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Showing NP-Card for Allyl methyl selenide (NP0084742)

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Record Information
Version2.0
Created at2022-04-29 05:24:35 UTC
Updated at2022-04-29 05:24:35 UTC
NP-MRD IDNP0084742
Secondary Accession NumbersNone
Natural Product Identification
Common NameAllyl methyl selenide
DescriptionMethyl 2-propenyl selenide belongs to the class of organic compounds known as selenoethers. These are organic compounds containing a selenoether group, with the general formula RseR' ( where R, R' are not H atoms). Methyl 2-propenyl selenide is possibly neutral. Outside of the human body, Methyl 2-propenyl selenide has been detected, but not quantified in, onion-family vegetables. Allyl methyl selenide is found in Allium sp. This could make methyl 2-propenyl selenide a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0084742 (Allyl methyl selenide)


  Mrv0541 05061305342D          

  5  4  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
   -0.8250    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
    0.0000    0.0000    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
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3D MOL for NP0084742 (Allyl methyl selenide)

     RDKit          3D

 13 12  0  0  0  0  0  0  0  0999 V2000
   -2.4607    0.2633   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834    0.2912    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810   -0.9610    0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1142   -0.7511   -0.9028 Se  0  0  0  0  0  2  0  0  0  0  0  0
    2.4453    0.4432   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0775    1.1314   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9059   -0.6952   -0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716    1.2688    0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605   -1.8164   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033   -1.1042    1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4381    0.1423   -0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915    0.2880    1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483    1.4996   -0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  5 11  1  0
  5 12  1  0
  5 13  1  0
  3  9  1  0
  3 10  1  0
  2  8  1  0
  1  6  1  0
  1  7  1  0
M  END
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3D SDF for NP0084742 (Allyl methyl selenide)


  Mrv0541 05061305342D          

  5  4  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
   -0.8250    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
    0.0000    0.0000    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084742

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[Se]CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C4H8Se/c1-3-4-5-2/h3H,1,4H2,2H3

> <INCHI_KEY>
FLYUHVDDRSUKDK-UHFFFAOYSA-N

> <FORMULA>
C4H8Se

> <MOLECULAR_WEIGHT>
135.07

> <EXACT_MASS>
135.979122084

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.571414767935126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(methylselanyl)prop-1-ene

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.2664

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
33.425

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(methylselanyl)prop-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0084742 (Allyl methyl selenide)

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PDB for NP0084742 (Allyl methyl selenide)
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      -1.540   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 Se   UNK     0       0.000   0.000   0.000  0.00  0.00          Se+0
CONECT    1    3                                                            
CONECT    2    5                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    2    4                                                       
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END

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3D PDB for NP0084742 (Allyl methyl selenide)
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SMILES for NP0084742 (Allyl methyl selenide)
C[Se]CC=C
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INCHI for NP0084742 (Allyl methyl selenide)
InChI=1S/C4H8Se/c1-3-4-5-2/h3H,1,4H2,2H3
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Synonyms
ValueSource
3-(methylseleno)-1-Propene, 9ciHMDB
4-Selena-1-penteneHMDB
Allyl methyl selenideHMDB
Chemical FormulaC4H8Se
Average Mass135.0700 Da
Monoisotopic Mass135.97912 Da
IUPAC Name3-(methylselanyl)prop-1-ene
Traditional Name3-(methylselanyl)prop-1-ene
CAS Registry NumberNot Available
SMILES
C[Se]CC=C
InChI Identifier
InChI=1S/C4H8Se/c1-3-4-5-2/h3H,1,4H2,2H3
InChI KeyFLYUHVDDRSUKDK-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium sp.Plant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as selenoethers. These are organic compounds containing a selenoether group, with the general formula RseR' ( where R, R' are not H atoms).
KingdomOrganic compounds  
Super ClassOrganometallic compounds  
ClassOrganometalloid compounds  
Sub ClassOrganoselenium compounds  
Direct ParentSelenoethers  
Alternative Parents
Substituents
  • Selenoether
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.27ALOGPS
logP1.27ChemAxon
logS-1.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity33.42 m³·mol⁻¹ChemAxon
Polarizability9.57 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0030878  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB002839  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13312182  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available