Showing metabocard for I(-) (MMDBc0032097)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 02:02:10 UTC
Update Date2022-08-31 18:30:05 UTC
MiMeDB IDMMDBc0032097
Metabolite Identification
Common NameI(-)
DescriptionNULL
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x000055b76ddaf370>


  Mrv0541 10301209512D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x000055b76ddaf370>

HMDB0059634
     RDKit          3D
I(-)
  2  1  0  0  0  0  0  0  0  0999 V2000
    0.8633    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8633    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
M  END
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3D SDF for #<Metabolite:0x000055b76ddaf370>


  Mrv0541 10301209512D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032097

> <DATABASE_NAME>
MIME

> <SMILES>
I

> <INCHI_IDENTIFIER>
InChI=1S/HI/h1H

> <INCHI_KEY>
XMBWDFGMSWQBCA-UHFFFAOYSA-N

> <FORMULA>
HI

> <MOLECULAR_WEIGHT>
127.9124

> <EXACT_MASS>
127.912293452

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
5.527461071279427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hydrogen iodide

> <JCHEM_LOGP>
1.02055578

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-8.999999999999996

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
14.7462

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
hydrogen iodide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x000055b76ddaf370>

HMDB0059634
     RDKit          3D
I(-)
  2  1  0  0  0  0  0  0  0  0999 V2000
    0.8633    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8633    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
M  END
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PDB for #<Metabolite:0x000055b76ddaf370>

HEADER    PROTEIN                                 30-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-OCT-12         0                                  
HETATM    1  I   UNK     0       0.000   0.000   0.000  0.00  0.00           I+0
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for #<Metabolite:0x000055b76ddaf370>

COMPND    HMDB0059634
HETATM    1  I1  UNL     1       0.863   0.000   0.000  1.00  0.00           I  
HETATM    2  H1  UNL     1      -0.863   0.000   0.000  1.00  0.00           H  
CONECT    1    2
END
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SMILES for #<Metabolite:0x000055b76ddaf370>

I
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INCHI for #<Metabolite:0x000055b76ddaf370>

InChI=1S/HI/h1H
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SynonymsNot Available
Chemical FormulaHI
Average Molecular Weight127.9124
Monoisotopic Molecular Weight127.912293452
IUPAC Namehydrogen iodide
Traditional Namehydrogen iodide
CAS Registry NumberNot Available
SMILES
I
InChI Identifier
InChI=1S/HI/h1H
InChI KeyXMBWDFGMSWQBCA-UHFFFAOYSA-N