Hmdb loader

Showing metabocard for Pentane (HMDB0029603)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:31:24 UTC
Update Date2022-03-07 02:52:13 UTC
HMDB IDHMDB0029603
Secondary Accession Numbers
  • HMDB29603
Metabolite Identification
Common NamePentane
DescriptionPentane, also known as CH3-[CH2]3-CH3 or R-601, 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. Thus, pentane is considered to be a hydrocarbon lipid molecule. Gastric lavage, emesis, and the administration of activated charcoal should be avoided, as vomiting increases the risk of aspiration. Pentane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Pentane is an alkane tasting compound. Pentane is found, on average, in the highest concentration within kohlrabis. Pentane has also been detected, but not quantified, in a few different foods, such as alcoholic beverages, celery stalks, and soy beans. This could make pentane a potential biomarker for the consumption of these foods. Pentane is a potentially toxic compound. The main metabolite is 2-pentanol, followed by 3-pentanol, and 2-pentanone. It affects the peripheral nervous system through demyelinization and axonal degeneration. Pentane is a central nervous system depressant and can cause anorexia, euphoria, dizziness, headache, depression, confusion, inability to concentrate, anoxia, narcosis, and loss of consciousness and coma at high concentrations. Ingestion may cause pulmonary toxicity due to pentane aspiration, including chemical pneumonitis, acute lung injury, and hemorrhage. Pentane is absorbed following inhalation and ingestion, and to a small extent from dermal exposure.
Structure
Data?1582753440
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029603 (Pentane)

  Mrv1652305052017392D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029603 (Pentane)

HMDB0029603
     RDKit          3D
Pentane
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.2996    0.4840    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783    0.4077   -0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566   -0.6421    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672   -0.8450   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1108    0.3901    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634   -0.2419   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542    1.5355   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.2747    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019    0.0811   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060    1.3858   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905   -1.6016    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098   -0.4304    1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055   -1.6062    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567   -1.2435   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    1.1172   -0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1745    0.0718   -0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318    0.8626    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
M  END
Download

3D SDF for HMDB0029603 (Pentane)

  Mrv1652305052017392D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029603

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3

> <INCHI_KEY>
OFBQJSOFQDEBGM-UHFFFAOYSA-N

> <FORMULA>
C5H12

> <MOLECULAR_WEIGHT>
72.1488

> <EXACT_MASS>
72.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
10.266676947682711

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentane

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
2.686569227666667

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
24.8072

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0029603 (Pentane)

HMDB0029603
     RDKit          3D
Pentane
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.2996    0.4840    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783    0.4077   -0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566   -0.6421    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672   -0.8450   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1108    0.3901    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634   -0.2419   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542    1.5355   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.2747    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019    0.0811   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060    1.3858   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905   -1.6016    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098   -0.4304    1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055   -1.6062    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567   -1.2435   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    1.1172   -0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1745    0.0718   -0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318    0.8626    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
M  END
Download

PDB for HMDB0029603 (Pentane)

HEADER    PROTEIN                                 05-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-MAY-20         0                                  
HETATM    1  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
Download

3D PDB for HMDB0029603 (Pentane)

COMPND    HMDB0029603
HETATM    1  C1  UNL     1       2.300   0.484   0.109  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.878   0.408  -0.457  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.157  -0.642   0.342  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.267  -0.845  -0.088  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.111   0.390   0.031  1.00  0.00           C  
HETATM    6  H1  UNL     1       2.963  -0.242  -0.400  1.00  0.00           H  
HETATM    7  H2  UNL     1       2.654   1.535  -0.036  1.00  0.00           H  
HETATM    8  H3  UNL     1       2.328   0.275   1.177  1.00  0.00           H  
HETATM    9  H4  UNL     1       1.002   0.081  -1.510  1.00  0.00           H  
HETATM   10  H5  UNL     1       0.406   1.386  -0.460  1.00  0.00           H  
HETATM   11  H6  UNL     1       0.690  -1.602   0.178  1.00  0.00           H  
HETATM   12  H7  UNL     1       0.210  -0.430   1.429  1.00  0.00           H  
HETATM   13  H8  UNL     1      -1.705  -1.606   0.599  1.00  0.00           H  
HETATM   14  H9  UNL     1      -1.357  -1.243  -1.100  1.00  0.00           H  
HETATM   15  H10 UNL     1      -1.942   1.117  -0.789  1.00  0.00           H  
HETATM   16  H11 UNL     1      -3.174   0.072  -0.065  1.00  0.00           H  
HETATM   17  H12 UNL     1      -2.032   0.863   1.039  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    9   10
CONECT    3    4   11   12
CONECT    4    5   13   14
CONECT    5   15   16   17
END
Download

SMILES for HMDB0029603 (Pentane)

CCCCC
Download

INCHI for HMDB0029603 (Pentane)

InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
CH3-[CH2]3-CH3ChEBI
N-PentaneChEBI
PentanChEBI
R-601ChEBI
PentaneMeSH
Chemical FormulaC5H12
Average Molecular Weight72.1488
Monoisotopic Molecular Weight72.093900384
IUPAC Namepentane
Traditional Namepentane
CAS Registry Number109-66-0
SMILES
CCCCC
InChI Identifier
InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3
InChI KeyOFBQJSOFQDEBGM-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 effect
Health effectOrganoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Environmental roleIndustrial applicationBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-129 °CNot Available
Boiling Point36.00 to 37.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.038 mg/mL at 25 °CNot Available
LogP3.39Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Breath
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedAcute asthma details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothCrohns disease details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothUlcerative colitis details
Associated Disorders and Diseases
Disease References
Asthma
  1. Olopade CO, Zakkar M, Swedler WI, Rubinstein I: Exhaled pentane levels in acute asthma. Chest. 1997 Apr;111(4):862-5. doi: 10.1378/chest.111.4.862. [PubMed:9106561 ]
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Crohn's disease
  1. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Ulcerative colitis
  1. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000768
KNApSAcK IDC00053664
Chemspider ID7712
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPentane
METLIN IDNot Available
PubChem Compound8003
PDB IDLNK
ChEBI ID37830
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1272811
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Sobotka PA, Brottman MD, Weitz Z, Birnbaum AJ, Skosey JL, Zarling EJ: Elevated breath pentane in heart failure reduced by free radical scavenger. Free Radic Biol Med. 1993 Jun;14(6):643-7. [PubMed:8325536 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .