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Showing metabocard for Boric acid (HBO2) (HMDB0034769)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 19:40:34 UTC
Update Date2022-03-07 02:54:14 UTC
HMDB IDHMDB0034769
Secondary Accession Numbers
  • HMDB34769
Metabolite Identification
Common NameBoric acid (HBO2)
DescriptionBoric acid (HBO2), also known as bate (hbo2) or bic acid (hbo2), belongs to the class of inorganic compounds known as metalloid oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is a metalloid. Based on a literature review very few articles have been published on Boric acid (HBO2).
Structure
Data?1563862616
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034769 (Boric acid (HBO2))


  Mrv0541 05061308032D          

  3  2  0  0  0  0            999 V2000
    1.9520   -1.1270    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
M  END
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3D MOL for HMDB0034769 (Boric acid (HBO2))

HMDB0034769
     RDKit          3D
Boric acid (HBO2)
  4  3  0  0  0  0  0  0  0  0999 V2000
    2.2529    0.2523   -0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219   -0.3545    0.1521 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0472   -0.3040   -0.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276    0.4062    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
M  END
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3D SDF for HMDB0034769 (Boric acid (HBO2))


  Mrv0541 05061308032D          

  3  2  0  0  0  0            999 V2000
    1.9520   -1.1270    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034769

> <DATABASE_NAME>
hmdb

> <SMILES>
OB=O

> <INCHI_IDENTIFIER>
InChI=1S/BHO2/c2-1-3/h2H

> <INCHI_KEY>
VGTPKLINSHNZRD-UHFFFAOYSA-N

> <FORMULA>
BHO2

> <MOLECULAR_WEIGHT>
43.818

> <EXACT_MASS>
44.006959742

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
3.4295616213056226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oxoborinic acid

> <JCHEM_LOGP>
0.21240000000000014

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
4.0075

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
oxoborinic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0034769 (Boric acid (HBO2))

HMDB0034769
     RDKit          3D
Boric acid (HBO2)
  4  3  0  0  0  0  0  0  0  0999 V2000
    2.2529    0.2523   -0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219   -0.3545    0.1521 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0472   -0.3040   -0.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276    0.4062    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
M  END
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PDB for HMDB0034769 (Boric acid (HBO2))

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  B   UNK     0       3.644  -2.104   0.000  0.00  0.00           B+0
HETATM    2  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       4.977  -1.334   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 HMDB0034769 (Boric acid (HBO2))

COMPND    HMDB0034769
HETATM    1  O1  UNL     1       2.253   0.252  -0.060  1.00  0.00           O  
HETATM    2  B1  UNL     1       0.522  -0.355   0.152  1.00  0.00           B  
HETATM    3  O2  UNL     1      -1.047  -0.304  -0.150  1.00  0.00           O  
HETATM    4  H1  UNL     1      -1.728   0.406   0.058  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3
CONECT    3    4
END
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SMILES for HMDB0034769 (Boric acid (HBO2))

OB=O
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INCHI for HMDB0034769 (Boric acid (HBO2))

InChI=1S/BHO2/c2-1-3/h2H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
bate (HBO2)Generator
bic acid (HBO2)Generator
BHO2HMDB
boric acid?HMDB
e284HMDB
HBO2HMDB
Metaboric acidHMDB
Metaboric acid (hbo2)HMDB
OxoborinateGenerator
Chemical FormulaBHO2
Average Molecular Weight43.818
Monoisotopic Molecular Weight44.006959742
IUPAC Nameoxoborinic acid
Traditional Nameoxoborinic acid
CAS Registry Number13460-50-9
SMILES
OB=O
InChI Identifier
InChI=1S/BHO2/c2-1-3/h2H
InChI KeyVGTPKLINSHNZRD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as metalloid oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is a metalloid.
KingdomInorganic compounds
Super ClassMixed metal/non-metal compounds
ClassMetalloid organides
Sub ClassMetalloid oxides
Direct ParentMetalloid oxides
Alternative Parents
Substituents
  • Metalloid oxide
  • Inorganic oxide
  • Inorganic salt
  • Inorganic metalloid salt
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity4.01 m³·mol⁻¹ChemAxon
Polarizability3.43 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
Boric acid (HBO2)OB=O1326.3Standard polar33892256
Boric acid (HBO2)OB=O301.6Standard non polar33892256
Boric acid (HBO2)OB=O507.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Boric acid (HBO2) GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-c04b5801fd619d36a4d32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Boric acid (HBO2) GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Boric acid (HBO2) 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 - Boric acid (HBO2) 10V, Positive-QTOFsplash10-0002-9000000000-3ee404a87ca36e2cb24e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Boric acid (HBO2) 20V, Positive-QTOFsplash10-0002-9000000000-3ee404a87ca36e2cb24e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Boric acid (HBO2) 40V, Positive-QTOFsplash10-0002-9000000000-3ee404a87ca36e2cb24e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Boric acid (HBO2) 10V, Negative-QTOFsplash10-0006-9000000000-7a6f06cb561a23908e732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Boric acid (HBO2) 20V, Negative-QTOFsplash10-0006-9000000000-7a6f06cb561a23908e732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Boric acid (HBO2) 40V, Negative-QTOFsplash10-0006-9000000000-7a6f06cb561a23908e732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Boric acid (HBO2) 10V, Positive-QTOFsplash10-0002-9000000000-9e34ca4af0f22d6131ba2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Boric acid (HBO2) 20V, Positive-QTOFsplash10-0002-9000000000-9e34ca4af0f22d6131ba2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Boric acid (HBO2) 40V, Positive-QTOFsplash10-0002-9000000000-9e34ca4af0f22d6131ba2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Boric acid (HBO2) 10V, Negative-QTOFsplash10-0006-9000000000-ecbfa201dcffb03056552021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Boric acid (HBO2) 20V, Negative-QTOFsplash10-0006-9000000000-ecbfa201dcffb03056552021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Boric acid (HBO2) 40V, Negative-QTOFsplash10-0006-9000000000-ecbfa201dcffb03056552021-09-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
    • Zerihun T. Dame, ...
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013322
KNApSAcK IDNot Available
Chemspider ID22900
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24492
PDB IDNot Available
ChEBI ID30172
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 References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .