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Showing metabocard for Boric acid (H3BO3) (HMDB0035731)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:44:48 UTC
Update Date2023-02-21 17:24:53 UTC
HMDB IDHMDB0035731
Secondary Accession Numbers
  • HMDB35731
Metabolite Identification
Common NameBoric acid (H3BO3)
DescriptionBoric acid (H3BO3), also known as H3BO3 or [b(OH)3], belongs to the class of inorganic compounds known as miscellaneous borates. These are inorganic compounds in which the largest metallic oxoanion is borate, to which either no atom or a non metal atom is bonded. Boric acid (H3BO3) exists in all living organisms, ranging from bacteria to humans. Boric acid (H3BO3) is found, on average, in the highest concentration within pomegranates (Punica granatum). Boric acid (H3BO3) has also been detected, but not quantified in, a few different foods, such as figs (Ficus carica), french plantains (Musa X paradisiaca), and redcurrants (Ribes rubrum). This could make boric acid (H3bo3) a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Boric acid (H3BO3).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035731 (Boric acid (H3BO3))


  Mrv1652305052017402D          

  4  3  0  0  0  0            999 V2000
    0.0409    0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -0.2064    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015   -0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
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3D MOL for HMDB0035731 (Boric acid (H3BO3))

HMDB0035731
     RDKit          3D
Boric acid (H3BO3)
  7  6  0  0  0  0  0  0  0  0999 V2000
   -1.1657   -0.6528    0.4087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0193    0.0246   -0.2381 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563   -0.8568   -0.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426    1.3687    0.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -1.0028   -0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217   -0.9543    0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0682    2.0735   -0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  1  5  1  0
  3  6  1  0
  4  7  1  0
M  END
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3D SDF for HMDB0035731 (Boric acid (H3BO3))


  Mrv1652305052017402D          

  4  3  0  0  0  0            999 V2000
    0.0409    0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -0.2064    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015   -0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035731

> <DATABASE_NAME>
hmdb

> <SMILES>
OB(O)O

> <INCHI_IDENTIFIER>
InChI=1S/BH3O3/c2-1(3)4/h2-4H

> <INCHI_KEY>
KGBXLFKZBHKPEV-UHFFFAOYSA-N

> <FORMULA>
BH3O3

> <MOLECULAR_WEIGHT>
61.833

> <EXACT_MASS>
62.017524428

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
5.145039272251462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
boric acid

> <JCHEM_LOGP>
-0.5085999999999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.112949480128211

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.698677768419094

> <JCHEM_PKA_STRONGEST_BASIC>
-5.346305507279106

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
7.6937999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
boric acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0035731 (Boric acid (H3BO3))

HMDB0035731
     RDKit          3D
Boric acid (H3BO3)
  7  6  0  0  0  0  0  0  0  0999 V2000
   -1.1657   -0.6528    0.4087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0193    0.0246   -0.2381 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563   -0.8568   -0.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426    1.3687    0.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -1.0028   -0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217   -0.9543    0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0682    2.0735   -0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  1  5  1  0
  3  6  1  0
  4  7  1  0
M  END
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PDB for HMDB0035731 (Boric acid (H3BO3))

HEADER    PROTEIN                                 05-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-MAY-20         0                                  
HETATM    1  O   UNK     0       0.076   1.155   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       1.309  -1.155   0.000  0.00  0.00           O+0
HETATM    3  B   UNK     0       0.076  -0.385   0.000  0.00  0.00           B+0
HETATM    4  O   UNK     0      -1.309  -1.155   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    3                                                            
CONECT    3    1    2    4                                                  
CONECT    4    3                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0035731 (Boric acid (H3BO3))

COMPND    HMDB0035731
HETATM    1  O1  UNL     1      -1.166  -0.653   0.409  1.00  0.00           O  
HETATM    2  B1  UNL     1      -0.019   0.025  -0.238  1.00  0.00           B  
HETATM    3  O2  UNL     1       1.156  -0.857  -0.402  1.00  0.00           O  
HETATM    4  O3  UNL     1       0.243   1.369   0.318  1.00  0.00           O  
HETATM    5  H1  UNL     1      -1.804  -1.003  -0.256  1.00  0.00           H  
HETATM    6  H2  UNL     1       1.522  -0.954   0.526  1.00  0.00           H  
HETATM    7  H3  UNL     1       0.068   2.074  -0.356  1.00  0.00           H  
CONECT    1    2    5
CONECT    2    3    4
CONECT    3    6
CONECT    4    7
END
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SMILES for HMDB0035731 (Boric acid (H3BO3))

OB(O)O
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INCHI for HMDB0035731 (Boric acid (H3BO3))

InChI=1S/BH3O3/c2-1(3)4/h2-4H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[b(OH)3]ChEBI
b(OH)3ChEBI
Boron trihydroxideChEBI
H3BO3ChEBI
Orthoboric acidChEBI
OrthobateGenerator
Orthobic acidGenerator
bate (H3BO3)Generator
bic acid (H3BO3)Generator
bateGenerator, HMDB
bic acidGenerator, HMDB
(10b)Orthoboric acidHMDB
1332-77-0 (Di-potassium salt)HMDB
Acidum boricumHMDB
Ant flipHMDB
Basilit bHMDB
BluboroHMDB
Boracic acidHMDB
BorateHMDB
Borate (b4O7(2-))HMDB
boric acid (BH3O3)HMDB
boric acid (H310BO3)HMDB
boric acid (JP15/nf)HMDB
boric acid, AcsHMDB
BorofaxHMDB
Boron hydroxideHMDB
Collyrium eye washHMDB
Dr.'S 1 flea terminator DFHMDB
Dr.'S 1 flea terminator dfpboHMDB
Dr.'S 1 flea terminator DTHMDB
Dr.'S 1 flea terminator dtpboHMDB
Flea prufeHMDB
Heptaoxotetra-borate(2-)HMDB
Homberg'S saltHMDB
Hydrogen orthoborateHMDB
Kill-OFFHMDB
Kjel-sorbHMDB
Orthboric acidHMDB
Orthoboric acid (b(OH)3)HMDB
Orthoboric acid (H3bo3)HMDB
Super flea eliminatorHMDB
TetraborateHMDB
Three elephantHMDB
TrihydroxidoboronHMDB
TrihydroxyboraneHMDB
TrihydroxyboroneHMDB
Boron oxide hydroxideMeSH
Chemical FormulaBH3O3
Average Molecular Weight61.833
Monoisotopic Molecular Weight62.017524428
IUPAC Nameboric acid
Traditional Nameboric acid
CAS Registry Number10043-35-3
SMILES
OB(O)O
InChI Identifier
InChI=1S/BH3O3/c2-1(3)4/h2-4H
InChI KeyKGBXLFKZBHKPEV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as miscellaneous borates. These are inorganic compounds in which the largest metallic oxoanion is borate, to which either no atom or a non metal atom is bonded.
KingdomInorganic compounds
Super ClassMixed metal/non-metal compounds
ClassMiscellaneous mixed metal/non-metals
Sub ClassMiscellaneous metallic oxoanionic compounds
Direct ParentMiscellaneous borates
Alternative Parents
Substituents
  • Borate
  • Inorganic salt
  • Inorganic metalloid salt
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point171 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility50 mg/mL at 25 °CNot Available
LogP0.18Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.51ChemAxon
pKa (Strongest Acidic)8.7ChemAxon
pKa (Strongest Basic)-5.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity7.69 m³·mol⁻¹ChemAxon
Polarizability5.15 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]+108.032859911
AllCCS[M+H-H2O]+103.532859911
AllCCS[M+NH4]+112.232859911
AllCCS[M+Na]+113.532859911
AllCCS[M-H]-134.732859911
AllCCS[M+Na-2H]-141.632859911
AllCCS[M+HCOO]-149.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Boric acid (H3BO3)OB(O)O2097.1Standard polar33892256
Boric acid (H3BO3)OB(O)O664.5Standard non polar33892256
Boric acid (H3BO3)OB(O)O706.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Boric acid (H3BO3) GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-bbc2ef0502723cb1626e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Boric acid (H3BO3) 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 (H3BO3) 10V, Positive-QTOFsplash10-03di-9000000000-677c9c32b74aec8966ea2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Boric acid (H3BO3) 20V, Positive-QTOFsplash10-03di-9000000000-b1e9faff0539b871c6d22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Boric acid (H3BO3) 40V, Positive-QTOFsplash10-03di-9000000000-62bf52315368ab01f8d02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Boric acid (H3BO3) 10V, Negative-QTOFsplash10-03di-9000000000-83fb7281cdb2fa8b99022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Boric acid (H3BO3) 20V, Negative-QTOFsplash10-03di-9000000000-eb0715d970431bb2a1b32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Boric acid (H3BO3) 40V, Negative-QTOFsplash10-03di-9000000000-08dde90327520c636be42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Boric acid (H3BO3) 10V, Negative-QTOFsplash10-03di-9000000000-d95e5a34493d97f7c66d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Boric acid (H3BO3) 20V, Negative-QTOFsplash10-0006-9000000000-ecbfa201dcffb03056552021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Boric acid (H3BO3) 40V, Negative-QTOFsplash10-0006-9000000000-ecbfa201dcffb03056552021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Boric acid (H3BO3) 10V, Positive-QTOFsplash10-03di-9000000000-773da64ed7032162af7c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Boric acid (H3BO3) 20V, Positive-QTOFsplash10-03di-9000000000-5cedca1f65055425d1972021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Boric acid (H3BO3) 40V, Positive-QTOFsplash10-0002-9000000000-58e0888a4c1b340a5d822021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDDB11326
Phenol Explorer Compound IDNot Available
FooDB IDFDB014459
KNApSAcK IDNot Available
Chemspider ID7346
KEGG Compound IDC12486
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBoric acid
METLIN IDNot Available
PubChem Compound7628
PDB IDNot Available
ChEBI ID33118
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.. .