Showing metabocard for Dimethyl selenide (MMDBc0053093)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-05-16 21:14:06 UTC
Update Date2022-09-01 02:19:39 UTC
Metabolite IDMMDBc0053093
Metabolite Identification
Common NameDimethyl selenide
DescriptionDimethyl selenide is found in onion-family vegetables. Dimethyl selenide is a constituent of Allium species.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f1240a04688>


  Mrv0541 05061306592D          

  3  2  0  0  0  0            999 V2000
   -0.8250    0.0000    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  1  0  0  0  0
  3  2  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f1240a04688>

HMDB0033212
     RDKit          3D
Dimethyl selenide
  9  8  0  0  0  0  0  0  0  0999 V2000
    1.4807   -0.0187   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941   -0.2359    1.0266 Se  0  0  0  0  0  2  0  0  0  0  0  0
   -1.5902   -0.0759    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865    1.0494    0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433   -0.8181    0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.2518   -0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5531    0.6664   -0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3624    0.2260    0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882   -1.0451   -0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
M  END
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3D SDF for #<Metabolite:0x00007f1240a04688>


  Mrv0541 05061306592D          

  3  2  0  0  0  0            999 V2000
   -0.8250    0.0000    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  1  0  0  0  0
  3  2  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0053093

> <DATABASE_NAME>
MIME

> <SMILES>
C[Se]C

> <INCHI_IDENTIFIER>
InChI=1S/C2H6Se/c1-3-2/h1-2H3

> <INCHI_KEY>
RVIXKDRPFPUUOO-UHFFFAOYSA-N

> <FORMULA>
C2H6Se

> <MOLECULAR_WEIGHT>
109.03

> <EXACT_MASS>
109.96347202

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
6.681577872472303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(methylselanyl)methane

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
0.6333000000000002

> <ALOGPS_LOGS>
-0.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
24.2131

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethylselenide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f1240a04688>

HMDB0033212
     RDKit          3D
Dimethyl selenide
  9  8  0  0  0  0  0  0  0  0999 V2000
    1.4807   -0.0187   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941   -0.2359    1.0266 Se  0  0  0  0  0  2  0  0  0  0  0  0
   -1.5902   -0.0759    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865    1.0494    0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433   -0.8181    0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.2518   -0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5531    0.6664   -0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3624    0.2260    0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882   -1.0451   -0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
M  END
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PDB for #<Metabolite:0x00007f1240a04688>

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      -1.540   0.000   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 Se   UNK     0       0.000   0.000   0.000  0.00  0.00          Se+0
CONECT    1    3                                                            
CONECT    2    3                                                            
CONECT    3    1    2                                                       
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
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3D PDB for #<Metabolite:0x00007f1240a04688>

COMPND    HMDB0033212
HETATM    1  C1  UNL     1       1.481  -0.019  -0.265  1.00  0.00           C  
HETATM    2 SE1  UNL     1       0.094  -0.236   1.027  1.00  0.00          SE  
HETATM    3  C2  UNL     1      -1.590  -0.076   0.080  1.00  0.00           C  
HETATM    4  H1  UNL     1       1.386   1.049   0.118  1.00  0.00           H  
HETATM    5  H2  UNL     1       1.943  -0.818   0.404  1.00  0.00           H  
HETATM    6  H3  UNL     1       2.489   0.252  -0.473  1.00  0.00           H  
HETATM    7  H4  UNL     1      -1.553   0.666  -0.735  1.00  0.00           H  
HETATM    8  H5  UNL     1      -2.362   0.226   0.792  1.00  0.00           H  
HETATM    9  H6  UNL     1      -1.888  -1.045  -0.409  1.00  0.00           H  
CONECT    1    2    4    5    6
CONECT    2    3
CONECT    3    7    8    9
END
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SMILES for #<Metabolite:0x00007f1240a04688>

C[Se]C
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INCHI for #<Metabolite:0x00007f1240a04688>

InChI=1S/C2H6Se/c1-3-2/h1-2H3
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SynonymsNot Available
Molecular FormulaC2H6Se
Average Mass109.03
Monoisotopic Mass109.96347202
IUPAC Name(methylselanyl)methane
Traditional Namedimethylselenide
CAS Registry NumberNot Available
SMILES
C[Se]C
InChI Identifier
InChI=1S/C2H6Se/c1-3-2/h1-2H3
InChI KeyRVIXKDRPFPUUOO-UHFFFAOYSA-N