You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.

Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (35) Show 35 proteins XML

enzymes (35) Show 35 proteins

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2009-07-25 00:12:04 UTC

Update Date

2023-02-21 17:17:53 UTC

HMDB ID

HMDB0013036

Secondary Accession Numbers

HMDB13036

Metabolite Identification

Common Name

1-Pentanol

Description

1-Pentanol, also known as butylcarbinol or 1-pentyl alcohol, belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). Thus, 1-pentanol is considered to be a fatty alcohol lipid molecule. 1-Pentanol is an organic compound with the formula C5H12O. 1-Pentanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. All eight isomers of 1-Pentanol are known:; It is a colourless liquid of density 0.8247 g/cm3 (0 oC), boiling at 131.6 oC, slightly soluble in water, easily soluble in organic solvents. 1-Pentanol exists in all eukaryotes, ranging from yeast to humans. 1-Pentanol is a sweet, balsamic, and fusel tasting compound. 1-Pentanol can be found in a few different foods, such as black walnuts, common thymes, and tea and in a lower concentration in safflowers, highbush blueberries, and kohlrabis. 1-Pentanol has also been detected, but not quantified, in several different foods, such as corns, garden tomato (var.), allspices, cherry tomato, and evergreen blackberries. It possesses a characteristic strong smell and a sharp burning taste. The other amyl alcohols may be obtained synthetically. It is a solid that melts at 48 to 50 °C and boils at 112.3 °C. On passing its vapour through a red-hot tube, it decomposes with production of acetylene, ethylene, propylene, and other compounds. Of these, tertiary 1-Pentanol has been the most difficult to obtain, its synthesis having first been reported in 1891, by L. Tissier (Comptes Rendus, 1891, 112, p. 1065) by the reduction of a mixture of trimethyl acetic acid and trimethylacetyl chloride with sodium amalgam. It is oxidized by chromic acid to isovaleraldehyde, and it forms crystalline addition compounds with calcium chloride and tin(IV) chloride. When pure, it is nontoxic, while the impure product is toxic.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-Pentol	ChEBI
1-Pentyl alcohol	ChEBI
Alcool amylique	ChEBI
Amyl alcohol, normal	ChEBI
Amylalkohol	ChEBI
Amylol	ChEBI
Butylcarbinol	ChEBI
N-Amyl alcohol	ChEBI
N-Amylalkohol	ChEBI
N-Butylcarbinol	ChEBI
N-C5H11OH	ChEBI
N-Pentan-1-ol	ChEBI
N-Pentyl alcohol	ChEBI
Pentanol-1	ChEBI
Pentyl alcohol	ChEBI
Pentylalkohol	ChEBI
Primary amyl alcohol	ChEBI
N-Pentanol	MeSH
N-Pentanol, 1-(13)C-labeled CPD	MeSH
N-Pentanol, aluminum salt	MeSH
N-Pentanol, barium salt	MeSH
N-Pentanol, calcium salt	MeSH
N-Pentanol, magnesium salt	MeSH
N-Pentanol, potassium salt	MeSH
N-Pentanol, sodium salt	MeSH
N-Pentanol, titanium (4+) salt	MeSH
Amyl alcohol	HMDB
Amyl alcohol (natural)	HMDB
Amyl alcohol normal	HMDB
Butyl carbinol	HMDB
C5 Alcohol	HMDB
N-Pentyl-alcohol	HMDB
Pentan-1-ol	HMDB
Pentanol	HMDB
Pentanols	HMDB
Pentasol	HMDB
Pentyl-alcohol	HMDB
Petan-1-ol	HMDB
Primary-N-amyl alcohol	HMDB
1-Pentanol	ChEBI

Chemical Formula

C₅H₁₂O

Average Molecular Weight

88.1482

Monoisotopic Molecular Weight

88.088815006

IUPAC Name

pentan-1-ol

Traditional Name

amyl alcohol

CAS Registry Number

71-41-0

SMILES

CCCCCO

InChI Identifier

InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3

InChI Key

AMQJEAYHLZJPGS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Primary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Hydrocarbon derivative
Primary alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

primary alcohol (CHEBI:44884 )
alkyl alcohol (CHEBI:44884 )
Fatty alcohols (LMFA05000112 )
a small molecule (PENTANOL )

Ontology

Sweet

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Saliva (HMDB: HMDB0013036)

Excreta

Biofluid or Excreta

Feces (HMDB: HMDB0013036)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0013036)

Source

Endogenous

Endogenous (HMDB: HMDB0013036)

Plant

Exogenous

Food

Food (HMDB: HMDB0013036)

Animal origin

Poultry

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Beverage

Fermented beverage

Beer (FooDB: FOOD00268)
Red wine (FooDB: FOOD00911)

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Fruit

Pome

Apple (FooDB: FOOD00105)
Pear (FooDB: FOOD00152)

Berry

Tropical fruit

Pineapple (FooDB: FOOD00012)
Prickly pear (FooDB: FOOD00440)

Drupe

Sweet cherry (FooDB: FOOD00145)

Vegetable

Shoot vegetable

Asparagus (FooDB: FOOD00021)

Root vegetable

Kohlrabi (FooDB: FOOD00033)

Tuber

Potato (FooDB: FOOD00175)

Fruit vegetable

Garden tomato (FooDB: FOOD00171)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. frutescens) (FooDB: FOOD00428)

Pulse

Bean

Mung bean (FooDB: FOOD00200)

Soy

Soy bean (FooDB: FOOD00085)

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)

Flat bread

Tortilla (FooDB: FOOD00709)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Herb and spice

Oilseed crop

Safflower (FooDB: FOOD00042)

Spice

Allspice (FooDB: FOOD00287)

Herb

Herbs and Spices (FooDB: FOOD00866)

Tea

Gourd

Watermelon (FooDB: FOOD00052)

Nut

Black walnut (FooDB: FOOD00093)

Snack

Tortilla chip (FooDB: FOOD00721)

Dish

Tex-mex cuisine

Taco (FooDB: FOOD00708)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Synthetic

Personal care products

Perfume (HMDB: HMDB0013036)

Process

Not Available

Role

Industrial application

Opioid analgesic (HMDB: HMDB0013036)

Food and nutrition

Food additive

Flavoring agent

Flavor (HMDB: HMDB0013036)

Biological role

Central nervous system toxic (HMDB: HMDB0013036)
Irritant (HMDB: HMDB0013036)
Nephrotoxic (HMDB: HMDB0013036)
Pulmonotoxic (HMDB: HMDB0013036)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-78.9 °C	Not Available
Boiling Point	136.00 to 138.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	22 mg/mL at 25 °C	Not Available
LogP	1.51	SANGSTER (1994)

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	37.2 g/L	ALOGPS
logP	1.47	ALOGPS
logP	1.25	ChemAxon
logS	-0.37	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	26.74 m³·mol⁻¹	ChemAxon
Polarizability	11.23 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	117.72	31661259
DarkChem	[M-H]-	113.423	31661259
DeepCCS	[M+H]+	126.414	30932474
DeepCCS	[M-H]-	124.518	30932474
DeepCCS	[M-2H]-	160.172	30932474
DeepCCS	[M+Na]+	134.69	30932474
AllCCS	[M+H]+	123.0	32859911
AllCCS	[M+H-H2O]+	118.6	32859911
AllCCS	[M+NH4]+	127.1	32859911
AllCCS	[M+Na]+	128.3	32859911
AllCCS	[M-H]-	130.9	32859911
AllCCS	[M+Na-2H]-	135.5	32859911
AllCCS	[M+HCOO]-	140.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Pentanol	CCCCCO	1210.5	Standard polar	33892256
1-Pentanol	CCCCCO	750.5	Standard non polar	33892256
1-Pentanol	CCCCCO	764.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Pentanol,1TMS,isomer #1	CCCCCO[Si](C)(C)C	891.3	Semi standard non polar	33892256
1-Pentanol,1TBDMS,isomer #1	CCCCCO[Si](C)(C)C(C)(C)C	1099.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 1-Pentanol EI-B (Non-derivatized)	splash10-052f-9000000000-5244661275aa6b95b9a0	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-Pentanol EI-B (Non-derivatized)	splash10-052f-9000000000-a8f61d2d09e6d85a0da6	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-Pentanol EI-B (Non-derivatized)	splash10-052f-9000000000-26fa66c5f2883093c25e	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-Pentanol EI-B (Non-derivatized)	splash10-0006-9000000000-86ba80dfb4a247abdead	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-Pentanol EI-B (Non-derivatized)	splash10-052f-9000000000-5244661275aa6b95b9a0	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-Pentanol EI-B (Non-derivatized)	splash10-052f-9000000000-a8f61d2d09e6d85a0da6	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-Pentanol EI-B (Non-derivatized)	splash10-052f-9000000000-26fa66c5f2883093c25e	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-Pentanol EI-B (Non-derivatized)	splash10-0006-9000000000-86ba80dfb4a247abdead	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Pentanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6u-9000000000-e8d9380a14b5b0b3b4a9	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Pentanol GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9200000000-4c1b7248f90571b974e4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Pentanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-052f-9000000000-c25069a0af8dacf4d39d	2015-03-01	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 - 1-Pentanol 10V, Positive-QTOF	splash10-00dr-9000000000-d22868bc6f5389bbac24	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pentanol 20V, Positive-QTOF	splash10-00di-9000000000-89f22f7ad4cabb8583c7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pentanol 40V, Positive-QTOF	splash10-0596-9000000000-9e10eda056754554eb68	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pentanol 10V, Negative-QTOF	splash10-000i-9000000000-8843f2a5c4b4e08e336b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pentanol 20V, Negative-QTOF	splash10-000i-9000000000-96da06aaf672d71e1afa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pentanol 40V, Negative-QTOF	splash10-05mo-9000000000-cd983bb43429b412ca51	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pentanol 10V, Positive-QTOF	splash10-006x-9000000000-d8f4a9d417c875b7804b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pentanol 20V, Positive-QTOF	splash10-0006-9000000000-c082770349cef99b1c3a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pentanol 40V, Positive-QTOF	splash10-0006-9000000000-41140faafe096971edc4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pentanol 10V, Negative-QTOF	splash10-000i-9000000000-dd8f1f11d4928285c04e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pentanol 20V, Negative-QTOF	splash10-000i-9000000000-67b78684fcf018bcef70	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pentanol 40V, Negative-QTOF	splash10-052f-9000000000-239572d6401270d7a134	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces
Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	17314143	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24922509	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	23454028	details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Normal	24130822	details
Feces	Detected but not Quantified	Not Quantified	Newborn (0-30 days old)	Both	Normal	21386183	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	19167006	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Campylobacter jejuni infection	17314143	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Clostridium difficile infection	17314143	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Ulcerative Colitis	17314143	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Immunoglobulin A nephropathy (IgAN) non progressor	24922509	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Immunoglobulin A nephropathy (IgAN) progressor	24922509	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Nonalcoholic fatty liver disease (NAFLD)	23454028	details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Autism	24130822	details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Pervasive Developmental Disorder Not Otherwise Specified	24130822	details

Associated Disorders and Diseases

Disease References

Ulcerative colitis
Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
Nonalcoholic fatty liver disease
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 ]
Autism
De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]

Associated OMIM IDs

209850 (Autism)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

1-Pentanol

METLIN ID

Not Available

PubChem Compound

6276

PDB ID

PE9

ChEBI ID

44884

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1003191

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Not Available

Only showing the first 10 proteins. There are 35 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Serum paraoxonase/lactonase 3

General function:: Involved in arylesterase activity
Specific function:: Has low activity towards the organophosphate paraxon and aromatic carboxylic acid esters. Rapidly hydrolyzes lactones such as statin prodrugs (e.g. lovastatin). Hydrolyzes aromatic lactones and 5- or 6-member ring lactones with aliphatic substituents but not simple lactones or those with polar substituents.
Gene Name:: PON3
Uniprot ID:: Q15166
Molecular weight:: 39607.185

Enzyme Details

2. Serum paraoxonase/arylesterase 1

General function:: Involved in arylesterase activity
Specific function:: Hydrolyzes the toxic metabolites of a variety of organophosphorus insecticides. Capable of hydrolyzing a broad spectrum of organophosphate substrates and lactones, and a number of aromatic carboxylic acid esters. Mediates an enzymatic protection of low density lipoproteins against oxidative modification and the consequent series of events leading to atheroma formation.
Gene Name:: PON1
Uniprot ID:: P27169
Molecular weight:: 39730.99

Enzyme Details

3. Serum paraoxonase/arylesterase 2

General function:: Involved in arylesterase activity
Specific function:: Capable of hydrolyzing lactones and a number of aromatic carboxylic acid esters. Has antioxidant activity. Is not associated with high density lipoprotein. Prevents LDL lipid peroxidation, reverses the oxidation of mildly oxidized LDL, and inhibits the ability of MM-LDL to induce monocyte chemotaxis.
Gene Name:: PON2
Uniprot ID:: Q15165
Molecular weight:: 39380.535

Enzyme Details

4. Intestinal-type alkaline phosphatase

General function:: Involved in catalytic activity
Specific function:: Not Available
Gene Name:: ALPI
Uniprot ID:: P09923
Molecular weight:: 56811.695

Enzyme Details

5. Lysosomal acid phosphatase

General function:: Involved in acid phosphatase activity
Specific function:: Not Available
Gene Name:: ACP2
Uniprot ID:: P11117
Molecular weight:: 48343.92

Enzyme Details

6. Alkaline phosphatase, tissue-nonspecific isozyme

General function:: Involved in catalytic activity
Specific function:: This isozyme may play a role in skeletal mineralization.
Gene Name:: ALPL
Uniprot ID:: P05186
Molecular weight:: 57304.435

Enzyme Details

7. Tartrate-resistant acid phosphatase type 5

General function:: Involved in hydrolase activity
Specific function:: Involved in osteopontin/bone sialoprotein dephosphorylation. Its expression seems to increase in certain pathological states such as Gaucher and Hodgkin diseases, the hairy cell, the B-cell, and the T-cell leukemias.
Gene Name:: ACP5
Uniprot ID:: P13686
Molecular weight:: 36598.47

Enzyme Details

8. Alkaline phosphatase, placental-like

General function:: Involved in catalytic activity
Specific function:: Not Available
Gene Name:: ALPPL2
Uniprot ID:: P10696
Molecular weight:: 57376.515

Enzyme Details

9. Aldehyde dehydrogenase X, mitochondrial

General function:: Involved in oxidoreductase activity
Specific function:: ALDHs play a major role in the detoxification of alcohol-derived acetaldehyde. They are involved in the metabolism of corticosteroids, biogenic amines, neurotransmitters, and lipid peroxidation.
Gene Name:: ALDH1B1
Uniprot ID:: P30837
Molecular weight:: 57248.96

Enzyme Details

10. Sulfotransferase family cytosolic 2B member 1

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:: SULT2B1
Uniprot ID:: O00204
Molecular weight:: 39598.595

Only showing the first 10 proteins. There are 35 proteins in total.

Show all enzymes and transporters

Showing metabocard for 1-Pentanol (HMDB0013036)

MOL for HMDB0013036 (1-Pentanol)

3D MOL for HMDB0013036 (1-Pentanol)

3D SDF for HMDB0013036 (1-Pentanol)

3D-SDF for HMDB0013036 (1-Pentanol)

PDB for HMDB0013036 (1-Pentanol)

3D PDB for HMDB0013036 (1-Pentanol)

SMILES for HMDB0013036 (1-Pentanol)

INCHI for HMDB0013036 (1-Pentanol)

Structure for HMDB0013036 (1-Pentanol)

3D Structure for HMDB0013036 (1-Pentanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes