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Showing NP-Card for 4-Methyltritriacontane (NP0046940)

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Record Information
Version2.0
Created at2022-03-17 20:32:00 UTC
Updated at2022-03-17 20:32:00 UTC
NP-MRD IDNP0046940
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Methyltritriacontane
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046940 (4-Methyltritriacontane)


  Mrv1533007131513472D          

 34 33  0  0  0  0            999 V2000
   16.6105   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4736   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302    9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7591   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9012   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32  5  1  0  0  0  0
 33 31  1  0  0  0  0
 34  3  1  0  0  0  0
 34 32  1  0  0  0  0
 34 33  1  0  0  0  0
M  END
Download

3D MOL for NP0046940 (4-Methyltritriacontane)

Download
3D SDF for NP0046940 (4-Methyltritriacontane)

  Mrv1533007131513472D          

 34 33  0  0  0  0            999 V2000
   16.6105   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4736   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302    9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7591   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9012   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32  5  1  0  0  0  0
 33 31  1  0  0  0  0
 34  3  1  0  0  0  0
 34 32  1  0  0  0  0
 34 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046940

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C34H70/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-34(3)32-5-2/h34H,4-33H2,1-3H3

> <INCHI_KEY>
HUWHFLXKPGENCC-UHFFFAOYSA-N

> <FORMULA>
C34H70

> <MOLECULAR_WEIGHT>
478.934

> <EXACT_MASS>
478.547752254

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
71.50738400922435

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyltritriacontane

> <ALOGPS_LOGP>
11.21

> <JCHEM_LOGP>
15.421510943999998

> <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>
158.1838

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.44e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyltritriacontane

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0046940 (4-Methyltritriacontane)
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PDB for NP0046940 (4-Methyltritriacontane)
HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      31.006  19.442   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      73.684  19.442   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      69.683  17.132   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.340  18.672   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      72.350  18.672   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.674  19.442   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      35.007  18.672   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      36.341  19.442   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      37.675  18.672   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      39.008  19.442   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      40.342  18.672   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      41.676  19.442   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      43.009  18.672   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      44.343  19.442   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      45.677  18.672   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      47.010  19.442   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      48.344  18.672   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      49.678  19.442   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      51.012  18.672   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      52.345  19.442   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      53.679  18.672   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      55.013  19.442   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      56.346  18.672   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      57.680  19.442   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      59.014  18.672   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      60.347  19.442   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      61.681  18.672   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      63.015  19.442   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      64.348  18.672   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      65.682  19.442   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      67.016  18.672   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      71.017  19.442   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      68.349  19.442   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      69.683  18.672   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   34                                                            
CONECT    4    1    6                                                       
CONECT    5    2   32                                                       
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   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   33                                                       
CONECT   32    5   34                                                       
CONECT   33   31   34                                                       
CONECT   34    3   32   33                                                  
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

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3D PDB for NP0046940 (4-Methyltritriacontane)
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SMILES for NP0046940 (4-Methyltritriacontane)
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CCC
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INCHI for NP0046940 (4-Methyltritriacontane)
InChI=1S/C34H70/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-34(3)32-5-2/h34H,4-33H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC34H70
Average Mass478.9340 Da
Monoisotopic Mass478.54775 Da
IUPAC Name4-methyltritriacontane
Traditional Name4-methyltritriacontane
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CCC
InChI Identifier
InChI=1S/C34H70/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-34(3)32-5-2/h34H,4-33H2,1-3H3
InChI KeyHUWHFLXKPGENCC-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Piper nigrum L.FooDB
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
logP11.21ALOGPS
logP15.42ChemAxon
logS-8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity158.18 m³·mol⁻¹ChemAxon
Polarizability71.51 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB006609  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71346224  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available