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Showing NP-Card for 3-Methyltridecane (NP0046763)

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Record Information
Version2.0
Created at2022-03-17 20:29:09 UTC
Updated at2022-03-17 20:29:09 UTC
NP-MRD IDNP0046763
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Methyltridecane
Description 3-Methyltridecane is found in Juglans nigra, Taxus canadensis and Valeriana officinalis.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046763 (3-Methyltridecane)


  Mrv0541 02241220502D          

 14 13  0  0  0  0            999 V2000
   12.6177   -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
   11.1888   -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
    9.7599   -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
    8.3309   -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
    6.9020   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    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
   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
  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
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
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3D MOL for NP0046763 (3-Methyltridecane)

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3D SDF for NP0046763 (3-Methyltridecane)

  Mrv0541 02241220502D          

 14 13  0  0  0  0            999 V2000
   12.6177   -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
   11.1888   -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
    9.7599   -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
    8.3309   -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
    6.9020   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    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
   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
  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
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046763

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCC(C)CC

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

> <INCHI_KEY>
NLHRRMKILFRDGV-UHFFFAOYSA-N

> <FORMULA>
C14H30

> <MOLECULAR_WEIGHT>
198.388

> <EXACT_MASS>
198.23475096

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.667680235121896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyltridecane

> <ALOGPS_LOGP>
7.87

> <JCHEM_LOGP>
6.530137644

> <ALOGPS_LOGS>
-6.58

> <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>
5.18e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyltridecane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046763 (3-Methyltridecane)
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PDB for NP0046763 (3-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      23.553  -7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.219  -6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.886  -7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.552  -6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.218  -7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.885  -6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.551  -7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.217  -6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.884  -7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.884  -8.978   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.550  -6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.216  -7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.887  -6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.221  -7.438   0.000  0.00  0.00           C+0
CONECT    1    2   13                                                       
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                                                            
CONECT   13    1   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0046763 (3-Methyltridecane)
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SMILES for NP0046763 (3-Methyltridecane)
CCCCCCCCCCC(C)CC
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INCHI for NP0046763 (3-Methyltridecane)
InChI=1S/C14H30/c1-4-6-7-8-9-10-11-12-13-14(3)5-2/h14H,4-13H2,1-3H3
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SynonymsNot Available
Chemical FormulaC14H30
Average Mass198.3880 Da
Monoisotopic Mass198.23475 Da
IUPAC Name3-methyltridecane
Traditional Name3-methyltridecane
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C14H30/c1-4-6-7-8-9-10-11-12-13-14(3)5-2/h14H,4-13H2,1-3H3
InChI KeyNLHRRMKILFRDGV-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Juglans nigraLOTUS Database
Juglans nigra L.FooDB
Taxus canadensisLOTUS Database
Valeriana officinalisLOTUS Database
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 Descriptors
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
Polarizability28.67 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 IDFDB005827  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound110848  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available