP0046485)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-03-17 20:03:08 UTC
Updated at2022-03-17 20:03:08 UTC
NP-MRD IDNP0046485
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Methyltridecane
Description 4-Methyltridecane is found in Averrhoa carambola . 4-Methyltridecane was first documented in 2011 (PMID: 21448706).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046485 (4-Methyltridecane)


  Mrv0541 02241221012D          

 14 13  0  0  0  0            999 V2000
    6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -3.9849    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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
Download

3D MOL for NP0046485 (4-Methyltridecane)

Download
3D SDF for NP0046485 (4-Methyltridecane)

  Mrv0541 02241221012D          

 14 13  0  0  0  0            999 V2000
    6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -3.9849    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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046485

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC(C)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C14H30/c1-4-6-7-8-9-10-11-13-14(3)12-5-2/h14H,4-13H2,1-3H3

> <INCHI_KEY>
BPHJCXVZYVVFBT-UHFFFAOYSA-N

> <FORMULA>
C14H30

> <MOLECULAR_WEIGHT>
198.388

> <EXACT_MASS>
198.23475096

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.613534726961014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyltridecane

> <ALOGPS_LOGP>
7.87

> <JCHEM_LOGP>
6.530137644

> <ALOGPS_LOGS>
-6.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
66.1638

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyltridecane

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0046485 (4-Methyltridecane)
Download
PDB for NP0046485 (4-Methyltridecane)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      11.550  -6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.884  -7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.217  -6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.551  -7.438   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.885  -6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.218  -7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.552  -6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.886  -7.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.219  -6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.219  -5.128   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.553  -7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.887  -6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.221  -7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.216  -7.438   0.000  0.00  0.00           C+0
CONECT    1    2   14                                                       
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   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    1                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

Download
3D PDB for NP0046485 (4-Methyltridecane)
Download
SMILES for NP0046485 (4-Methyltridecane)
CCCCCCCCCC(C)CCC
Download
INCHI for NP0046485 (4-Methyltridecane)
InChI=1S/C14H30/c1-4-6-7-8-9-10-11-13-14(3)12-5-2/h14H,4-13H2,1-3H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC14H30
Average Mass198.3880 Da
Monoisotopic Mass198.23475 Da
IUPAC Name4-methyltridecane
Traditional Name4-methyltridecane
CAS Registry Number26730-12-1
SMILES
CCCCCCCCCC(C)CCC
InChI Identifier
InChI=1S/C14H30/c1-4-6-7-8-9-10-11-13-14(3)12-5-2/h14H,4-13H2,1-3H3
InChI KeyBPHJCXVZYVVFBT-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Averrhoa carambolaPlant
Capsicum annuumFooDB
Capsicum annuum var. annuumFooDB
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.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassSaturated hydrocarbons  
Sub ClassAlkanes  
Direct ParentBranched alkanes  
Alternative ParentsNot Available
Substituents
  • Branched alkane
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP7.87ALOGPS
logP6.53ChemAxon
logS-6.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity66.16 m³·mol⁻¹ChemAxon
Polarizability28.61 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004635  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound117325  
PDB IDNot Available
ChEBI ID132281  
Good Scents IDNot Available
References
General References
  1. Pierre PS, Jansen JJ, Hordijk CA, van Dam NM, Cortesero AM, Dugravot S: Differences in volatile profiles of turnip plants subjected to single and dual herbivory above- and belowground. J Chem Ecol. 2011 Apr;37(4):368-77. doi: 10.1007/s10886-011-9934-3. Epub 2011 Mar 30. [PubMed:21448706  ]