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Showing metabocard for Trimethylalkane (HMDB0302934)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 21:54:08 UTC
Update Date2021-09-23 21:54:08 UTC
HMDB IDHMDB0302934
Secondary Accession NumbersNone
Metabolite Identification
Common NameTrimethylalkane
DescriptionTrimethylalkane belongs to hydrocarbon derivatives class of compounds. Those are derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. They contain at least one carbon atom and heteroatom. Trimethylalkane can be found in rosemary, which makes trimethylalkane a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302934 (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 HMDB0302934 (Trimethylalkane)

HMDB0302934
     RDKit          3D
Trimethylalkane
 16 12  0  0  0  0  0  0  0  0999 V2000
   -0.0008    0.0030    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039   -0.0059   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0026   -0.0022   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Al  0  0  0  0  0 15  0  0  0  0  0  0
   -0.6014    0.5155    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5842    0.7087   -0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254   -0.6820    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7075   -0.5452   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756   -0.7984   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663    0.9948   -0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288   -0.0422    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171   -0.1484   -0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8087   -0.1222   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614    0.9933   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489   -0.1214    0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937   -0.7475   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
M  END
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3D SDF for HMDB0302934 (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>
HMDB0302934

> <DATABASE_NAME>
hmdb

> <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 HMDB0302934 (Trimethylalkane)

HMDB0302934
     RDKit          3D
Trimethylalkane
 16 12  0  0  0  0  0  0  0  0999 V2000
   -0.0008    0.0030    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039   -0.0059   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0026   -0.0022   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Al  0  0  0  0  0 15  0  0  0  0  0  0
   -0.6014    0.5155    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5842    0.7087   -0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254   -0.6820    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7075   -0.5452   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756   -0.7984   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663    0.9948   -0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288   -0.0422    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171   -0.1484   -0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8087   -0.1222   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614    0.9933   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489   -0.1214    0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937   -0.7475   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
M  END
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PDB for HMDB0302934 (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 HMDB0302934 (Trimethylalkane)

COMPND    HMDB0302934
HETATM    1  C1  UNL     1      -0.001   0.003   0.008  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.004  -0.006  -0.013  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.003  -0.002  -0.006  1.00  0.00           C  
HETATM    4 AL1  UNL     1       0.000   0.000   0.000  1.00  0.00          AL  
HETATM    5  H1  UNL     1      -0.601   0.516   0.787  1.00  0.00           H  
HETATM    6  H2  UNL     1       0.584   0.709  -0.617  1.00  0.00           H  
HETATM    7  H3  UNL     1       0.725  -0.682   0.473  1.00  0.00           H  
HETATM    8  H4  UNL     1      -0.707  -0.545  -0.651  1.00  0.00           H  
HETATM    9  H5  UNL     1      -0.676  -0.798  -0.368  1.00  0.00           H  
HETATM   10  H6  UNL     1      -0.366   0.995  -0.306  1.00  0.00           H  
HETATM   11  H7  UNL     1       0.029  -0.042   1.088  1.00  0.00           H  
HETATM   12  H8  UNL     1       1.017  -0.148  -0.402  1.00  0.00           H  
HETATM   13  H9  UNL     1       0.809  -0.122  -0.748  1.00  0.00           H  
HETATM   14  H10 UNL     1      -0.461   0.993  -0.085  1.00  0.00           H  
HETATM   15  H11 UNL     1       0.449  -0.121   0.997  1.00  0.00           H  
HETATM   16  H12 UNL     1      -0.794  -0.748  -0.158  1.00  0.00           H  
CONECT    1    5    6    7    8
CONECT    2    9   10   11   12
CONECT    3   13   14   15   16
END
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SMILES for HMDB0302934 (Trimethylalkane)

C.C.C.[Al]
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INCHI for HMDB0302934 (Trimethylalkane)

InChI=1S/3CH4.Al/h3*1H4;
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC3H12Al
Average Molecular Weight75.111
Monoisotopic Molecular Weight75.0754389
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
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
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+96.35532859911
AllCCS[M+H-H2O]+92.8132859911
AllCCS[M+Na]+100.6332859911
AllCCS[M+NH4]+99.67132859911
AllCCS[M-H]-344.832859911
AllCCS[M+Na-2H]-357.19332859911
AllCCS[M+HCOO]-370.68632859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethylalkane 10V, Positive-QTOFsplash10-001i-9000000000-fc70b0eac1cf8c997e292016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethylalkane 20V, Positive-QTOFsplash10-001i-9000000000-fc70b0eac1cf8c997e292016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethylalkane 40V, Positive-QTOFsplash10-001i-9000000000-fc70b0eac1cf8c997e292016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethylalkane 10V, Negative-QTOFsplash10-001i-9000000000-9dbb3b939772cb421c522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethylalkane 20V, Negative-QTOFsplash10-001i-9000000000-9dbb3b939772cb421c522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethylalkane 40V, Negative-QTOFsplash10-001i-9000000000-9dbb3b939772cb421c522016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB 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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available