Showing metabocard for hydrogenselenide (MMDBc0054511)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:16:09 UTC
Update Date2022-08-12 20:09:00 UTC
Metabolite IDMMDBc0054511
Metabolite Identification
Common Namehydrogenselenide
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecf0016ed8>


  Mrv1572009101515482D          

  1  0  0  0  0  0            999 V2000
   -0.3069    0.4813    0.0000 Se  0  5  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1  -1
M  END
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3D MOL for #<Metabolite:0x00007fecf0016ed8>

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3D SDF for #<Metabolite:0x00007fecf0016ed8>

  Mrv1572009101515482D          

  1  0  0  0  0  0            999 V2000
   -0.3069    0.4813    0.0000 Se  0  5  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1  -1
M  END
> <DATABASE_ID>
MMDBc0054511

> <DATABASE_NAME>
MIME

> <SMILES>
[SeH-]

> <INCHI_IDENTIFIER>
InChI=1S/H2Se/h1H2/p-1

> <INCHI_KEY>
SPVXKVOXSXTJOY-UHFFFAOYSA-M

> <FORMULA>
HSe

> <MOLECULAR_WEIGHT>
79.98

> <EXACT_MASS>
80.924896

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
2.3002719199465433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
selanide

> <JCHEM_LOGP>
-0.17870000000000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.494381133381623

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
13.914900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
selanide

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007fecf0016ed8>
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PDB for #<Metabolite:0x00007fecf0016ed8>
HEADER    PROTEIN                                 10-SEP-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-15         0                                  
HETATM    1 Se   UNK     0      -0.573   0.898   0.000  0.00  0.00          Se-1
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END

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3D PDB for #<Metabolite:0x00007fecf0016ed8>
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SMILES for #<Metabolite:0x00007fecf0016ed8>
[SeH-]
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INCHI for #<Metabolite:0x00007fecf0016ed8>
InChI=1S/H2Se/h1H2/p-1
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Synonyms
ValueSource
HSe(-)ChEBI
HydrogenselenideChEBI
Molecular FormulaHSe
Average Mass79.98
Monoisotopic Mass80.924896
IUPAC Nameselanide
Traditional Nameselanide
CAS Registry NumberNot Available
SMILES
[SeH-]
InChI Identifier
InChI=1S/H2Se/h1H2/p-1
InChI KeySPVXKVOXSXTJOY-UHFFFAOYSA-M