Hmdb loader

Showing metabocard for Boron (HMDB0002386)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
enzymes (1) Show 1 protein
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-07-16 11:50:55 UTC
Update Date2022-03-07 02:49:15 UTC
HMDB IDHMDB0002386
Secondary Accession Numbers
  • HMDB02386
Metabolite Identification
Common NameBoron
DescriptionBoron may be an essential nutrient for animals and humans. Physiologically, this metal/element exists as an ion in the body. Dietary boron influences the activity of many metabolic enzymes, as well as the metabolism of steroid hormones and several micronutrients, including calcium, magnesium, and vitamin D. Boron may also play a role in improving arthritis, plasma lipid profiles, and brain function.
Structure
Data?1582752247
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002386 (Boron)


  Mrv0541 02231219312D          

  1  0  0  0  0  0            999 V2000
   16.0075  -14.2975    0.0000 B   0  1  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   3
M  END
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3D MOL for HMDB0002386 (Boron)

HMDB0002386
     RDKit          3D
Boron
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 B   0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  1   1   3
M  END
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3D SDF for HMDB0002386 (Boron)


  Mrv0541 02231219312D          

  1  0  0  0  0  0            999 V2000
   16.0075  -14.2975    0.0000 B   0  1  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   3
M  END
> <DATABASE_ID>
HMDB0002386

> <DATABASE_NAME>
hmdb

> <SMILES>
[B+3]

> <INCHI_IDENTIFIER>
InChI=1S/B/q+3

> <INCHI_KEY>
FRWDHMWMHYXNLW-UHFFFAOYSA-N

> <FORMULA>
B

> <MOLECULAR_WEIGHT>
10.811

> <EXACT_MASS>
11.009305466

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
boron(3+) ion

> <JCHEM_LOGP>
0.3308

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
boron(3+) ion

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0002386 (Boron)

HMDB0002386
     RDKit          3D
Boron
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 B   0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  1   1   3
M  END
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PDB for HMDB0002386 (Boron)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  B   UNK     0      29.881 -26.689   0.000  0.00  0.00           B+3
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for HMDB0002386 (Boron)

COMPND    HMDB0002386
HETATM    1  B1  UNL     1       0.000   0.000   0.000  1.00  0.00           B3+
END
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SMILES for HMDB0002386 (Boron)

[B+3]
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INCHI for HMDB0002386 (Boron)

InChI=1S/B/q+3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
b(3+)ChEBI
Boron, ion(3+)ChEBI
BHMDB
Boron metallicHMDB
Trona elemental boronHMDB
Chemical FormulaB
Average Molecular Weight10.811
Monoisotopic Molecular Weight11.009305466
IUPAC Nameboron(3+) ion
Traditional Nameboron(3+) ion
CAS Registry Number7440-42-8
SMILES
[B+3]
InChI Identifier
InChI=1S/B/q+3
InChI KeyFRWDHMWMHYXNLW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as homogeneous metalloid compounds. These are inorganic compounds containing only metal atoms,with the largest atom being a metalloid atom.
KingdomInorganic compounds
Super ClassHomogeneous metal compounds
ClassHomogeneous metalloid compounds
Sub ClassNot Available
Direct ParentHomogeneous metalloid compounds
Alternative ParentsNot Available
Substituents
  • Homogeneous metalloid
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point2076 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.33ChemAxon
Physiological Charge3ChemAxon
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
Boron[B+3]675.2Standard polar33892256
Boron[B+3]199.7Standard non polar33892256
Boron[B+3]64.9Semi standard non polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Saliva
  • Urine
Tissue Locations
  • Kidney
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified2.00-18.0 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified23.0 (0.0 - 116.0) uMChildren (1-13 years old)BothNormal
    • Geigy Scientific ...
 details
Cerebrospinal Fluid (CSF)Detected and Quantified3587 +/- 1093 uMAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected and Quantified1623.87 +/- 494.41 uMAdult (>18 years old)BothNormal
    • Zerihun T. Dame, ...
 details
UrineDetected and Quantified161.14(39.58-543.63) umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified5.92 umol/mmol creatinineAdult (>18 years old)BothNormal
    • Geigy Scientific ...
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003575
KNApSAcK IDC00000601
Chemspider ID4574026
KEGG Compound IDC06266
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBoron
METLIN IDNot Available
PubChem Compound5460517
PDB IDNot Available
ChEBI ID30168
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Hunt CD, Butte NF, Johnson LK: Boron concentrations in milk from mothers of exclusively breast-fed healthy full-term infants are stable during the first four months of lactation. J Nutr. 2005 Oct;135(10):2383-6. [PubMed:16177200 ]
  2. Devirian TA, Volpe SL: The physiological effects of dietary boron. Crit Rev Food Sci Nutr. 2003;43(2):219-31. [PubMed:12705642 ]
  3. Nielsen FH, Penland JG: Boron deprivation alters rat behaviour and brain mineral composition differently when fish oil instead of safflower oil is the diet fat source. Nutr Neurosci. 2006 Feb-Apr;9(1-2):105-12. [PubMed:16910176 ]

Enzymes

Enzyme Details
1. Sodium bicarbonate transporter-like protein 11
General function:
Involved in anion transport
Specific function:
Transporter which plays an important role in sodium-mediated fluid transport in different organs. Prevents severe morphological changes of the cornea caused by increased sodium chloride concentrations in the stroma. In the inner ear, is involved in transport of potassium through the fibrocyte layer to the stria vascularis and is essential for the generation of the endocochlear potential but not for regulation of potassium concentrations in the endolymph. In the kidney, is essential for urinary concentration, mediates a sodium flux into the thin descending limb of Henle loop to allow countercurrent multiplication by osmotic equilibration (By similarity). Involved in borate homeostasis. In the absence of borate, it functions as a Na(+) and OH(-)(H(+)) channel. In the presence of borate functions as an electrogenic Na(+) coupled borate cotransporter.
Gene Name:
SLC4A11
Uniprot ID:
Q8NBS3
Molecular weight:
98180.24