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Showing metabocard for Allyl alcohol (HMDB0031652)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:44:39 UTC
Update Date2023-02-21 17:21:07 UTC
HMDB IDHMDB0031652
Secondary Accession Numbers
  • HMDB31652
Metabolite Identification
Common NameAllyl alcohol
DescriptionAllyl alcohol, also known as 2-propen-1-ol or vinyl carbinol, 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). Allyl alcohol exists in all living organisms, ranging from bacteria to humans. Allyl alcohol is a mustard and pungent tasting compound. Allyl alcohol is found, on average, in the highest concentration within soft-necked garlics (Allium sativum L. var. sativum). Allyl alcohol has also been detected, but not quantified in, several different foods, such as sourdough, spelts (Triticum spelta), pummelos (Citrus maxima), mustard spinaches (Brassica perviridis), and breakfast cereal. This could make allyl alcohol a potential biomarker for the consumption of these foods. Allyl alcohol 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 very few articles have been published on Allyl alcohol.
Structure
Data?1677000067
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031652 (Allyl alcohol)


  Mrv0541 05061306032D          

  4  3  0  0  0  0            999 V2000
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
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3D MOL for HMDB0031652 (Allyl alcohol)

HMDB0031652
     RDKit          3D
Allyl alcohol
 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.2677    0.5170    0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245    0.4892    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740   -0.6672   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -0.3653   -1.5829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5945    1.3832    1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748   -0.2783    0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    1.3113    0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -1.0575    0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3174   -1.4322   -0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7615    0.0998   -1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
M  END
Download

3D SDF for HMDB0031652 (Allyl alcohol)


  Mrv0541 05061306032D          

  4  3  0  0  0  0            999 V2000
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031652

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2

> <INCHI_KEY>
XXROGKLTLUQVRX-UHFFFAOYSA-N

> <FORMULA>
C3H6O

> <MOLECULAR_WEIGHT>
58.0791

> <EXACT_MASS>
58.041864814

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
6.389915869206211

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
prop-2-en-1-ol

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
0.21267275466666663

> <ALOGPS_LOGS>
0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.164537799036992

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2894311667012195

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
17.424

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allyl alcohol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031652 (Allyl alcohol)

HMDB0031652
     RDKit          3D
Allyl alcohol
 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.2677    0.5170    0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245    0.4892    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740   -0.6672   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -0.3653   -1.5829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5945    1.3832    1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748   -0.2783    0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    1.3113    0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -1.0575    0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3174   -1.4322   -0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7615    0.0998   -1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
M  END
Download

PDB for HMDB0031652 (Allyl alcohol)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0031652 (Allyl alcohol)

COMPND    HMDB0031652
HETATM    1  C1  UNL     1      -1.268   0.517   0.889  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.025   0.489   0.441  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.474  -0.667  -0.303  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.900  -0.365  -1.583  1.00  0.00           O  
HETATM    5  H1  UNL     1      -1.595   1.383   1.429  1.00  0.00           H  
HETATM    6  H2  UNL     1      -1.975  -0.278   0.744  1.00  0.00           H  
HETATM    7  H3  UNL     1       0.666   1.311   0.605  1.00  0.00           H  
HETATM    8  H4  UNL     1       1.377  -1.058   0.248  1.00  0.00           H  
HETATM    9  H5  UNL     1      -0.317  -1.432  -0.334  1.00  0.00           H  
HETATM   10  H6  UNL     1       1.762   0.100  -1.596  1.00  0.00           H  
CONECT    1    2    2    5    6
CONECT    2    3    7
CONECT    3    4    8    9
CONECT    4   10
END
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SMILES for HMDB0031652 (Allyl alcohol)

OCC=C
Download

INCHI for HMDB0031652 (Allyl alcohol)

InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Propen-1-olChEBI
2-PropenolChEBI
2-Propenyl alcoholChEBI
3-HydroxypropeneChEBI
Vinyl carbinolChEBI
VinylcarbinolChEBI
Allylic alcoholMeSH
1-Propen-3-olMeSH
Chemical FormulaC3H6O
Average Molecular Weight58.0791
Monoisotopic Molecular Weight58.041864814
IUPAC Nameprop-2-en-1-ol
Traditional Nameallyl alcohol
CAS Registry Number107-18-6
SMILES
OCC=C
InChI Identifier
InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2
InChI KeyXXROGKLTLUQVRX-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).
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
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Industrial applicationBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-129 °CNot Available
Boiling Point97.00 to 98.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1000 mg/mL at 20 °CNot Available
LogP0.17Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility210 g/LALOGPS
logP-0.03ALOGPS
logP0.21ChemAxon
logS0.56ALOGPS
pKa (Strongest Acidic)16.16ChemAxon
pKa (Strongest Basic)-2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity17.42 m³·mol⁻¹ChemAxon
Polarizability6.39 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
DeepCCS[M+H]+118.8730932474
DeepCCS[M-H]-117.01130932474
DeepCCS[M-2H]-152.35330932474
DeepCCS[M+Na]+126.37730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Allyl alcoholOCC=C1037.4Standard polar33892256
Allyl alcoholOCC=C518.8Standard non polar33892256
Allyl alcoholOCC=C514.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Allyl alcohol,1TMS,isomer #1C=CCO[Si](C)(C)C707.4Semi standard non polar33892256
Allyl alcohol,1TBDMS,isomer #1C=CCO[Si](C)(C)C(C)(C)C919.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Allyl alcohol EI-B (Non-derivatized)splash10-0a7i-9000000000-dace94bd535c06f6ec982017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Allyl alcohol EI-B (Non-derivatized)splash10-0a6r-9000000000-50896c7e8c3df69a58ba2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Allyl alcohol EI-B (Non-derivatized)splash10-0a6r-9000000000-cdac996ba92e437d24902017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Allyl alcohol EI-B (Non-derivatized)splash10-0a4i-9000000000-4d05af9aa9115ca820bc2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Allyl alcohol EI-B (Non-derivatized)splash10-0a7i-9000000000-dace94bd535c06f6ec982018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Allyl alcohol EI-B (Non-derivatized)splash10-0a6r-9000000000-50896c7e8c3df69a58ba2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Allyl alcohol EI-B (Non-derivatized)splash10-0a6r-9000000000-cdac996ba92e437d24902018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Allyl alcohol EI-B (Non-derivatized)splash10-0a4i-9000000000-4d05af9aa9115ca820bc2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allyl alcohol GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9000000000-caa5e12d8d5b9ab869232017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allyl alcohol GC-MS (1 TMS) - 70eV, Positivesplash10-010c-9100000000-ecbfcc5a916a8428e9062017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allyl alcohol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allyl alcohol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl alcohol 10V, Positive-QTOFsplash10-052f-9000000000-d33afd9dd5fc6b1fe0f52015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl alcohol 20V, Positive-QTOFsplash10-0006-9000000000-eb35f930c93caf54828a2015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl alcohol 40V, Positive-QTOFsplash10-0006-9000000000-f58ecf2a4824052ae6702015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl alcohol 10V, Negative-QTOFsplash10-0a4i-9000000000-f3d29465922c7f74b18d2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl alcohol 20V, Negative-QTOFsplash10-0a4i-9000000000-e8a39758d1ee3b0b04b02015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl alcohol 40V, Negative-QTOFsplash10-000i-9000000000-5b60b5977efc6f678ee02015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl alcohol 10V, Negative-QTOFsplash10-0a4i-9000000000-6e3379842f4da69e8e2b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl alcohol 20V, Negative-QTOFsplash10-0a4i-9000000000-6e3379842f4da69e8e2b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl alcohol 40V, Negative-QTOFsplash10-052r-9000000000-0d2051de66c31cfe38ba2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl alcohol 10V, Positive-QTOFsplash10-0006-9000000000-5a0f73206eec5978645d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl alcohol 20V, Positive-QTOFsplash10-0006-9000000000-5a0f73206eec5978645d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl alcohol 40V, Positive-QTOFsplash10-0006-9000000000-63bc8cdc1323a90f3d5c2021-09-22Wishart 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+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
  • Breath
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothAsthma details
Associated Disorders and Diseases
Disease References
Asthma
  1. van de Kant KD, van Berkel JJ, Jobsis Q, Lima Passos V, Klaassen EM, van der Sande L, van Schayck OC, de Jongste JC, van Schooten FJ, Derks E, Dompeling E, Dallinga JW: Exhaled breath profiling in diagnosing wheezy preschool children. Eur Respir J. 2013 Jan;41(1):183-8. doi: 10.1183/09031936.00122411. [PubMed:23277518 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008312
KNApSAcK IDC00054002
Chemspider ID13872989
KEGG Compound IDC02001
BioCyc IDALLYL-ALCOHOL
BiGG IDNot Available
Wikipedia LinkAllyl_alcohol
METLIN IDNot Available
PubChem Compound7858
PDB IDNot Available
ChEBI ID16605
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1038671
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .