Record Information Version 5.0 Status Detected but not Quantified Creation Date 2012-09-11 17:44:30 UTC Update Date 2022-03-07 02:53:03 UTC HMDB ID HMDB0031630 Secondary Accession Numbers Metabolite Identification Common Name Propane Description Propane, 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 ×
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 0M END ×
3D MOL for HMDB0031630 (Propane) HMDB0031630 RDKit 3DPropane 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 0M END ×
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 0M 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$$$$ ×
3D-SDF for HMDB0031630 (Propane) HMDB0031630 RDKit 3DPropane 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 0M END ×
PDB for HMDB0031630 (Propane) HEADER PROTEIN 27-MAY-19 NONETITLE 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+0HETATM 2 C UNK 0 3.644 -2.104 0.000 0.00 0.00 C+0HETATM 3 C UNK 0 4.977 -1.334 0.000 0.00 0.00 C+0CONECT 1 2 CONECT 2 1 3 CONECT 3 2 MASTER 0 0 0 0 0 0 0 0 3 0 4 0END ×
3D PDB for HMDB0031630 (Propane) COMPND HMDB0031630HETATM 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 6CONECT 2 3 7 8CONECT 3 9 10 11END ×
SMILES for HMDB0031630 (Propane) ×
INCHI for HMDB0031630 (Propane) InChI=1S/C3H8/c1-3-2/h3H2,1-2H3 ×
Structure for HMDB0031630 (Propane) ×
3D Structure for HMDB0031630 (Propane) Close
Synonyms Value Source CH3-CH2-CH3 ChEBI e944 ChEBI Propan ChEBI N-Propane HMDB
Chemical Formula C3 H8 Average Molecular Weight 44.0956 Monoisotopic Molecular Weight 44.062600256 IUPAC Name propane Traditional Name propane CAS Registry Number 74-98-6 SMILES CCC
InChI Identifier InChI=1S/C3H8/c1-3-2/h3H2,1-2H3
InChI Key ATUOYWHBWRKTHZ-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. Kingdom Organic compounds Super Class Hydrocarbons Class Saturated hydrocarbons Sub Class Alkanes Direct Parent Alkanes Alternative Parents Not Available Substituents Acyclic alkane Alkane Aliphatic acyclic compound Molecular Framework Aliphatic acyclic compounds External Descriptors Ontology Not Available Not Available Physical Properties State Liquid Experimental Molecular Properties Property Value Reference Melting Point -189.9 °C Not Available Boiling Point -42.77 °C. @ 760.00 mm Hg (est) The Good Scents Company Information System Water Solubility 0.062 mg/mL at 25 °C Not Available LogP 2.36 Not Available
Experimental Chromatographic Properties Not Available Predicted Molecular Properties Predicted Chromatographic Properties Predicted Collision Cross Sections Predicted Kovats Retention Indices Underivatized Metabolite SMILES Kovats RI Value Column Type Reference Propane CCC 423.1 Standard polar 33892256 Propane CCC 296.4 Standard non polar 33892256 Propane CCC 270.0 Semi standard non polar 33892256
GC-MS Spectra Spectrum Type Description Splash Key Deposition Date Source View Predicted GC-MS Predicted GC-MS Spectrum - Propane GC-MS (Non-derivatized) - 70eV, Positive splash10-0006-9000000000-c1e1be4cb4358e204a79 2017-09-01 Wishart Lab View Spectrum Predicted GC-MS Predicted GC-MS Spectrum - Propane GC-MS (Non-derivatized) - 70eV, Positive Not Available 2021-10-12 Wishart Lab View Spectrum MS Mass Spectrum (Electron Ionization) splash10-004i-9000000000-4153e3687692e9b3d514 2014-09-20 Not Available View Spectrum
MS/MS Spectra Spectrum Type Description Splash Key Deposition Date Source View Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - Propane 10V, Positive-QTOF splash10-0002-9000000000-4258a2a22d676b126929 2015-04-24 Wishart Lab View Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - Propane 20V, Positive-QTOF splash10-0002-9000000000-4258a2a22d676b126929 2015-04-24 Wishart Lab View Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - Propane 40V, Positive-QTOF splash10-0002-9000000000-6d15c653f77f40baac5c 2015-04-24 Wishart Lab View Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - Propane 10V, Negative-QTOF splash10-0006-9000000000-366298ffdb73dcd3f47a 2015-04-25 Wishart Lab View Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - Propane 20V, Negative-QTOF splash10-0006-9000000000-366298ffdb73dcd3f47a 2015-04-25 Wishart Lab View Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - Propane 40V, Negative-QTOF splash10-0006-9000000000-4b71e5c7f9142220540e 2015-04-25 Wishart Lab View Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - Propane 10V, Negative-QTOF splash10-0006-9000000000-1f1ab371e2e60542adfb 2021-09-22 Wishart Lab View Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - Propane 20V, Negative-QTOF splash10-0006-9000000000-1f1ab371e2e60542adfb 2021-09-22 Wishart Lab View Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - Propane 40V, Negative-QTOF splash10-0006-9000000000-1f1ab371e2e60542adfb 2021-09-22 Wishart Lab View Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - Propane 10V, Positive-QTOF splash10-0002-9000000000-ff01f44ae4618d422315 2021-09-22 Wishart Lab View Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - Propane 20V, Positive-QTOF splash10-0005-9000000000-3b5027dbc659b48b2e24 2021-09-22 Wishart Lab View Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - Propane 40V, Positive-QTOF splash10-0006-9000000000-0199affa44d64de3f6e8 2021-09-22 Wishart Lab View Spectrum
NMR Spectra Spectrum Type Description Deposition Date Source View Predicted 1D NMR 1 H NMR Spectrum (1D, 100 MHz, D2 O, predicted)2021-09-30 Wishart Lab View Spectrum Predicted 1D NMR 13 C NMR Spectrum (1D, 100 MHz, D2 O, predicted)2021-09-30 Wishart Lab View Spectrum Predicted 1D NMR 1 H NMR Spectrum (1D, 1000 MHz, D2 O, predicted)2021-09-30 Wishart Lab View Spectrum Predicted 1D NMR 13 C NMR Spectrum (1D, 1000 MHz, D2 O, predicted)2021-09-30 Wishart Lab View Spectrum Predicted 1D NMR 1 H NMR Spectrum (1D, 200 MHz, D2 O, predicted)2021-09-30 Wishart Lab View Spectrum Predicted 1D NMR 13 C NMR Spectrum (1D, 200 MHz, D2 O, predicted)2021-09-30 Wishart Lab View Spectrum Predicted 1D NMR 1 H NMR Spectrum (1D, 300 MHz, D2 O, predicted)2021-09-30 Wishart Lab View Spectrum Predicted 1D NMR 13 C NMR Spectrum (1D, 300 MHz, D2 O, predicted)2021-09-30 Wishart Lab View Spectrum Predicted 1D NMR 1 H NMR Spectrum (1D, 400 MHz, D2 O, predicted)2021-09-30 Wishart Lab View Spectrum Predicted 1D NMR 13 C NMR Spectrum (1D, 400 MHz, D2 O, predicted)2021-09-30 Wishart Lab View Spectrum Predicted 1D NMR 1 H NMR Spectrum (1D, 500 MHz, D2 O, predicted)2021-09-30 Wishart Lab View Spectrum Predicted 1D NMR 13 C NMR Spectrum (1D, 500 MHz, D2 O, predicted)2021-09-30 Wishart Lab View Spectrum Predicted 1D NMR 1 H NMR Spectrum (1D, 600 MHz, D2 O, predicted)2021-09-30 Wishart Lab View Spectrum Predicted 1D NMR 13 C NMR Spectrum (1D, 600 MHz, D2 O, predicted)2021-09-30 Wishart Lab View Spectrum Predicted 1D NMR 1 H NMR Spectrum (1D, 700 MHz, D2 O, predicted)2021-09-30 Wishart Lab View Spectrum Predicted 1D NMR 13 C NMR Spectrum (1D, 700 MHz, D2 O, predicted)2021-09-30 Wishart Lab View Spectrum Predicted 1D NMR 1 H NMR Spectrum (1D, 800 MHz, D2 O, predicted)2021-09-30 Wishart Lab View Spectrum Predicted 1D NMR 13 C NMR Spectrum (1D, 800 MHz, D2 O, predicted)2021-09-30 Wishart Lab View Spectrum Predicted 1D NMR 1 H NMR Spectrum (1D, 900 MHz, D2 O, predicted)2021-09-30 Wishart Lab View Spectrum Predicted 1D NMR 13 C NMR Spectrum (1D, 900 MHz, D2 O, predicted)2021-09-30 Wishart Lab View Spectrum
General References 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 ] (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. . 
