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Showing metabocard for 3-Methyl-3-buten-1-ol (HMDB0030126)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:34:56 UTC
Update Date2023-02-21 17:19:29 UTC
HMDB IDHMDB0030126
Secondary Accession Numbers
  • HMDB30126
Metabolite Identification
Common Name3-Methyl-3-buten-1-ol
Description3-Methyl-3-buten-1-ol, also known as 3-isopentenyl alcohol or isobutenylcarbinol, 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, 3-methyl-3-buten-1-ol is considered to be a fatty alcohol. 3-Methyl-3-buten-1-ol is a sweet and fruity tasting compound. 3-Methyl-3-buten-1-ol has been detected, but not quantified in, herbs and spices and sweet cherries (Prunus avium). This could make 3-methyl-3-buten-1-ol a potential biomarker for the consumption of these foods. 3-Methyl-3-buten-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 very few articles have been published on 3-Methyl-3-buten-1-ol.
Structure
Data?1676999969
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030126 (3-Methyl-3-buten-1-ol)


  Mrv0541 05061305012D          

  6  5  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    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
    2.0625   -0.7145    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
  4  3  1  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
Download

3D MOL for HMDB0030126 (3-Methyl-3-buten-1-ol)

HMDB0030126
     RDKit          3D
3-Methyl-3-buten-1-ol
 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.7190   -1.0001    0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622   -0.2363    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625    1.1663   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4648   -0.7582   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348    0.1000    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117   -0.3190   -0.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017   -2.0237    0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6832   -0.6166    1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571    1.6046    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502    1.7894   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471    1.1492   -1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263   -0.7293   -1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699   -1.7961   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573    0.0590    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116    1.1453   -0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065    0.4654   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  3 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 HMDB0030126 (3-Methyl-3-buten-1-ol)


  Mrv0541 05061305012D          

  6  5  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    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
    2.0625   -0.7145    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
  4  3  1  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030126

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O/c1-5(2)3-4-6/h6H,1,3-4H2,2H3

> <INCHI_KEY>
CPJRRXSHAYUTGL-UHFFFAOYSA-N

> <FORMULA>
C5H10O

> <MOLECULAR_WEIGHT>
86.1323

> <EXACT_MASS>
86.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.257701953872381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbut-3-en-1-ol

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.7446952313333332

> <ALOGPS_LOGS>
0.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.112663979585086

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8747207753294832

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
26.461

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-3-buten-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0030126 (3-Methyl-3-buten-1-ol)

HMDB0030126
     RDKit          3D
3-Methyl-3-buten-1-ol
 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.7190   -1.0001    0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622   -0.2363    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625    1.1663   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4648   -0.7582   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348    0.1000    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117   -0.3190   -0.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017   -2.0237    0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6832   -0.6166    1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571    1.6046    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502    1.7894   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471    1.1492   -1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263   -0.7293   -1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699   -1.7961   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573    0.0590    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116    1.1453   -0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065    0.4654   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  3 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 HMDB0030126 (3-Methyl-3-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       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    5                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    1    2    3                                                  
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0030126 (3-Methyl-3-buten-1-ol)

COMPND    HMDB0030126
HETATM    1  C1  UNL     1      -1.719  -1.000   0.745  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.862  -0.236   0.080  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.262   1.166  -0.223  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.465  -0.758  -0.355  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.535   0.100   0.298  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.812  -0.319  -0.055  1.00  0.00           O  
HETATM    7  H1  UNL     1      -1.402  -2.024   0.954  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.683  -0.617   1.060  1.00  0.00           H  
HETATM    9  H3  UNL     1      -1.657   1.605   0.705  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.450   1.789  -0.591  1.00  0.00           H  
HETATM   11  H5  UNL     1      -2.047   1.149  -1.030  1.00  0.00           H  
HETATM   12  H6  UNL     1       0.526  -0.729  -1.454  1.00  0.00           H  
HETATM   13  H7  UNL     1       0.570  -1.796  -0.006  1.00  0.00           H  
HETATM   14  H8  UNL     1       1.357   0.059   1.381  1.00  0.00           H  
HETATM   15  H9  UNL     1       1.412   1.145  -0.064  1.00  0.00           H  
HETATM   16  H10 UNL     1       3.406   0.465  -0.150  1.00  0.00           H  
CONECT    1    2    2    7    8
CONECT    2    3    4
CONECT    3    9   10   11
CONECT    4    5   12   13
CONECT    5    6   14   15
CONECT    6   16
END
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SMILES for HMDB0030126 (3-Methyl-3-buten-1-ol)

CC(=C)CCO
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INCHI for HMDB0030126 (3-Methyl-3-buten-1-ol)

InChI=1S/C5H10O/c1-5(2)3-4-6/h6H,1,3-4H2,2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Methyl-1-buten-4-olChEBI
2-Methyl-4-hydroxy-1-buteneChEBI
2-Methyl-4-hydroxybut-1-eneChEBI
3-Isopentenyl alcoholChEBI
3-Methyl-3-butenolChEBI
Delta(3)-Isopentenyl alcoholChEBI
IsobutenylcarbinolChEBI
IsoprenolChEBI
Isopropenylethyl alcoholChEBI
MethallylcarbinolChEBI
Δ(3)-isopentenyl alcoholGenerator
3-Methylbut-3-en-1-olHMDB
Methallyl carbinolHMDB
Methyl-3-but-3-en-1-olHMDB
3-Methyl-3-buten-1-olChEBI
Chemical FormulaC5H10O
Average Molecular Weight86.1323
Monoisotopic Molecular Weight86.073164942
IUPAC Name3-methylbut-3-en-1-ol
Traditional Name3-methyl-3-buten-1-ol
CAS Registry Number763-32-6
SMILES
CC(=C)CCO
InChI Identifier
InChI=1S/C5H10O/c1-5(2)3-4-6/h6H,1,3-4H2,2H3
InChI KeyCPJRRXSHAYUTGL-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
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point130.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility170 g/L @ 20 °C (exp)The Good Scents Company Information System
LogP1.098 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility140 g/LALOGPS
logP0.72ALOGPS
logP0.74ChemAxon
logS0.21ALOGPS
pKa (Strongest Acidic)17.11ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.46 m³·mol⁻¹ChemAxon
Polarizability10.26 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]+117.23631661259
DarkChem[M-H]-111.70331661259
DeepCCS[M+H]+121.95530932474
DeepCCS[M-H]-119.6830932474
DeepCCS[M-2H]-155.62130932474
DeepCCS[M+Na]+130.25430932474
AllCCS[M+H]+121.932859911
AllCCS[M+H-H2O]+117.532859911
AllCCS[M+NH4]+126.132859911
AllCCS[M+Na]+127.332859911
AllCCS[M-H]-127.532859911
AllCCS[M+Na-2H]-132.232859911
AllCCS[M+HCOO]-137.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Methyl-3-buten-1-olCC(=C)CCO1224.9Standard polar33892256
3-Methyl-3-buten-1-olCC(=C)CCO716.5Standard non polar33892256
3-Methyl-3-buten-1-olCC(=C)CCO725.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Methyl-3-buten-1-ol,1TMS,isomer #1C=C(C)CCO[Si](C)(C)C878.4Semi standard non polar33892256
3-Methyl-3-buten-1-ol,1TBDMS,isomer #1C=C(C)CCO[Si](C)(C)C(C)(C)C1074.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyl-3-buten-1-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9000000000-65046519755ab0c127862017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyl-3-buten-1-ol GC-MS (1 TMS) - 70eV, Positivesplash10-0fdo-9300000000-201d684a54cc4910ec052017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyl-3-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 - 3-Methyl-3-buten-1-ol 10V, Positive-QTOFsplash10-014r-9000000000-a685a2c14a5d8c9d1bdf2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-3-buten-1-ol 20V, Positive-QTOFsplash10-014i-9000000000-df3d7e91b7a717bbb5cf2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-3-buten-1-ol 40V, Positive-QTOFsplash10-0uxr-9000000000-1146c5f3e9d63f1876302016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-3-buten-1-ol 10V, Negative-QTOFsplash10-000i-9000000000-4df421c34a460c2d2a182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-3-buten-1-ol 20V, Negative-QTOFsplash10-0a4r-9000000000-9e62d4fc3d5ee93c9c4d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-3-buten-1-ol 40V, Negative-QTOFsplash10-066r-9000000000-4082d15a4bd0712981642016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-3-buten-1-ol 10V, Negative-QTOFsplash10-000i-9000000000-2091e44a102d8284a8132021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-3-buten-1-ol 20V, Negative-QTOFsplash10-000i-9000000000-c50d222ce3e723f325f32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-3-buten-1-ol 40V, Negative-QTOFsplash10-0uxr-9000000000-ab921754c5f17eba207b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-3-buten-1-ol 10V, Positive-QTOFsplash10-014i-9000000000-54ffab283e651cf7f7352021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-3-buten-1-ol 20V, Positive-QTOFsplash10-014i-9000000000-dc77836f077a88f26ad22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-3-buten-1-ol 40V, Positive-QTOFsplash10-0uxu-9000000000-3dfbb0e078d85a40f3cf2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
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 IDFDB001929
KNApSAcK IDC00050418
Chemspider ID12448
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12988
PDB IDNot Available
ChEBI ID62898
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1046571
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.. .