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Showing metabocard for Allyl alcohol (HMDB0031652)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
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
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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

$$$$
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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
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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
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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 Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.0.96 minutes32390414
Predicted by Siyang on May 30, 20229.1279 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.47 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid137.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1095.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid367.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid122.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid269.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid89.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid278.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid377.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)170.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid679.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid182.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid846.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid242.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid299.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate561.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA303.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water142.8 seconds40023050

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
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.. .