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Showing metabocard for 1-Butene (HMDB0243840)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:03:57 UTC
Update Date2021-09-26 22:51:09 UTC
HMDB IDHMDB0243840
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Butene
Description1-Butene, also known as alpha-butene or 1-C4H8, belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds. Based on a literature review a significant number of articles have been published on 1-Butene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-butene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Butene is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0243840 (1-Butene)


  Mrv1533004161519442D          

  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 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
M  END
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3D MOL for HMDB0243840 (1-Butene)

HMDB0243840
     RDKit          3D
1-Butene
 12 11  0  0  0  0  0  0  0  0999 V2000
    1.8920   -0.3953    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8425    0.0868   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132   -0.5031   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469    0.5794    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640    0.0623    0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126   -1.2435    1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    0.9381   -0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225   -1.3950    0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8583   -0.7500   -1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144    0.9615   -0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670    1.4594    0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340    0.1994    1.3413 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
  4 11  1  0
  4 12  1  0
M  END
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3D SDF for HMDB0243840 (1-Butene)


  Mrv1533004161519442D          

  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 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243840

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3

> <INCHI_KEY>
VXNZUUAINFGPBY-UHFFFAOYSA-N

> <FORMULA>
C4H8

> <MOLECULAR_WEIGHT>
56.108

> <EXACT_MASS>
56.062600258

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
7.503646003373605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
but-1-ene

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
1.9380125763333331

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
20.250300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-butene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0243840 (1-Butene)

HMDB0243840
     RDKit          3D
1-Butene
 12 11  0  0  0  0  0  0  0  0999 V2000
    1.8920   -0.3953    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8425    0.0868   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132   -0.5031   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469    0.5794    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640    0.0623    0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126   -1.2435    1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    0.9381   -0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225   -1.3950    0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8583   -0.7500   -1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144    0.9615   -0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670    1.4594    0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340    0.1994    1.3413 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
  4 11  1  0
  4 12  1  0
M  END
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PDB for HMDB0243840 (1-Butene)

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+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 HMDB0243840 (1-Butene)

COMPND    HMDB0243840
HETATM    1  C1  UNL     1       1.892  -0.395   0.465  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.843   0.087  -0.189  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.513  -0.503  -0.052  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.447   0.579   0.487  1.00  0.00           C  
HETATM    5  H1  UNL     1       2.864   0.062   0.339  1.00  0.00           H  
HETATM    6  H2  UNL     1       1.813  -1.244   1.132  1.00  0.00           H  
HETATM    7  H3  UNL     1       0.945   0.938  -0.852  1.00  0.00           H  
HETATM    8  H4  UNL     1      -0.523  -1.395   0.605  1.00  0.00           H  
HETATM    9  H5  UNL     1      -0.858  -0.750  -1.081  1.00  0.00           H  
HETATM   10  H6  UNL     1      -2.114   0.961  -0.322  1.00  0.00           H  
HETATM   11  H7  UNL     1      -0.867   1.459   0.840  1.00  0.00           H  
HETATM   12  H8  UNL     1      -2.034   0.199   1.341  1.00  0.00           H  
CONECT    1    2    2    5    6
CONECT    2    3    7
CONECT    3    4    8    9
CONECT    4   10   11   12
END
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SMILES for HMDB0243840 (1-Butene)

CCC=C
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INCHI for HMDB0243840 (1-Butene)

InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-ButyleneChEBI
1-C4H8ChEBI
alpha-ButeneChEBI
alpha-ButyleneChEBI
Butene-1ChEBI
EthylethyleneChEBI
a-ButeneGenerator
Α-buteneGenerator
a-ButyleneGenerator
Α-butyleneGenerator
But-1-eneHMDB
1-ButeneChEBI
Chemical FormulaC4H8
Average Molecular Weight56.108
Monoisotopic Molecular Weight56.062600258
IUPAC Namebut-1-ene
Traditional Name1-butene
CAS Registry NumberNot Available
SMILES
CCC=C
InChI Identifier
InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3
InChI KeyVXNZUUAINFGPBY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassUnsaturated aliphatic hydrocarbons
Direct ParentUnsaturated aliphatic hydrocarbons
Alternative Parents
Substituents
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Alkene
  • Acyclic olefin
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.21ALOGPS
logP1.94ChemAxon
logS-1.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity20.25 m³·mol⁻¹ChemAxon
Polarizability7.5 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]+119.18430932474
DeepCCS[M-H]-117.35130932474
DeepCCS[M-2H]-152.68730932474
DeepCCS[M+Na]+126.44630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-ButeneCCC=C412.3Standard polar33892256
1-ButeneCCC=C388.5Standard non polar33892256
1-ButeneCCC=C377.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Butene GC-MS (Non-derivatized) - 70eV, Positivesplash10-056u-9000000000-4946060d1b26a73404a02021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Butene 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 - 1-Butene 10V, Positive-QTOFsplash10-0a4i-9000000000-b2a87e25a60fe5dc38472016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Butene 20V, Positive-QTOFsplash10-0a4i-9000000000-4b927f3a2d05e04848962016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Butene 40V, Positive-QTOFsplash10-0006-9000000000-cf4cf44bbabbd683f8702016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Butene 10V, Negative-QTOFsplash10-0a4i-9000000000-9ead80a420490ada3f9f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Butene 20V, Negative-QTOFsplash10-0a4i-9000000000-dc45e0b60950f36236592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Butene 40V, Negative-QTOFsplash10-0a4i-9000000000-516ee499b0b9d900c6bb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Butene 10V, Positive-QTOFsplash10-0a4i-9000000000-2aeeb231544bed908c5f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Butene 20V, Positive-QTOFsplash10-0a4i-9000000000-ee7dcbd21ccbb532620a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Butene 40V, Positive-QTOFsplash10-0a4u-9000000000-ef28f89099052f662fed2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Butene 10V, Negative-QTOFsplash10-0a4i-9000000000-608e2188320e6d645b402021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Butene 20V, Negative-QTOFsplash10-0a4i-9000000000-608e2188320e6d645b402021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Butene 40V, Negative-QTOFsplash10-0a4i-9000000000-c264611f15de389e2d752021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00052675
Chemspider ID7556
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1-Butene
METLIN IDNot Available
PubChem Compound7844
PDB IDNot Available
ChEBI ID48362
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1153171
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]