Np mrd loader

Showing NP-Card for (3s)-2,3,5-trimethylhexane (NP0198660)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version1.0
Created at2022-09-04 17:08:50 UTC
Updated at2022-09-04 17:08:50 UTC
NP-MRD IDNP0198660
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3s)-2,3,5-trimethylhexane
DescriptionZINC2019395 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. (3s)-2,3,5-trimethylhexane is found in Tuber borchii. Based on a literature review very few articles have been published on ZINC2019395.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0198660 ((3s)-2,3,5-trimethylhexane)


  Mrv1652309042219082D          

  9  8  0  0  1  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
Download

3D MOL for NP0198660 ((3s)-2,3,5-trimethylhexane)

     RDKit          3D

 29 28  0  0  0  0  0  0  0  0999 V2000
    2.3938   -1.2596    0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298   -0.1610   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0051    0.9353   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579    0.4826    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188   -0.4328    0.3496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8922   -1.1051   -0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058    0.4070    0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268   -0.4569    0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291    1.5713   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5228   -1.2873    0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002   -1.0653    1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774   -2.2640    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251   -0.5220   -1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540    0.9590    0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5591    1.9359   -0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8567    0.7030   -0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515    1.3230   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8263    0.9643    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434   -1.1888    1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037   -1.1539   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478   -0.5991   -1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631   -2.1816   -0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645    0.8369    1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677   -1.5200    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5753   -0.2332    0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5333   -0.2292    1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0092    1.8043   -0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2961    2.4492    0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829    1.2877   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  1
  6 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
M  END
Download

3D SDF for NP0198660 ((3s)-2,3,5-trimethylhexane)


  Mrv1652309042219082D          

  9  8  0  0  1  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0198660

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H20/c1-7(2)6-9(5)8(3)4/h7-9H,6H2,1-5H3/t9-/m0/s1

> <INCHI_KEY>
ODGLTLJZCVNPBU-VIFPVBQESA-N

> <FORMULA>
C9H20

> <MOLECULAR_WEIGHT>
128.259

> <EXACT_MASS>
128.156500644

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
17.621727408813427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-2,3,5-trimethylhexane

> <JCHEM_LOGP>
3.9921951816666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
43.054

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-2,3,5-trimethylhexane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0198660 ((3s)-2,3,5-trimethylhexane)

Download
PDB for NP0198660 ((3s)-2,3,5-trimethylhexane)
HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976   3.644   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.644   3.644   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.977  -0.206   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

Download
3D PDB for NP0198660 ((3s)-2,3,5-trimethylhexane)
Download
SMILES for NP0198660 ((3s)-2,3,5-trimethylhexane)
CC(C)C[C@H](C)C(C)C
Download
INCHI for NP0198660 ((3s)-2,3,5-trimethylhexane)
InChI=1S/C9H20/c1-7(2)6-9(5)8(3)4/h7-9H,6H2,1-5H3/t9-/m0/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC9H20
Average Mass128.2590 Da
Monoisotopic Mass128.15650 Da
IUPAC Name(3S)-2,3,5-trimethylhexane
Traditional Name(3S)-2,3,5-trimethylhexane
CAS Registry NumberNot Available
SMILES
CC(C)C[C@H](C)C(C)C
InChI Identifier
InChI=1S/C9H20/c1-7(2)6-9(5)8(3)4/h7-9H,6H2,1-5H3/t9-/m0/s1
InChI KeyODGLTLJZCVNPBU-VIFPVBQESA-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
logP3.99ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity43.05 m³·mol⁻¹ChemAxon
Polarizability17.62 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 Compound59954463  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]