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Showing NP-Card for Trimethylalkane (NP0047007)

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Record Information
Version2.0
Created at2022-03-17 20:33:05 UTC
Updated at2022-03-17 20:33:05 UTC
NP-MRD IDNP0047007
Secondary Accession NumbersNone
Natural Product Identification
Common NameTrimethylalkane
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047007 (Trimethylalkane)


  Mrv1533007131513472D          

  4  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857   -1.6500    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
M  END
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3D MOL for NP0047007 (Trimethylalkane)

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3D SDF for NP0047007 (Trimethylalkane)

  Mrv1533007131513472D          

  4  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857   -1.6500    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
M  END
> <DATABASE_ID>
NP0047007

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C.C.C.[Al]

> <INCHI_IDENTIFIER>
InChI=1S/3CH4.Al/h3*1H4;

> <INCHI_KEY>
SERFXIDXLAJMRQ-UHFFFAOYSA-N

> <FORMULA>
C3H12Al

> <MOLECULAR_WEIGHT>
75.111

> <EXACT_MASS>
75.0754389

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
2.5910020514760492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tris(methane) alumane

> <ALOGPS_LOGP>
-1.39

> <JCHEM_LOGP>
1.0809229439999999

> <ALOGPS_LOGS>
0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
6.3468

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris(methane) alumane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047007 (Trimethylalkane)
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PDB for NP0047007 (Trimethylalkane)
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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.400   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4 Al   UNK     0       3.520  -3.080   0.000  0.00  0.00          Al+0
MASTER        0    0    0    0    0    0    0    0    4    0    0    0
END

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3D PDB for NP0047007 (Trimethylalkane)
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SMILES for NP0047007 (Trimethylalkane)
C.C.C.[Al]
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INCHI for NP0047007 (Trimethylalkane)
InChI=1S/3CH4.Al/h3*1H4;
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View in JSmol
SynonymsNot Available
Chemical FormulaC3H12Al
Average Mass75.1110 Da
Monoisotopic Mass75.07544 Da
IUPAC Nametris(methane) alumane
Traditional Nametris(methane) alumane
CAS Registry NumberNot Available
SMILES
C.C.C.[Al]
InChI Identifier
InChI=1S/3CH4.Al/h3*1H4;
InChI KeySERFXIDXLAJMRQ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Salvia rosmarinusFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydrocarbon derivatives. These are derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. They contain at least one carbon atom and heteroatom.
KingdomOrganic compounds  
Super ClassHydrocarbon derivatives  
ClassNot Available
Sub ClassNot Available
Direct ParentHydrocarbon derivatives  
Alternative ParentsNot Available
Substituents
  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkNot Available
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
logP-1.4ALOGPS
logP1.08ChemAxon
logS0.54ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity6.35 m³·mol⁻¹ChemAxon
Polarizability2.59 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 IDFDB006951  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound60207170  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available