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Showing NP-Card for 3-methyldodecane (NP0198614)

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Record Information
Version2.0
Created at2022-09-04 17:05:58 UTC
Updated at2022-09-04 17:05:58 UTC
NP-MRD IDNP0198614
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-methyldodecane
DescriptionXi-3-Methyldodecane 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-methyldodecane is considered to be a hydrocarbon lipid molecule. Xi-3-Methyldodecane is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, xi-3-Methyldodecane has been detected, but not quantified in, nuts and pulses. 3-methyldodecane is found in Platynereis dumerilii. This could make XI-3-methyldodecane a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0198614 (3-methyldodecane)


  Mrv0541 05061310022D          

 13 12  0  0  0  0            999 V2000
    3.1086   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    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
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  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  3  1  0  0  0  0
 13  5  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
Download

3D MOL for NP0198614 (3-methyldodecane)

     RDKit          3D

 41 40  0  0  0  0  0  0  0  0999 V2000
    5.5608    1.1209    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602    0.8645   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3003    0.4013    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605    0.1302    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8241   -0.9342   -0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5012   -1.3189   -1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4952   -1.9323   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248   -1.2508    0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6577    0.0936    0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088   -0.0504   -0.4794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8883   -0.9647    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489    1.2763   -0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9844    2.0028    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5376    1.7212    1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0840    0.1541    0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501    1.7028   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2899    0.1467   -1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023    1.8111   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2698    1.1536    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078   -0.5488    1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958   -0.0338    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134    1.0817   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5363   -0.6761   -1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856   -1.8554   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -0.4144   -1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7338   -2.0791   -2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600   -2.9227   -0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792   -2.3244   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9385   -1.9188    1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988   -1.3218    1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494    0.8235    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9552    0.4865    1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4232   -0.4929   -1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426   -1.9734   -0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8384   -1.1165    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9128   -0.5678   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875    1.9335   -1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2576    1.1518   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761    3.1105    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1012    1.8474    0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6014    1.6831    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  6
 11 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
M  END
Download

3D SDF for NP0198614 (3-methyldodecane)


  Mrv0541 05061310022D          

 13 12  0  0  0  0            999 V2000
    3.1086   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    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  3  1  0  0  0  0
 13  5  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0198614

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C13H28/c1-4-6-7-8-9-10-11-12-13(3)5-2/h13H,4-12H2,1-3H3

> <INCHI_KEY>
GRJUENNHVNYCHD-UHFFFAOYSA-N

> <FORMULA>
C13H28

> <MOLECULAR_WEIGHT>
184.3614

> <EXACT_MASS>
184.219100896

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.54437700458712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyldodecane

> <ALOGPS_LOGP>
7.41

> <JCHEM_LOGP>
6.0855689790000005

> <ALOGPS_LOGS>
-6.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
61.562799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyldodecane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0198614 (3-methyldodecane)

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PDB for NP0198614 (3-methyldodecane)
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       5.803  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.473  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.806  -1.691   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.136  -3.231   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.139  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.470  -4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.137  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.471  -3.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.805  -4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.138  -3.231   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.472  -4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.806  -3.231   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   13                                                            
CONECT    4    1    6                                                       
CONECT    5    2   13                                                       
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    3    5   12                                                  
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0198614 (3-methyldodecane)
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SMILES for NP0198614 (3-methyldodecane)
CCCCCCCCCC(C)CC
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INCHI for NP0198614 (3-methyldodecane)
InChI=1S/C13H28/c1-4-6-7-8-9-10-11-12-13(3)5-2/h13H,4-12H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC13H28
Average Mass184.3614 Da
Monoisotopic Mass184.21910 Da
IUPAC Name3-methyldodecane
Traditional Name3-methyldodecane
CAS Registry NumberNot Available
SMILES
CCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C13H28/c1-4-6-7-8-9-10-11-12-13(3)5-2/h13H,4-12H2,1-3H3
InChI KeyGRJUENNHVNYCHD-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Platynereis dumeriliiLOTUS 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
logP7.41ALOGPS
logP6.09ChemAxon
logS-6.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity61.56 m³·mol⁻¹ChemAxon
Polarizability26.54 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037828  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016977  
KNApSAcK IDNot Available
Chemspider ID26485  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound28469  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]