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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:44:18 UTC
Update Date2023-02-21 17:20:58 UTC
HMDB IDHMDB0031604
Secondary Accession Numbers
  • HMDB31604
Metabolite Identification
Common Name(E)-2-Penten-1-ol
Description(E)-2-Penten-1-ol, also known as cis-pent-2-en-1-ol or 2-(Z)-pentenol, 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, (e)-2-penten-1-ol is considered to be a fatty alcohol (E)-2-Penten-1-ol is a green tasting compound (E)-2-Penten-1-ol has been detected, but not quantified in, asparagus (Asparagus officinalis) and broccolis (Brassica oleracea var. italica). This could make (e)-2-penten-1-ol a potential biomarker for the consumption of these foods (E)-2-Penten-1-ol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on (E)-2-Penten-1-ol.
Structure
Data?1677000058
Synonyms
ValueSource
(2Z)-2-Penten-1-olChEBI
(2Z)-Penten-1-olChEBI
(Z)-2-PentenolChEBI
(Z)-Pent-2-en-1-olChEBI
2-(Z)-PentenolChEBI
cis-2-Penten-1-olChEBI
cis-2-PentenolChEBI
cis-Pent-2-en-1-olChEBI
cis-Pent-2-ene-1-olChEBI
(e)-2-PentenolHMDB
2-(e)-Penten-1-olHMDB
2-Penten-1-olHMDB
Pent-2(e)-enolHMDB
trans-2-PentenolHMDB
Chemical FormulaC5H10O
Average Molecular Weight86.1323
Monoisotopic Molecular Weight86.073164942
IUPAC Name(2Z)-pent-2-en-1-ol
Traditional Name(2Z)-pent-2-en-1-ol
CAS Registry Number1576-96-1
SMILES
CC\C=C/CO
InChI Identifier
InChI=1S/C5H10O/c1-2-3-4-5-6/h3-4,6H,2,5H2,1H3/b4-3-
InChI KeyBTSIZIIPFNVMHF-ARJAWSKDSA-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).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentPrimary alcohols
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point138.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility45720 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.146 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility54.8 g/LALOGPS
logP1.2ALOGPS
logP1.04ChemAxon
logS-0.2ALOGPS
pKa (Strongest Acidic)16.08ChemAxon
pKa (Strongest Basic)-2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity27.7 m³·mol⁻¹ChemAxon
Polarizability10.32 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
DarkChem[M+H]+118.4331661259
DarkChem[M-H]-112.78631661259
DeepCCS[M+H]+123.60430932474
DeepCCS[M-H]-121.70930932474
DeepCCS[M-2H]-156.97230932474
DeepCCS[M+Na]+131.40730932474
AllCCS[M+H]+122.232859911
AllCCS[M+H-H2O]+117.732859911
AllCCS[M+NH4]+126.432859911
AllCCS[M+Na]+127.732859911
AllCCS[M-H]-130.432859911
AllCCS[M+Na-2H]-135.032859911
AllCCS[M+HCOO]-140.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(E)-2-Penten-1-olCC\C=C/CO1254.5Standard polar33892256
(E)-2-Penten-1-olCC\C=C/CO744.8Standard non polar33892256
(E)-2-Penten-1-olCC\C=C/CO768.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(E)-2-Penten-1-ol,1TMS,isomer #1CC/C=C\CO[Si](C)(C)C912.4Semi standard non polar33892256
(E)-2-Penten-1-ol,1TBDMS,isomer #1CC/C=C\CO[Si](C)(C)C(C)(C)C1125.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (E)-2-Penten-1-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-05p6-9000000000-5b218a84529fbf7dacfa2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-2-Penten-1-ol GC-MS (1 TMS) - 70eV, Positivesplash10-009f-9200000000-160ff6a33ce26c5ea9f62017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-2-Penten-1-ol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4l-9000000000-da18eb4df2db7b17d2252015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Penten-1-ol 10V, Positive-QTOFsplash10-014r-9000000000-88e1035be9943615bd742016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Penten-1-ol 20V, Positive-QTOFsplash10-014i-9000000000-e1f572b289c4afa7f2832016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Penten-1-ol 40V, Positive-QTOFsplash10-00kf-9000000000-da772ca175cc5e99fd582016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Penten-1-ol 10V, Negative-QTOFsplash10-000i-9000000000-fbd987c498d4e8187ae62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Penten-1-ol 20V, Negative-QTOFsplash10-000i-9000000000-71c8df2b33331cefeca52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Penten-1-ol 40V, Negative-QTOFsplash10-00kf-9000000000-3da067dc653af6802c492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Penten-1-ol 10V, Positive-QTOFsplash10-014l-9000000000-c3943f4e1b8d700171892021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Penten-1-ol 20V, Positive-QTOFsplash10-0006-9000000000-9263d08b895fefaaa0312021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Penten-1-ol 40V, Positive-QTOFsplash10-000f-9000000000-b7f94f42ecb6ec2346442021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Penten-1-ol 10V, Negative-QTOFsplash10-000i-9000000000-2091e44a102d8284a8132021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Penten-1-ol 20V, Negative-QTOFsplash10-000i-9000000000-a2aa68487a473e43ed652021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Penten-1-ol 40V, Negative-QTOFsplash10-0pvi-9000000000-499ee9d64becce66f8f22021-09-24Wishart 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

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection
details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008237
KNApSAcK IDC00055766
Chemspider ID4517028
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5364919
PDB IDNot Available
ChEBI ID145352
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1002171
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .