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Showing metabocard for Permanganate (HMDB0001417)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2020-02-26 21:23:19 UTC
HMDB IDHMDB0001417
Secondary Accession Numbers
  • HMDB01417
Metabolite Identification
Common NamePermanganate
DescriptionPermanganate is a permanganate is a chemical compound that contains the permanganate ion (MnO4-). Because manganese is in the +7 oxidation state, the permanganate ion is a strong oxidizer. Permanganates are salts of permanganic acid. Permanganate is a strong oxidizer, and similar to perchlorate. Being a strong oxidizer it is in common use in qualitative analysis experiments involving redox reactions (permanganometry). (wikipedia). Various anions interact with human serum transferrin to the concomitant binding of iron and a synergistic anion to form the transferrin-anion-iron complex. In vitro, permanganate was found to partially inactivate transferrin. Transferrin treated with a 3:1 molar ratio of permanganate to active sites lost 74 or 67% of its iron-binding capacity, respectively. (PMID: 3028261 ). In the presence of permanganate, Mn3+ was formed and chelated by transferrin at physiological pH in cows and goats. Manganese in the divalent state, either free as Mn2+ or bound to alpha2-macroglobulin, is removed from blood plasma very efficiently by the liver. However, the manganic-transferrin complex normally found in circulation is not rapidly removed from plasma. The liver can remove large amounts of excess manganous manganese which it presumably excretes; the small essential fraction of the manganese absorbed is oxidized to the trivalent state and bound to transferrin. (PMID 60137 ).
Structure
Data?1582752199
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001417 (Permanganate)


  Mrv1652306061823272D          

  5  4  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 Mn  0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
M  END
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3D MOL for HMDB0001417 (Permanganate)

HMDB0001417
     RDKit          3D
Permanganate
  6  5  0  0  0  0  0  0  0  0999 V2000
   -1.4166   -1.4434   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375    0.0791   -0.4061 Mn  0  0  0  0  0  7  0  0  0  0  0  0
   -0.4601    0.2391    1.9005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7624    1.3944   -0.7426 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697   -0.5790   -0.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070    0.3099   -0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
M  END
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3D SDF for HMDB0001417 (Permanganate)


  Mrv1652306061823272D          

  5  4  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 Mn  0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001417

> <DATABASE_NAME>
hmdb

> <SMILES>
O[Mn](=O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/Mn.H2O.3O/h;1H2;;;/q+1;;;;/p-1

> <INCHI_KEY>
ZJBYBXHCMWGGRR-UHFFFAOYSA-M

> <FORMULA>
HMnO4

> <MOLECULAR_WEIGHT>
119.942

> <EXACT_MASS>
119.925528

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
6.311390445514114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
manganesoylol

> <JCHEM_LOGP>
-2.3404

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.000000000000001

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
6.8933

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
permanganic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0001417 (Permanganate)

HMDB0001417
     RDKit          3D
Permanganate
  6  5  0  0  0  0  0  0  0  0999 V2000
   -1.4166   -1.4434   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375    0.0791   -0.4061 Mn  0  0  0  0  0  7  0  0  0  0  0  0
   -0.4601    0.2391    1.9005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7624    1.3944   -0.7426 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697   -0.5790   -0.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070    0.3099   -0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
M  END
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PDB for HMDB0001417 (Permanganate)

HEADER    PROTEIN                                 06-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-JUN-18         0                                  
HETATM    1  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    2 Mn   UNK     0       3.080   0.000   0.000  0.00  0.00          Mn+0
HETATM    3  O   UNK     0       4.620   0.000   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.080   1.540   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       3.080  -1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0001417 (Permanganate)

COMPND    HMDB0001417
HETATM    1  O1  UNL     1      -1.417  -1.443  -0.362  1.00  0.00           O  
HETATM    2 MN1  UNL     1      -0.538   0.079  -0.406  1.00  0.00          MN  
HETATM    3  O2  UNL     1      -0.460   0.239   1.901  1.00  0.00           O  
HETATM    4  O3  UNL     1      -0.762   1.394  -0.743  1.00  0.00           O  
HETATM    5  O4  UNL     1       1.370  -0.579  -0.188  1.00  0.00           O  
HETATM    6  H1  UNL     1       1.807   0.310  -0.202  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6
END
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SMILES for HMDB0001417 (Permanganate)

O[Mn](=O)(=O)=O
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INCHI for HMDB0001417 (Permanganate)

InChI=1S/Mn.H2O.3O/h;1H2;;;/q+1;;;;/p-1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[MnO3(OH)]ChEBI
HMnO4ChEBI
Mangan(VII)-saeureChEBI
Manganic(VII) acidChEBI
PermangansaeureChEBI
UebermangansaeureChEBI
Permanganic acidGenerator
MnO4(1-)HMDB
PermanganateGenerator
Chemical FormulaHMnO4
Average Molecular Weight119.942
Monoisotopic Molecular Weight119.925528
IUPAC Namemanganesoylol
Traditional Namepermanganic acid
CAS Registry Number14333-13-2
SMILES
O[Mn](=O)(=O)=O
InChI Identifier
InChI=1S/Mn.H2O.3O/h;1H2;;;/q+1;;;;/p-1
InChI KeyZJBYBXHCMWGGRR-UHFFFAOYSA-M
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as inorganic oxides. These are inorganic chemical compounds with one or more oxygen atoms combined with another element.
KingdomInorganic compounds
Super ClassMiscellaneous inorganic compounds
ClassInorganic oxides
Sub ClassNot Available
Direct ParentInorganic oxides
Alternative Parents
Substituents
  • Inorganic oxide
  • Inorganic salt
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point240 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility64 mg/mL at 20 °CNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2.3ChemAxon
pKa (Strongest Acidic)-7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area71.44 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity6.89 m³·mol⁻¹ChemAxon
Polarizability6.31 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
AllCCS[M+H]+110.10532859911
AllCCS[M-H]-149.25832859911
AllCCS[M+H]+110.132859911
AllCCS[M+H-H2O]+106.132859911
AllCCS[M+NH4]+113.932859911
AllCCS[M+Na]+114.932859911
AllCCS[M-H]-149.332859911
AllCCS[M+Na-2H]-154.632859911
AllCCS[M+HCOO]-160.532859911

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Permanganate 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 - Permanganate 10V, Positive-QTOFsplash10-00di-0900000000-4c78fcf302fd4e9e189b2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Permanganate 20V, Positive-QTOFsplash10-00di-0900000000-42f5e304bfc5139067332019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Permanganate 40V, Positive-QTOFsplash10-00di-0900000000-98a885c6182f956c981b2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Permanganate 10V, Negative-QTOFsplash10-014i-0900000000-7d210c3730bfb61911442019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Permanganate 20V, Negative-QTOFsplash10-014i-0900000000-7d210c3730bfb61911442019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Permanganate 40V, Negative-QTOFsplash10-014i-0900000000-7d210c3730bfb61911442019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Permanganate 10V, Negative-QTOFsplash10-014i-0900000000-4b55096f3cb02093c87e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Permanganate 20V, Negative-QTOFsplash10-014i-0900000000-4b55096f3cb02093c87e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Permanganate 40V, Negative-QTOFsplash10-014i-0900000000-4b55096f3cb02093c87e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Permanganate 10V, Positive-QTOFsplash10-00di-0900000000-58962ece1e0041d8a9ff2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Permanganate 20V, Positive-QTOFsplash10-00di-0900000000-5b6629a717b8057b0c902021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Permanganate 40V, Positive-QTOFsplash10-0fk9-0900000000-1ca1228709381ded013c2021-09-22Wishart 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 IDFDB022610
KNApSAcK IDNot Available
Chemspider ID374116
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPermanganate
METLIN IDNot Available
PubChem Compound422689
PDB IDNot Available
ChEBI ID35124
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceAtanasiu, Ion A.; Lazar, Lya B.; Constantinescu, Maria. Preparation of permanganate by both direct current and alternating current anodic dissolution of manganese and its alloys. Buletinul Institutului Politehnic Gheorghe Gheorghiu-Dej Bucuresti (1967), 29(1), 49-57.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Koren R, Bernheim J, Schachter P, Schwartz A, Siegal A, Gal R: Black thyroid adenoma. Clinical, histochemical, and ultrastructural features. Appl Immunohistochem Mol Morphol. 2000 Mar;8(1):80-4. [PubMed:10937053 ]
  2. Gelmetti C: Skin cleansing in children. J Eur Acad Dermatol Venereol. 2001 Sep;15 Suppl 1:12-5. [PubMed:11720072 ]
  3. Bui CT, Rees K, Lambrinakos A, Bedir A, Cotton RG: Site-selective reactions of imperfectly matched DNA with small chemical molecules: applications in mutation detection. Bioorg Chem. 2002 Aug;30(4):216-32. [PubMed:12392702 ]
  4. Sami N, Yeh SW, Ahmed AR: Blistering diseases in the elderly: diagnosis and treatment. Dermatol Clin. 2004 Jan;22(1):73-86. [PubMed:15018011 ]
  5. Johnson TB, Cassidy DD: Unintentional ingestion of potassium permanganate. Pediatr Emerg Care. 2004 Mar;20(3):185-7. [PubMed:15094579 ]
  6. Tabatabai G, Baehring J, Hochberg FH: Primary amyloidoma of the brain parenchyma. Arch Neurol. 2005 Mar;62(3):477-80. [PubMed:15767515 ]
  7. Gajewska M, Dzierzgowska A, Pawinski T, Czerwinska K: Spectrofluorimetric assay of azathioprine and 6-mercaptopurine in human blood plasma. Acta Pol Pharm. 1992;49(4):13-6. [PubMed:16092428 ]
  8. Matsuba A, Oka K, Hoshii Y, Kawamura S, Yonekawa N, Nomura S, Ikezawa Y, Kobayashi M, Ishihara T: A case report of dystrophic localized amyloidosis that developed in the left thigh. Pathol Res Pract. 2005;201(8-9):603-8. [PubMed:16259115 ]
  9. Pasternak S, Wright BA, Walsh N: Soft tissue amyloidoma of the extremities: report of a case and review of the literature. Am J Dermatopathol. 2007 Apr;29(2):152-5. [PubMed:17414436 ]
  10. Elghetany MT, Saleem A: Methods for staining amyloid in tissues: a review. Stain Technol. 1988 Jul;63(4):201-12. [PubMed:2464206 ]
  11. Buck FS, Koss MN, Sherrod AE, Wu A, Takahashi M: Ethnic distribution of amyloidosis: an autopsy study. Mod Pathol. 1989 Jul;2(4):372-7. [PubMed:2668942 ]
  12. Silveira SR, Hadler WA: A histochemical investigation on the percutaneous absorption of vitamin D synthesized into the mammal epidermis. Acta Histochem. 1985;77(1):11-8. [PubMed:2998137 ]
  13. Chiba M, Inoue Y, Arakawa H, Masamune O, Ohkubo M: Behcet's disease associated with amyloidosis. Gastroenterol Jpn. 1987 Aug;22(4):487-95. [PubMed:3311868 ]
  14. Silverman JF, Dabbs DJ, Norris HT, Pories WJ, Legier J, Kay S: Localized primary (AL) amyloid tumor of the breast. Cytologic, histologic, immunocytochemical and ultrastructural observations. Am J Surg Pathol. 1986 Aug;10(8):539-45. [PubMed:3526931 ]
  15. Makovitzky J: Polarization optical analysis of blood cell membranes. Prog Histochem Cytochem. 1984;15(3):1-100. [PubMed:6209743 ]
  16. Gal R, Korzets A, Schwartz A, Rath-Wolfson L, Gafter U: Systemic distribution of beta 2-microglobulin-derived amyloidosis in patients who undergo long-term hemodialysis. Report of seven cases and review of the literature. Arch Pathol Lab Med. 1994 Jul;118(7):718-21. [PubMed:8024407 ]
  17. Ito S: High-performance liquid chromatography (HPLC) analysis of eu- and pheomelanin in melanogenesis control. J Invest Dermatol. 1993 Feb;100(2 Suppl):166S-171S. [PubMed:8433004 ]
  18. Saluz HP, Jost JP: Approaches to characterize protein-DNA interactions in vivo. Crit Rev Eukaryot Gene Expr. 1993;3(1):1-29. [PubMed:8439708 ]
  19. Pambuccian SE, Horyd ID, Cawte T, Huvos AG: Amyloidoma of bone, a plasma cell/plasmacytoid neoplasm. Report of three cases and review of the literature. Am J Surg Pathol. 1997 Feb;21(2):179-86. [PubMed:9042284 ]
  20. Sidoni A, Alberti PF, Bravi S, Bucciarelli E: Amyloid tumours in the soft tissues of the legs. Case report and review of the literature. Virchows Arch. 1998 Jun;432(6):563-6. [PubMed:9672199 ]
  21. Penner MH, Osuga DT, Meares CF, Feeney RE: The interaction of anions with native and phenylglyoxal-modified human serum transferrin. Arch Biochem Biophys. 1987 Jan;252(1):7-14. [PubMed:3028261 ]
  22. Gibbons RA, Dixon SN, Hallis K, Russell AM, Sansom BF, Symonds HW: Manganese metabolism in cows and goats. Biochim Biophys Acta. 1976 Aug 24;444(1):1-10. [PubMed:60137 ]