Hmdb loader

Showing metabocard for Propane (HMDB0031630)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:44:30 UTC
Update Date2022-03-07 02:53:03 UTC
HMDB IDHMDB0031630
Secondary Accession Numbers
  • HMDB31630
Metabolite Identification
Common NamePropane
DescriptionPropane, also known as CH3-CH2-CH3 or E944, belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Propane is produced as a by-product of two other processes, natural gas processing and petroleum refining. Isotopic evidence suggests that some amounts of propane can be produced by microbial communities in the deep ocean floor (PMID:16990430 ).
Structure
Data?1563862149
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031630 (Propane)


  Mrv1652305271900272D          

  3  2  0  0  0  0            999 V2000
    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  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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031630 (Propane)

HMDB0031630
     RDKit          3D
Propane
 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.2631    0.0425    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643   -0.5691   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    0.3730    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164    0.1547   -0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362   -0.5318    0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1061    1.0624    0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151   -0.7096   -1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339   -1.5575    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582    1.2455   -0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423   -0.1794   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985    0.6693    1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
M  END
Download

3D SDF for HMDB0031630 (Propane)


  Mrv1652305271900272D          

  3  2  0  0  0  0            999 V2000
    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  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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031630

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC

> <INCHI_IDENTIFIER>
InChI=1S/C3H8/c1-3-2/h3H2,1-2H3

> <INCHI_KEY>
ATUOYWHBWRKTHZ-UHFFFAOYSA-N

> <FORMULA>
C3H8

> <MOLECULAR_WEIGHT>
44.0956

> <EXACT_MASS>
44.062600256

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
6.342146753974816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propane

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
1.7974318976666666

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
15.605200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031630 (Propane)

HMDB0031630
     RDKit          3D
Propane
 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.2631    0.0425    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643   -0.5691   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    0.3730    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164    0.1547   -0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362   -0.5318    0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1061    1.0624    0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151   -0.7096   -1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339   -1.5575    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582    1.2455   -0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423   -0.1794   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985    0.6693    1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
M  END
Download

PDB for HMDB0031630 (Propane)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
Download

3D PDB for HMDB0031630 (Propane)

COMPND    HMDB0031630
HETATM    1  C1  UNL     1      -1.263   0.042   0.107  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.064  -0.569  -0.217  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.209   0.373   0.127  1.00  0.00           C  
HETATM    4  H1  UNL     1      -1.916   0.155  -0.797  1.00  0.00           H  
HETATM    5  H2  UNL     1      -1.836  -0.532   0.858  1.00  0.00           H  
HETATM    6  H3  UNL     1      -1.106   1.062   0.535  1.00  0.00           H  
HETATM    7  H4  UNL     1       0.115  -0.710  -1.324  1.00  0.00           H  
HETATM    8  H5  UNL     1       0.234  -1.558   0.236  1.00  0.00           H  
HETATM    9  H6  UNL     1       1.158   1.246  -0.564  1.00  0.00           H  
HETATM   10  H7  UNL     1       2.142  -0.179  -0.153  1.00  0.00           H  
HETATM   11  H8  UNL     1       1.199   0.669   1.194  1.00  0.00           H  
CONECT    1    2    4    5    6
CONECT    2    3    7    8
CONECT    3    9   10   11
END
Download

SMILES for HMDB0031630 (Propane)

CCC
Download

INCHI for HMDB0031630 (Propane)

InChI=1S/C3H8/c1-3-2/h3H2,1-2H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
CH3-CH2-CH3ChEBI
e944ChEBI
PropanChEBI
N-PropaneHMDB
Chemical FormulaC3H8
Average Molecular Weight44.0956
Monoisotopic Molecular Weight44.062600256
IUPAC Namepropane
Traditional Namepropane
CAS Registry Number74-98-6
SMILES
CCC
InChI Identifier
InChI=1S/C3H8/c1-3-2/h3H2,1-2H3
InChI KeyATUOYWHBWRKTHZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentAlkanes
Alternative ParentsNot Available
Substituents
  • Acyclic alkane
  • Alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationEnvironmental role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-189.9 °CNot Available
Boiling Point-42.77 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility0.062 mg/mL at 25 °CNot Available
LogP2.36Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.13 g/LALOGPS
logP2.19ALOGPS
logP1.8ChemAxon
logS-1.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity15.61 m³·mol⁻¹ChemAxon
Polarizability6.34 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
DeepCCS[M+H]+117.65830932474
DeepCCS[M-H]-115.76230932474
DeepCCS[M-2H]-151.03830932474
DeepCCS[M+Na]+125.40630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PropaneCCC423.1Standard polar33892256
PropaneCCC296.4Standard non polar33892256
PropaneCCC270.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Propane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-c1e1be4cb4358e204a792017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-004i-9000000000-4153e3687692e9b3d5142014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propane 10V, Positive-QTOFsplash10-0002-9000000000-4258a2a22d676b1269292015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propane 20V, Positive-QTOFsplash10-0002-9000000000-4258a2a22d676b1269292015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propane 40V, Positive-QTOFsplash10-0002-9000000000-6d15c653f77f40baac5c2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propane 10V, Negative-QTOFsplash10-0006-9000000000-366298ffdb73dcd3f47a2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propane 20V, Negative-QTOFsplash10-0006-9000000000-366298ffdb73dcd3f47a2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propane 40V, Negative-QTOFsplash10-0006-9000000000-4b71e5c7f9142220540e2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propane 10V, Negative-QTOFsplash10-0006-9000000000-1f1ab371e2e60542adfb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propane 20V, Negative-QTOFsplash10-0006-9000000000-1f1ab371e2e60542adfb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propane 40V, Negative-QTOFsplash10-0006-9000000000-1f1ab371e2e60542adfb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propane 10V, Positive-QTOFsplash10-0002-9000000000-ff01f44ae4618d4223152021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propane 20V, Positive-QTOFsplash10-0005-9000000000-3b5027dbc659b48b2e242021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propane 40V, Positive-QTOFsplash10-0006-9000000000-0199affa44d64de3f6e82021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008273
KNApSAcK IDC00000244
Chemspider ID6094
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPropane
METLIN IDNot Available
PubChem Compound6334
PDB IDNot Available
ChEBI ID32879
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1278831
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Hinrichs KU, Hayes JM, Bach W, Spivack AJ, Hmelo LR, Holm NG, Johnson CG, Sylva SP: Biological formation of ethane and propane in the deep marine subsurface. Proc Natl Acad Sci U S A. 2006 Oct 3;103(40):14684-9. doi: 10.1073/pnas.0606535103. Epub 2006 Sep 21. [PubMed:16990430 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .