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Showing metabocard for 2-Methyl-2-buten-1-ol (HMDB0034465)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:18:30 UTC
Update Date2023-02-21 17:24:17 UTC
HMDB IDHMDB0034465
Secondary Accession Numbers
  • HMDB34465
Metabolite Identification
Common Name2-Methyl-2-buten-1-ol
Description2-Methyl-2-buten-1-ol 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). 2-Methyl-2-buten-1-ol is a green and oily tasting compound. 2-Methyl-2-buten-1-ol has been detected, but not quantified in, several different foods, such as sweet cherries (Prunus avium), fruits, prickly pears (Opuntia), herbs and spices, and blackberries (Rubus). This could make 2-methyl-2-buten-1-ol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methyl-2-buten-1-ol.
Structure
Data?1677000257
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034465 (2-Methyl-2-buten-1-ol)


  Mrv0541 05061307502D          

  6  5  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    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
   -0.4125   -0.7145    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
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034465 (2-Methyl-2-buten-1-ol)

HMDB0034465
     RDKit          3D
2-Methyl-2-buten-1-ol
 16 15  0  0  0  0  0  0  0  0999 V2000
    1.9725   -0.5515    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5453   -0.8186    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210    0.1316   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1310    1.5531   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394   -0.1177   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016   -1.5013   -0.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -0.1023    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533   -1.4939    0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    0.1504   -0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2103   -1.8455    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7278    1.7672   -0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369    1.6111    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431    2.2340    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225    0.3742    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875    0.3611   -1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3509   -1.7519    0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  4 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
M  END
Download

3D SDF for HMDB0034465 (2-Methyl-2-buten-1-ol)


  Mrv0541 05061307502D          

  6  5  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    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
   -0.4125   -0.7145    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
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034465

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C(/C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O/c1-3-5(2)4-6/h3,6H,4H2,1-2H3/b5-3+

> <INCHI_KEY>
NEJDKFPXHQRVMV-HWKANZROSA-N

> <FORMULA>
C5H10O

> <MOLECULAR_WEIGHT>
86.1323

> <EXACT_MASS>
86.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.318066363773944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-methylbut-2-en-1-ol

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
0.8426690210000004

> <ALOGPS_LOGS>
0.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.745184952046802

> <JCHEM_PKA_STRONGEST_BASIC>
-2.035456101974728

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
27.379499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-methylbut-2-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034465 (2-Methyl-2-buten-1-ol)

HMDB0034465
     RDKit          3D
2-Methyl-2-buten-1-ol
 16 15  0  0  0  0  0  0  0  0999 V2000
    1.9725   -0.5515    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5453   -0.8186    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210    0.1316   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1310    1.5531   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394   -0.1177   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016   -1.5013   -0.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -0.1023    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533   -1.4939    0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    0.1504   -0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2103   -1.8455    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7278    1.7672   -0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369    1.6111    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431    2.2340    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225    0.3742    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875    0.3611   -1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3509   -1.7519    0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  4 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
M  END
Download

PDB for HMDB0034465 (2-Methyl-2-buten-1-ol)

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       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770   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  C   UNK     0      -0.770  -1.334   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
HETATM    6  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    5                                                            
CONECT    3    1    5                                                       
CONECT    4    5    6                                                       
CONECT    5    2    3    4                                                  
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0034465 (2-Methyl-2-buten-1-ol)

COMPND    HMDB0034465
HETATM    1  C1  UNL     1       1.973  -0.551   0.485  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.545  -0.819   0.099  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.321   0.132  -0.138  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.131   1.553  -0.020  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.739  -0.118  -0.522  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.902  -1.501  -0.562  1.00  0.00           O  
HETATM    7  H1  UNL     1       2.057  -0.102   1.487  1.00  0.00           H  
HETATM    8  H2  UNL     1       2.553  -1.494   0.412  1.00  0.00           H  
HETATM    9  H3  UNL     1       2.432   0.150  -0.265  1.00  0.00           H  
HETATM   10  H4  UNL     1       0.210  -1.846   0.011  1.00  0.00           H  
HETATM   11  H5  UNL     1       0.728   1.767  -0.927  1.00  0.00           H  
HETATM   12  H6  UNL     1       0.737   1.611   0.911  1.00  0.00           H  
HETATM   13  H7  UNL     1      -0.743   2.234   0.062  1.00  0.00           H  
HETATM   14  H8  UNL     1      -2.422   0.374   0.188  1.00  0.00           H  
HETATM   15  H9  UNL     1      -1.887   0.361  -1.513  1.00  0.00           H  
HETATM   16  H10 UNL     1      -2.351  -1.752   0.291  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    3   10
CONECT    3    4    5
CONECT    4   11   12   13
CONECT    5    6   14   15
CONECT    6   16
END
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SMILES for HMDB0034465 (2-Methyl-2-buten-1-ol)

C\C=C(/C)CO
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INCHI for HMDB0034465 (2-Methyl-2-buten-1-ol)

InChI=1S/C5H10O/c1-3-5(2)4-6/h3,6H,4H2,1-2H3/b5-3+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2Z)-2-Methyl-2-buten-1-olHMDB
2-Methyl-2-butenolHMDB
2-Methyl-but-2-ene-1-olHMDB
2-Methylbut-2-en-1-olHMDB
2-Methyl-2-buten-1-ol, (e)-isomerMeSH
2-Methyl-2-buten-1-olMeSH
2-Methyl-2-buten-1-ol, (Z)-isomerMeSH
(e)-2-Methyl-2-buten-1-olMeSH
Chemical FormulaC5H10O
Average Molecular Weight86.1323
Monoisotopic Molecular Weight86.073164942
IUPAC Name(2E)-2-methylbut-2-en-1-ol
Traditional Name(2E)-2-methylbut-2-en-1-ol
CAS Registry Number4675-87-0
SMILES
C\C=C(/C)CO
InChI Identifier
InChI=1S/C5H10O/c1-3-5(2)4-6/h3,6H,4H2,1-2H3/b5-3+
InChI KeyNEJDKFPXHQRVMV-HWKANZROSA-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 DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point137.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility40940 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.055 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility91.2 g/LALOGPS
logP1.03ALOGPS
logP0.84ChemAxon
logS0.02ALOGPS
pKa (Strongest Acidic)16.75ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity27.38 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]+118.40731661259
DarkChem[M-H]-112.80631661259
DeepCCS[M+H]+122.24230932474
DeepCCS[M-H]-120.34730932474
DeepCCS[M-2H]-155.88130932474
DeepCCS[M+Na]+130.3930932474
AllCCS[M+H]+122.132859911
AllCCS[M+H-H2O]+117.632859911
AllCCS[M+NH4]+126.332859911
AllCCS[M+Na]+127.532859911
AllCCS[M-H]-127.932859911
AllCCS[M+Na-2H]-132.632859911
AllCCS[M+HCOO]-137.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methyl-2-buten-1-olC\C=C(/C)CO1259.6Standard polar33892256
2-Methyl-2-buten-1-olC\C=C(/C)CO728.5Standard non polar33892256
2-Methyl-2-buten-1-olC\C=C(/C)CO748.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methyl-2-buten-1-ol,1TMS,isomer #1C/C=C(\C)CO[Si](C)(C)C916.3Semi standard non polar33892256
2-Methyl-2-buten-1-ol,1TBDMS,isomer #1C/C=C(\C)CO[Si](C)(C)C(C)(C)C1131.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-2-buten-1-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9000000000-8d77ed4932913c4951db2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-2-buten-1-ol GC-MS (1 TMS) - 70eV, Positivesplash10-00g3-9200000000-a42be99b13a670ee93cf2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-2-buten-1-ol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-2-buten-1-ol 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 - 2-Methyl-2-buten-1-ol 10V, Positive-QTOFsplash10-00kr-9000000000-d2042d28d5739fa6f0e22016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-buten-1-ol 20V, Positive-QTOFsplash10-014i-9000000000-9a78afc61362acd6c13e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-buten-1-ol 40V, Positive-QTOFsplash10-0ldi-9000000000-c5db9fa56ac93ad4d04f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-buten-1-ol 10V, Negative-QTOFsplash10-000i-9000000000-239d9fe5affd5116b2542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-buten-1-ol 20V, Negative-QTOFsplash10-000i-9000000000-5b1c0f84c6f88f2006172016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-buten-1-ol 40V, Negative-QTOFsplash10-0a4i-9000000000-f5531cb02baa405eee0a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-buten-1-ol 10V, Negative-QTOFsplash10-000i-9000000000-2091e44a102d8284a8132021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-buten-1-ol 20V, Negative-QTOFsplash10-000i-9000000000-7d04c92b87d4d5a171f22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-buten-1-ol 40V, Negative-QTOFsplash10-014i-9000000000-0061f3a53eb531a257552021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-buten-1-ol 10V, Positive-QTOFsplash10-014i-9000000000-13c3d4b2254b96312f2f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-buten-1-ol 20V, Positive-QTOFsplash10-014i-9000000000-abcc4b57bf7e9b9870ab2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-buten-1-ol 40V, Positive-QTOFsplash10-0frf-9000000000-789ce9fa88a6ff2a921e2021-09-22Wishart 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 LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012874
KNApSAcK IDNot Available
Chemspider ID4938572
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6433417
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1046591
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.. .