Showing metabocard for Hydroxide (MMDBc0033176)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:37:49 UTC
Update Date2025-01-15 18:15:06 UTC
Metabolite IDMMDBc0033176
Metabolite Identification
Common NameHydroxide
DescriptionIn chemistry, hydroxide is the most common name for the diatomic anion OH, consisting of oxygen and hydrogen atoms, usually derived from the dissociation of a base. It is one of the simplest diatomic ions known. Hydroxide ion is a kind of ligand. It donates one pair of electrons, behaving as a Lewis base. Examples include the aluminate ion [Al(OH)4]- and aurate ion [Au(OH)4]-.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f5380767a20>

961
  Mrv0541 02231218532D          

  1  0  0  0  0  0            999 V2000
    2.4750    0.0000    0.0000 O   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:0x00007f5380767a20>

HMDB0001039
     RDKit          3D
Hydroxide
  2  1  0  0  0  0  0  0  0  0999 V2000
    0.4956    0.0000    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.4956    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
M  CHG  1   1  -1
M  END
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3D SDF for #<Metabolite:0x00007f5380767a20>

961
  Mrv0541 02231218532D          

  1  0  0  0  0  0            999 V2000
    2.4750    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1  -1
M  END
> <DATABASE_ID>
MMDBc0033176

> <DATABASE_NAME>
MIME

> <SMILES>
[OH-]

> <INCHI_IDENTIFIER>
InChI=1S/H2O/h1H2/p-1

> <INCHI_KEY>
XLYOFNOQVPJJNP-UHFFFAOYSA-M

> <FORMULA>
HO

> <MOLECULAR_WEIGHT>
17.0073

> <EXACT_MASS>
17.002739654

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
1.1909242651253518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hydroxide

> <JCHEM_LOGP>
-0.6519999999999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.7

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7999999999999998

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
13.914900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
hydroxide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f5380767a20>

HMDB0001039
     RDKit          3D
Hydroxide
  2  1  0  0  0  0  0  0  0  0999 V2000
    0.4956    0.0000    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.4956    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
M  CHG  1   1  -1
M  END
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PDB for #<Metabolite:0x00007f5380767a20>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 961                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       4.620   0.000   0.000  0.00  0.00           O-1
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for #<Metabolite:0x00007f5380767a20>

COMPND    HMDB0001039
HETATM    1  O1  UNL     1       0.496   0.000   0.000  1.00  0.00           O1-
HETATM    2  H1  UNL     1      -0.496   0.000   0.000  1.00  0.00           H  
CONECT    1    2
END
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SMILES for #<Metabolite:0x00007f5380767a20>

[OH-]
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INCHI for #<Metabolite:0x00007f5380767a20>

InChI=1S/H2O/h1H2/p-1
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Synonyms
ValueSource
HYDROXIDE ionChEBI
OH(-)ChEBI
Hydroxyl ionMeSH
Hydridooxygenate(1-)HMDB
Hydrogen oxideHMDB
Hydroxide anionHMDB
Hydroxide ion(1-)HMDB
Hydroxide(1-)HMDB
HydroxyHMDB
Hydroxy anionHMDB
Hydroxy ionHMDB
HydroxylHMDB
Hydroxyl anionHMDB
Hydroxyl ion (OH1-)HMDB
Hydroxyl radicalHMDB
Hydroxyl radicalsHMDB
OHHMDB
OxidanideHMDB
Oxygen ion (O1-)HMDB
Water ion(1-)HMDB
Molecular FormulaHO
Average Mass17.0073
Monoisotopic Mass17.002739654
IUPAC Namehydroxide
Traditional Namehydroxide
CAS Registry Number14280-30-9
SMILES
[OH-]
InChI Identifier
InChI=1S/H2O/h1H2/p-1
InChI KeyXLYOFNOQVPJJNP-UHFFFAOYSA-M