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Showing metabocard for Chlorite (HMDB0002077)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-05-22 14:17:35 UTC
Update Date2020-02-26 21:23:47 UTC
HMDB IDHMDB0002077
Secondary Accession Numbers
  • HMDB02077
Metabolite Identification
Common NameChlorite
DescriptionChlorite, also known as dioxidochlorate or sodium chlorite, belongs to the class of inorganic compounds known as other non-metal halides. These are inorganic compounds containing 'other non-metals' and halogen. Based on a literature review a significant number of articles have been published on Chlorite.
Structure
Data?1582752227
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002077 (Chlorite)


  Mrv1652305161800442D          

  3  2  0  0  0  0            999 V2000
    2.4750   -0.0000    0.0000 Cl  0  3  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
M  CHG  1   1   1
M  END
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3D MOL for HMDB0002077 (Chlorite)

HMDB0002077
     RDKit          3D
Chlorite
  5  4  0  0  0  0  0  0  0  0999 V2000
   -1.3473   -0.2693    0.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1454   -1.0632    0.1169 Cl  0  0  0  0  0  2  0  0  0  0  0  0
    1.4072    0.0377   -0.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501    0.4659   -0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    0.8289    0.3404 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
  3  5  1  0
M  CHG  1   2   1
M  END
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3D SDF for HMDB0002077 (Chlorite)


  Mrv1652305161800442D          

  3  2  0  0  0  0            999 V2000
    2.4750   -0.0000    0.0000 Cl  0  3  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
HMDB0002077

> <DATABASE_NAME>
hmdb

> <SMILES>
O[Cl+]O

> <INCHI_IDENTIFIER>
InChI=1S/ClH2O2/c2-1-3/h2-3H/q+1

> <INCHI_KEY>
GOROLYBFNQBLDF-UHFFFAOYSA-N

> <FORMULA>
ClH2O2

> <MOLECULAR_WEIGHT>
69.46

> <EXACT_MASS>
68.9737834

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
4.805657098239074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dihydroxychloranium

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
0.0945926906666667

> <ALOGPS_LOGS>
0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.048137712977788

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.223854045843911

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6460740442400885

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
11.265500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.71e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydroxychloranium

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0002077 (Chlorite)

HMDB0002077
     RDKit          3D
Chlorite
  5  4  0  0  0  0  0  0  0  0999 V2000
   -1.3473   -0.2693    0.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1454   -1.0632    0.1169 Cl  0  0  0  0  0  2  0  0  0  0  0  0
    1.4072    0.0377   -0.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501    0.4659   -0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    0.8289    0.3404 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
  3  5  1  0
M  CHG  1   2   1
M  END
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PDB for HMDB0002077 (Chlorite)

HEADER    PROTEIN                                 16-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-18         0                                  
HETATM    1 Cl   UNK     0       4.620  -0.000   0.000  0.00  0.00          Cl+1
HETATM    2  O   UNK     0       3.080  -0.000   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       6.160   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
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3D PDB for HMDB0002077 (Chlorite)

COMPND    HMDB0002077
HETATM    1  O1  UNL     1      -1.347  -0.269   0.226  1.00  0.00           O  
HETATM    2 CL1  UNL     1       0.145  -1.063   0.117  1.00  0.00          CL1+
HETATM    3  O2  UNL     1       1.407   0.038  -0.253  1.00  0.00           O  
HETATM    4  H1  UNL     1      -1.450   0.466  -0.430  1.00  0.00           H  
HETATM    5  H2  UNL     1       1.245   0.829   0.340  1.00  0.00           H  
CONECT    1    2    4
CONECT    2    3
CONECT    3    5
END
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SMILES for HMDB0002077 (Chlorite)

O[Cl+]O
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INCHI for HMDB0002077 (Chlorite)

InChI=1S/ClH2O2/c2-1-3/h2-3H/q+1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[ClO2](-)HMDB
ClO2(-)HMDB
DioxidochlorateHMDB
Sodium chloriteHMDB
Chemical FormulaClH2O2
Average Molecular Weight69.46
Monoisotopic Molecular Weight68.9737834
IUPAC Namedihydroxychloranium
Traditional Namedihydroxychloranium
CAS Registry Number14998-27-7
SMILES
O[Cl+]O
InChI Identifier
InChI=1S/ClH2O2/c2-1-3/h2-3H/q+1
InChI KeyGOROLYBFNQBLDF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as other non-metal halides. These are inorganic compounds containing 'other non-metals' and halogen.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassOther non-metal halides
Sub ClassNot Available
Direct ParentOther non-metal halides
Alternative ParentsNot Available
Substituents
  • Other non-metal halide
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point18 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.39ALOGPS
logP0.095ChemAxon
logS0.74ALOGPS
pKa (Strongest Acidic)12.22ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity11.27 m³·mol⁻¹ChemAxon
Polarizability4.81 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+112.59730932474
DeepCCS[M-H]-110.85530932474
DeepCCS[M-2H]-146.06930932474
DeepCCS[M+Na]+119.44730932474
AllCCS[M+H]+128.432859911
AllCCS[M+H-H2O]+123.932859911
AllCCS[M+NH4]+132.532859911
AllCCS[M+Na]+133.732859911
AllCCS[M-H]-173.632859911
AllCCS[M+Na-2H]-182.032859911
AllCCS[M+HCOO]-191.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ChloriteO[Cl+]O1585.1Standard polar33892256
ChloriteO[Cl+]O459.9Standard non polar33892256
ChloriteO[Cl+]O577.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Chlorite GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorite 10V, Positive-QTOFsplash10-014i-9000000000-0147514db3f7eccb2cf92019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorite 20V, Positive-QTOFsplash10-014i-9000000000-0f8038a28dc4a08ea0ac2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorite 40V, Positive-QTOFsplash10-014i-9000000000-374bb10857e9ea5b36942019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorite 10V, Positive-QTOFsplash10-014i-9000000000-8b8d0c8fa2c8cb8134c92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorite 20V, Positive-QTOFsplash10-014i-9000000000-8b8d0c8fa2c8cb8134c92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorite 40V, Positive-QTOFsplash10-014i-9000000000-8b8d0c8fa2c8cb8134c92021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022834
KNApSAcK IDNot Available
Chemspider ID170734
KEGG Compound IDC01486
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkChlorite
METLIN IDNot Available
PubChem Compound197148
PDB IDNot Available
ChEBI ID17441
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available