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Showing metabocard for 3-Buten-1-ol (HMDB0031324)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:19 UTC
Update Date2023-02-21 17:20:23 UTC
HMDB IDHMDB0031324
Secondary Accession Numbers
  • HMDB31324
Metabolite Identification
Common Name3-Buten-1-ol
Description3-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). 3-Buten-1-ol has been detected, but not quantified in, a few different foods, such as fats and oils, mung beans (Vigna radiata), and soy beans (Glycine max). This could make 3-buten-1-ol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3-Buten-1-ol.
Structure
Data?1677000023
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031324 (3-Buten-1-ol)


  Mrv0541 05061305522D          

  5  4  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
    2.0625   -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
  5  4  1  0  0  0  0
M  END
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3D MOL for HMDB0031324 (3-Buten-1-ol)

HMDB0031324
     RDKit          3D
3-Buten-1-ol
 13 12  0  0  0  0  0  0  0  0999 V2000
    2.0579   -0.0353   -0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701   -0.2768   -0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256    0.4925   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383   -0.4318    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9354    0.3920    1.4471 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957    0.7352   -0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750   -0.5915   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297   -1.0553   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8857    1.1100   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    1.1694    0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559   -1.2011    0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3380   -0.8266    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742    0.5194    0.9597 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
  4  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
M  END
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3D SDF for HMDB0031324 (3-Buten-1-ol)


  Mrv0541 05061305522D          

  5  4  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
    2.0625   -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
  5  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031324

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O/c1-2-3-4-5/h2,5H,1,3-4H2

> <INCHI_KEY>
ZSPTYLOMNJNZNG-UHFFFAOYSA-N

> <FORMULA>
C4H8O

> <MOLECULAR_WEIGHT>
72.1057

> <EXACT_MASS>
72.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
8.337453452015591

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.5013339596666666

> <ALOGPS_LOGS>
0.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.9335556442305

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9530627612135794

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
22.179

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-buten-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031324 (3-Buten-1-ol)

HMDB0031324
     RDKit          3D
3-Buten-1-ol
 13 12  0  0  0  0  0  0  0  0999 V2000
    2.0579   -0.0353   -0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701   -0.2768   -0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256    0.4925   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383   -0.4318    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9354    0.3920    1.4471 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957    0.7352   -0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750   -0.5915   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297   -1.0553   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8857    1.1100   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    1.1694    0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559   -1.2011    0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3380   -0.8266    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742    0.5194    0.9597 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
  4  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
M  END
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PDB for HMDB0031324 (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       3.850  -1.334   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  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    5                                                       
CONECT    5    4                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0031324 (3-Buten-1-ol)

COMPND    HMDB0031324
HETATM    1  C1  UNL     1       2.058  -0.035  -0.854  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.770  -0.277  -0.950  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.226   0.492  -0.159  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.038  -0.432   0.757  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.935   0.392   1.447  1.00  0.00           O  
HETATM    6  H1  UNL     1       2.396   0.735  -0.188  1.00  0.00           H  
HETATM    7  H2  UNL     1       2.775  -0.592  -1.426  1.00  0.00           H  
HETATM    8  H3  UNL     1       0.430  -1.055  -1.623  1.00  0.00           H  
HETATM    9  H4  UNL     1      -0.886   1.110  -0.795  1.00  0.00           H  
HETATM   10  H5  UNL     1       0.325   1.169   0.533  1.00  0.00           H  
HETATM   11  H6  UNL     1      -1.556  -1.201   0.189  1.00  0.00           H  
HETATM   12  H7  UNL     1      -0.338  -0.827   1.527  1.00  0.00           H  
HETATM   13  H8  UNL     1      -2.774   0.519   0.960  1.00  0.00           H  
CONECT    1    2    2    6    7
CONECT    2    3    8
CONECT    3    4    9   10
CONECT    4    5   11   12
CONECT    5   13
END
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SMILES for HMDB0031324 (3-Buten-1-ol)

OCCC=C
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INCHI for HMDB0031324 (3-Buten-1-ol)

InChI=1S/C4H8O/c1-2-3-4-5/h2,5H,1,3-4H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Buten-4-olHMDB
3-Buten-1-O1HMDB
3-Butenyl alcoholHMDB
AllylcarbinolHMDB
But-3-en-1-olHMDB
BUTEN-(3)-O1-(L)HMDB
CH2=chch2ch2ohHMDB
Vinylethyl alcoholHMDB
Chemical FormulaC4H8O
Average Molecular Weight72.1057
Monoisotopic Molecular Weight72.057514878
IUPAC Namebut-3-en-1-ol
Traditional Name3-buten-1-ol
CAS Registry Number627-27-0
SMILES
OCCC=C
InChI Identifier
InChI=1S/C4H8O/c1-2-3-4-5/h2,5H,1,3-4H2
InChI KeyZSPTYLOMNJNZNG-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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point113.50 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility109000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.679 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility94.8 g/LALOGPS
logP0.61ALOGPS
logP0.5ChemAxon
logS0.12ALOGPS
pKa (Strongest Acidic)16.93ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity22.18 m³·mol⁻¹ChemAxon
Polarizability8.34 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]+112.9631661259
DarkChem[M-H]-105.53131661259
DeepCCS[M+H]+121.47630932474
DeepCCS[M-H]-119.60130932474
DeepCCS[M-2H]-155.030932474
DeepCCS[M+Na]+128.91730932474
AllCCS[M+H]+120.832859911
AllCCS[M+H-H2O]+116.232859911
AllCCS[M+NH4]+125.132859911
AllCCS[M+Na]+126.332859911
AllCCS[M-H]-133.232859911
AllCCS[M+Na-2H]-138.732859911
AllCCS[M+HCOO]-144.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Buten-1-olOCCC=C1165.3Standard polar33892256
3-Buten-1-olOCCC=C623.3Standard non polar33892256
3-Buten-1-olOCCC=C626.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Buten-1-ol,1TMS,isomer #1C=CCCO[Si](C)(C)C788.7Semi standard non polar33892256
3-Buten-1-ol,1TBDMS,isomer #1C=CCCO[Si](C)(C)C(C)(C)C1006.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3-Buten-1-ol EI-B (Non-derivatized)splash10-0006-9000000000-b4f2297de4a5af519e4a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Buten-1-ol EI-B (Non-derivatized)splash10-0006-9000000000-b4f2297de4a5af519e4a2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Buten-1-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-af581a21f52d95ee22072017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Buten-1-ol GC-MS (1 TMS) - 70eV, Positivesplash10-00fr-9200000000-780a479233c8ed79b7b02017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 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-Buten-1-ol 10V, Positive-QTOFsplash10-0ab9-9000000000-6918c3c95b056a2c47782016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Buten-1-ol 20V, Positive-QTOFsplash10-0a4i-9000000000-7602eb68988eb1811b662016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Buten-1-ol 40V, Positive-QTOFsplash10-0a4i-9000000000-f2c4ea103aa2e22a984e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Buten-1-ol 10V, Negative-QTOFsplash10-00di-9000000000-c4e00fd62b402a82e3632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Buten-1-ol 20V, Negative-QTOFsplash10-00di-9000000000-3845995863a730b670a62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Buten-1-ol 40V, Negative-QTOFsplash10-0udl-9000000000-f6b4685ee8d3112d49bb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Buten-1-ol 10V, Negative-QTOFsplash10-00di-9000000000-77e5dcf17bd83eca2c672021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Buten-1-ol 20V, Negative-QTOFsplash10-0uk9-9000000000-e30e1f3dc168fac075412021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Buten-1-ol 40V, Negative-QTOFsplash10-0udi-9000000000-07e5e222b96dec64a9712021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Buten-1-ol 10V, Positive-QTOFsplash10-0a4i-9000000000-1611e9785427f59703f02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Buten-1-ol 20V, Positive-QTOFsplash10-0a4i-9000000000-b231fc33fc443bd57ce22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Buten-1-ol 40V, Positive-QTOFsplash10-052r-9000000000-cf645c4030e4ec0310ee2021-09-25Wishart 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
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 IDFDB003385
KNApSAcK IDC00031469
Chemspider ID62597
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound69389
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1188221
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.. .