Showing metabocard for Hydroxide (MMDBc0033176)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:37:49 UTC
Update Date2024-04-30 20:02:15 UTC
Metabolite IDMMDBc0033176
Metabolite Identification
Common NameHydroxide
DescriptionHydroxide, also known as hydroxide ion, belongs to the class of inorganic compounds known as non-metal hydroxides. These are inorganic non-metallic compounds containing the hydroxide group as its largest oxoanion. Hydroxide exists in all living species, ranging from bacteria to plants to humans. Hydroxide has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make hydroxide a potential biomarker for the consumption of these foods. Hydroxide is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Hydroxide.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fecc4308c30>

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:0x00007fecc4308c30>

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:0x00007fecc4308c30>

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:0x00007fecc4308c30>

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:0x00007fecc4308c30>

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:0x00007fecc4308c30>

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:0x00007fecc4308c30>

[OH-]
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INCHI for #<Metabolite:0x00007fecc4308c30>

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