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Showing metabocard for Manganese (HMDB0001333)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-08-16 13:22:34 UTC
Update Date2022-03-07 02:49:09 UTC
HMDB IDHMDB0001333
Secondary Accession Numbers
  • HMDB01333
Metabolite Identification
Common NameManganese
DescriptionManganese is an essential trace nutrient in all forms of life. Physiologically, it. exists as an ion in the body. It is concentrated in cell mitochondria, mostly in the pituitary gland, liver, pancreas, kidney, and bone, influences the synthesis of mucopolysaccharides, stimulates hepatic synthesis of cholesterol and fatty acids, and is a cofactor in many enzymes, including arginase and alkaline phosphatase in the liver.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001333 (Manganese)

  Mrv1652309042000212D          

  1  0  0  0  0  0            999 V2000
   14.2183  -17.5908    0.0000 Mn  0  2  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   2
M  END
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3D MOL for HMDB0001333 (Manganese)

HMDB0001333
     RDKit          3D
Manganese
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Mn  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  1   1   2
M  END
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3D SDF for HMDB0001333 (Manganese)

  Mrv1652309042000212D          

  1  0  0  0  0  0            999 V2000
   14.2183  -17.5908    0.0000 Mn  0  2  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   2
M  END
> <DATABASE_ID>
HMDB0001333

> <DATABASE_NAME>
hmdb

> <SMILES>
[Mn++]

> <INCHI_IDENTIFIER>
InChI=1S/Mn/q+2

> <INCHI_KEY>
WAEMQWOKJMHJLA-UHFFFAOYSA-N

> <FORMULA>
Mn

> <MOLECULAR_WEIGHT>
54.938

> <EXACT_MASS>
54.938049636

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
manganese(2+) ion

> <JCHEM_LOGP>
-0.156

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
3.55

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.09

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
0.0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
manganese(2+) ion

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0001333 (Manganese)

HMDB0001333
     RDKit          3D
Manganese
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Mn  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  1   1   2
M  END
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PDB for HMDB0001333 (Manganese)

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1 Mn   UNK     0      26.541 -32.836   0.000  0.00  0.00          Mn+2
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for HMDB0001333 (Manganese)

COMPND    HMDB0001333
HETATM    1 MN1  UNL     1       0.000   0.000   0.000  1.00  0.00          MN2+
END
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SMILES for HMDB0001333 (Manganese)

[Mn++]
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INCHI for HMDB0001333 (Manganese)

InChI=1S/Mn/q+2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
MANGANESE (II) ionChEBI
Manganese(II)ChEBI
Manganese, ion (MN2+)ChEBI
Manganous ionChEBI
MN(II)ChEBI
MN(2+)ChEBI
MN2+ChEBI
Chemical FormulaMn
Average Molecular Weight54.938
Monoisotopic Molecular Weight54.938049636
IUPAC Namemanganese(2+) ion
Traditional Namemanganese(2+) ion
CAS Registry Number7439-96-5
SMILES
[Mn++]
InChI Identifier
InChI=1S/Mn/q+2
InChI KeyWAEMQWOKJMHJLA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as homogeneous transition metal compounds. These are inorganic compounds containing only metal atoms,with the largest atom being a transition metal atom.
KingdomInorganic compounds
Super ClassHomogeneous metal compounds
ClassHomogeneous transition metal compounds
Sub ClassNot Available
Direct ParentHomogeneous transition metal compounds
Alternative ParentsNot Available
Substituents
  • Homogeneous transition metal
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point1244 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.16ChemAxon
pKa (Strongest Acidic)3.09ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity0 m³·mol⁻¹ChemAxon
Polarizability1.78 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Manganese[Mn++]708.4Standard polar33892256
Manganese[Mn++]272.1Standard non polar33892256
Manganese[Mn++]53.7Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Manganese 10V, Positive-QTOFsplash10-0a4i-9000000000-6f3891a406ae3fe4f8832015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Manganese 20V, Positive-QTOFsplash10-0a4i-9000000000-6f3891a406ae3fe4f8832015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Manganese 40V, Positive-QTOFsplash10-0a4i-9000000000-6f3891a406ae3fe4f8832015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Manganese 10V, Negative-QTOFsplash10-0udi-9000000000-c3110d268939143a5f802015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Manganese 20V, Negative-QTOFsplash10-0udi-9000000000-c3110d268939143a5f802015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Manganese 40V, Negative-QTOFsplash10-0udi-9000000000-c3110d268939143a5f802015-09-15Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Saliva
  • Urine
Tissue Locations
  • Basal Ganglia
  • Brain
  • Hair
  • Liver
Pathways
Normal Concentrations
Abnormal Concentrations
Associated Disorders and Diseases
Disease References
Multiple sclerosis
  1. Forte G, Visconti A, Santucci S, Ghazaryan A, Figa-Talamanca L, Cannoni S, Bocca B, Pino A, Violante N, Alimonti A, Salvetti M, Ristori G: Quantification of chemical elements in blood of patients affected by multiple sclerosis. Ann Ist Super Sanita. 2005;41(2):213-6. [PubMed:16244395 ]
Parkinson's disease
  1. Forte G, Alimonti A, Pino A, Stanzione P, Brescianini S, Brusa L, Sancesario G, Violante N, Bocca B: Metals and oxidative stress in patients with Parkinson's disease. Ann Ist Super Sanita. 2005;41(2):189-95. [PubMed:16244392 ]
  2. Hozumi I, Hasegawa T, Honda A, Ozawa K, Hayashi Y, Hashimoto K, Yamada M, Koumura A, Sakurai T, Kimura A, Tanaka Y, Satoh M, Inuzuka T: Patterns of levels of biological metals in CSF differ among neurodegenerative diseases. J Neurol Sci. 2011 Apr 15;303(1-2):95-9. doi: 10.1016/j.jns.2011.01.003. Epub 2011 Feb 2. [PubMed:21292280 ]
Hypermanganesemia with dystonia 1
  1. Tuschl K, Mills PB, Parsons H, Malone M, Fowler D, Bitner-Glindzicz M, Clayton PT: Hepatic cirrhosis, dystonia, polycythaemia and hypermanganesaemia--a new metabolic disorder. J Inherit Metab Dis. 2008 Apr;31(2):151-63. doi: 10.1007/s10545-008-0813-1. Epub 2008 Apr 4. [PubMed:18392750 ]
  2. Mukhtiar K, Ibrahim S, Tuschl K, Mills P: Hypermanganesemia with Dystonia, Polycythemia and Cirrhosis (HMDPC) due to mutation in the SLC30A10 gene. Brain Dev. 2016 Oct;38(9):862-5. doi: 10.1016/j.braindev.2016.04.005. Epub 2016 Apr 23. [PubMed:27117033 ]
  3. Gospe SM Jr, Caruso RD, Clegg MS, Keen CL, Pimstone NR, Ducore JM, Gettner SS, Kreutzer RA: Paraparesis, hypermanganesaemia, and polycythaemia: a novel presentation of cirrhosis. Arch Dis Child. 2000 Nov;83(5):439-42. [PubMed:11040156 ]
Hypermanganesemia with dystonia 2
  1. Tuschl K, Meyer E, Valdivia LE, Zhao N, Dadswell C, Abdul-Sada A, Hung CY, Simpson MA, Chong WK, Jacques TS, Woltjer RL, Eaton S, Gregory A, Sanford L, Kara E, Houlden H, Cuno SM, Prokisch H, Valletta L, Tiranti V, Younis R, Maher ER, Spencer J, Straatman-Iwanowska A, Gissen P, Selim LA, Pintos-Morell G, Coroleu-Lletget W, Mohammad SS, Yoganathan S, Dale RC, Thomas M, Rihel J, Bodamer OA, Enns CA, Hayflick SJ, Clayton PT, Mills PB, Kurian MA, Wilson SW: Mutations in SLC39A14 disrupt manganese homeostasis and cause childhood-onset parkinsonism-dystonia. Nat Commun. 2016 May 27;7:11601. doi: 10.1038/ncomms11601. [PubMed:27231142 ]
Alzheimer's disease
  1. Molina JA, Jimenez-Jimenez FJ, Aguilar MV, Meseguer I, Mateos-Vega CJ, Gonzalez-Munoz MJ, de Bustos F, Porta J, Orti-Pareja M, Zurdo M, Barrios E, Martinez-Para MC: Cerebrospinal fluid levels of transition metals in patients with Alzheimer's disease. J Neural Transm (Vienna). 1998;105(4-5):479-88. [PubMed:9720975 ]
  2. Bocca B, Forte G, Petrucci F, Pino A, Marchione F, Bomboi G, Senofonte O, Giubilei F, Alimonti A: Monitoring of chemical elements and oxidative damage in patients affected by Alzheimer's disease. Ann Ist Super Sanita. 2005;41(2):197-203. [PubMed:16244393 ]
  3. Hozumi I, Hasegawa T, Honda A, Ozawa K, Hayashi Y, Hashimoto K, Yamada M, Koumura A, Sakurai T, Kimura A, Tanaka Y, Satoh M, Inuzuka T: Patterns of levels of biological metals in CSF differ among neurodegenerative diseases. J Neurol Sci. 2011 Apr 15;303(1-2):95-9. doi: 10.1016/j.jns.2011.01.003. Epub 2011 Feb 2. [PubMed:21292280 ]
Amyotrophic lateral sclerosis
  1. Hozumi I, Hasegawa T, Honda A, Ozawa K, Hayashi Y, Hashimoto K, Yamada M, Koumura A, Sakurai T, Kimura A, Tanaka Y, Satoh M, Inuzuka T: Patterns of levels of biological metals in CSF differ among neurodegenerative diseases. J Neurol Sci. 2011 Apr 15;303(1-2):95-9. doi: 10.1016/j.jns.2011.01.003. Epub 2011 Feb 2. [PubMed:21292280 ]
Associated OMIM IDs
  • 126200 (Multiple sclerosis)
  • 168600 (Parkinson's disease)
  • 613280 (Hypermanganesemia with dystonia 1)
  • 617013 (Hypermanganesemia with dystonia 2)
  • 104300 (Alzheimer's disease)
  • 105400 (Amyotrophic lateral sclerosis)
DrugBank IDDB06757
Phenol Explorer Compound IDNot Available
FooDB IDFDB031005
KNApSAcK IDNot Available
Chemspider ID25916
KEGG Compound IDC19610
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkManganese
METLIN IDNot Available
PubChem Compound27854
PDB IDNot Available
ChEBI ID29035
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00000315
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References

Only showing the first 10 proteins. There are 194 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Acetyl-CoA carboxylase 2
General function:
Involved in acetyl-CoA carboxylase activity
Specific function:
ACC-beta may be involved in the provision of malonyl-CoA or in the regulation of fatty acid oxidation, rather than fatty acid biosynthesis. Carries out three functions: biotin carboxyl carrier protein, biotin carboxylase and carboxyltransferase.
Gene Name:
ACACB
Uniprot ID:
O00763
Molecular weight:
276538.575
Enzyme Details
2. Pyruvate carboxylase, mitochondrial
General function:
Involved in catalytic activity
Specific function:
Pyruvate carboxylase catalyzes a 2-step reaction, involving the ATP-dependent carboxylation of the covalently attached biotin in the first step and the transfer of the carboxyl group to pyruvate in the second. Catalyzes in a tissue specific manner, the initial reactions of glucose (liver, kidney) and lipid (adipose tissue, liver, brain) synthesis from pyruvate.
Gene Name:
PC
Uniprot ID:
P11498
Molecular weight:
129632.565
Enzyme Details
3. Acetyl-CoA carboxylase 1
General function:
Involved in acetyl-CoA carboxylase activity
Specific function:
Catalyzes the rate-limiting reaction in the biogenesis of long-chain fatty acids. Carries out three functions: biotin carboxyl carrier protein, biotin carboxylase and carboxyltransferase.
Gene Name:
ACACA
Uniprot ID:
Q13085
Molecular weight:
269997.01
Enzyme Details
4. Arginase-1
General function:
Involved in arginase activity
Specific function:
Not Available
Gene Name:
ARG1
Uniprot ID:
P05089
Molecular weight:
34734.655
Enzyme Details
5. Beta-1,4-galactosyltransferase 2
General function:
Involved in transferase activity, transferring glycosyl groups
Specific function:
Responsible for the synthesis of complex-type N-linked oligosaccharides in many glycoproteins as well as the carbohydrate moieties of glycolipids. Can produce lactose.
Gene Name:
B4GALT2
Uniprot ID:
O60909
Molecular weight:
41971.815
Enzyme Details
6. Beta-1,4-galactosyltransferase 1
General function:
Involved in transferase activity, transferring glycosyl groups
Specific function:
The Golgi complex form catalyzes the production of lactose in the lactating mammary gland and could also be responsible for the synthesis of complex-type N-linked oligosaccharides in many glycoproteins as well as the carbohydrate moieties of glycolipids. The cell surface form functions as a recognition molecule during a variety of cell to cell and cell to matrix interactions, as those occurring during development and egg fertilization, by binding to specific oligosaccharide ligands on opposing cells or in the extracellular matrix.
Gene Name:
B4GALT1
Uniprot ID:
P15291
Molecular weight:
43919.895
Enzyme Details
7. Globoside alpha-1,3-N-acetylgalactosaminyltransferase 1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
Catalyzes the formation of some glycolipid via the addition of N-acetylgalactosamine (GalNAc) in alpha-1,3-linkage to some substrate. Glycolipids probably serve for adherence of some pathogens
Gene Name:
GBGT1
Uniprot ID:
Q8N5D6
Molecular weight:
40126.9
Enzyme Details
8. Aminopeptidase N
General function:
Involved in proteolysis
Specific function:
Broad specificity aminopeptidase. Plays a role in the final digestion of peptides generated from hydrolysis of proteins by gastric and pancreatic proteases. May play a critical role in the pathogenesis of cholesterol gallstone disease. May be involved in the metabolism of regulatory peptides of diverse cell types, responsible for the processing of peptide hormones, such as angiotensin III and IV, neuropeptides, and chemokines. Found to cleave antigen peptides bound to major histocompatibility complex class II molecules of presenting cells and to degrade neurotransmitters at synaptic junctions. Is also implicated as a regulator of IL-8 bioavailability in the endometrium, and therefore may contribute to the regulation of angiogenesis. Is used as a marker for acute myeloid leukemia and plays a role in tumor invasion. In case of human coronavirus 229E (HCoV-229E) infection, serves as receptor for HCoV-229E spike glycoprotein. Mediates as well human cytomegalovirus (HCMV) infection.
Gene Name:
ANPEP
Uniprot ID:
P15144
Molecular weight:
Not Available
Enzyme Details
9. High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A
General function:
Involved in catalytic activity
Specific function:
Hydrolyzes the second messenger cAMP, which is a key regulator of many important physiological processes. May be involved in maintaining basal levels of the cyclic nucleotide and/or in the cAMP regulation of germ cell development.
Gene Name:
PDE8A
Uniprot ID:
O60658
Molecular weight:
86047.88
Enzyme Details
10. Bis(5'-adenosyl)-triphosphatase
General function:
Involved in catalytic activity
Specific function:
Cleaves A-5'-PPP-5'A to yield AMP and ADP. Possible tumor suppressor for specific tissues.
Gene Name:
FHIT
Uniprot ID:
P49789
Molecular weight:
16858.11

Only showing the first 10 proteins. There are 194 proteins in total.

Show all enzymes and transporters