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Showing metabocard for Propane (HMDB0031630)

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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
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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
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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

$$$$
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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
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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
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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
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SMILES for HMDB0031630 (Propane)

CCC
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INCHI for HMDB0031630 (Propane)

InChI=1S/C3H8/c1-3-2/h3H2,1-2H3
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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
Predicted Chromatographic Properties
Spectra
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.. .