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Showing NP-Card for (3r)-3-methylheptane (NP0188418)

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Record Information
Version1.0
Created at2022-09-04 04:44:56 UTC
Updated at2022-09-04 04:44:56 UTC
NP-MRD IDNP0188418
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3r)-3-methylheptane
DescriptionHeptane, 3-methyl-, (R)- belongs to the class of organic compounds known as saturated hydrocarbons. These are hydrocarbons that contains only saturated carbon atoms, which are linked to one another through single bonds. These includes alkanes and cycloalkanes. (3r)-3-methylheptane is found in Tuber borchii. Heptane, 3-methyl-, (R)- is possibly neutral.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0188418 ((3r)-3-methylheptane)


  Mrv1652303192001423D          

  8  7  0  0  0  0            999 V2000
    3.2729    0.2514    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4147    1.0393   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726   -1.2848   -1.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948    0.9487    0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855   -0.2553    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240    0.1558    0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253   -0.1906   -0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374   -0.9788   -0.2110 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
Download

3D MOL for NP0188418 ((3r)-3-methylheptane)

     RDKit          3D

 26 25  0  0  0  0  0  0  0  0999 V2000
    3.3038   -0.3014   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232    0.8885    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0943    0.5018    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638   -0.0810   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678   -0.5310   -0.4384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4497   -1.0807   -1.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819    0.5607    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2209    0.2297    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.2790    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413   -1.2576    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632   -0.3122   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393    1.3441    1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217    1.6417   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816   -0.2278    1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889    1.4196    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176    0.6590   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0942   -0.9364   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202   -1.3801    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397   -1.2146   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0751   -0.4662   -2.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9986   -2.0880   -1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512    0.8422    1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7425    1.4674   -0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6902    1.1114    0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3859   -0.6249    1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7504    0.1149   -0.5863 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
  5  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  1
  6 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
M  END
Download

3D SDF for NP0188418 ((3r)-3-methylheptane)


  Mrv1652303192001423D          

  8  7  0  0  0  0            999 V2000
    3.2729    0.2514    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4147    1.0393   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726   -1.2848   -1.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948    0.9487    0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855   -0.2553    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240    0.1558    0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253   -0.1906   -0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374   -0.9788   -0.2110 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0188418

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC[C@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3/t8-/m1/s1

> <INCHI_KEY>
LAIUFBWHERIJIH-MRVPVSSYSA-N

> <FORMULA>
C8H18

> <MOLECULAR_WEIGHT>
114.232

> <EXACT_MASS>
114.14085058

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
16.06741375657294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-methylheptane

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
3.8627256539999997

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
38.5578

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-methylheptane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0188418 ((3r)-3-methylheptane)

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PDB for NP0188418 ((3r)-3-methylheptane)
HEADER    PROTEIN                                 19-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAR-20         0                                  
HETATM    1  C   UNK     0       3.273   0.251   0.100  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.415   1.039  -0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.473  -1.285  -1.594  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.195   0.949   0.847  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.986  -0.255   0.599  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.924   0.156   0.979  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.325  -0.191  -0.364  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.937  -0.979  -0.211  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    8                                                            
CONECT    4    1    6                                                       
CONECT    5    2    8                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    3    5    7                                                  
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0188418 ((3r)-3-methylheptane)
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SMILES for NP0188418 ((3r)-3-methylheptane)
CCCC[C@H](C)CC
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INCHI for NP0188418 ((3r)-3-methylheptane)
InChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3/t8-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H18
Average Mass114.2320 Da
Monoisotopic Mass114.14085 Da
IUPAC Name(3R)-3-methylheptane
Traditional Name(3R)-3-methylheptane
CAS Registry NumberNot Available
SMILES
CCCC[C@H](C)CC
InChI Identifier
InChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3/t8-/m1/s1
InChI KeyLAIUFBWHERIJIH-MRVPVSSYSA-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
Tuber borchiiLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as saturated hydrocarbons. These are hydrocarbons that contains only saturated carbon atoms, which are linked to one another through single bonds. These includes alkanes and cycloalkanes.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassSaturated hydrocarbons  
Sub ClassNot Available
Direct ParentSaturated hydrocarbons  
Alternative ParentsNot Available
Substituents
  • Saturated hydrocarbon
    • 

  • 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
logP4.82ALOGPS
logP3.86ChemAxon
logS-4.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity38.56 m³·mol⁻¹ChemAxon
Polarizability16.07 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12263096  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]