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90940-73-1 molecular structure
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{[2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid barium dihydride

ChemBase ID: 134393
Molecular Formular: C6H18BaO24P6
Molecular Mass: 797.362286
Monoisotopic Mass: 797.76661824
SMILES and InChIs

SMILES:
C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O.[Ba]
Canonical SMILES:
OP(=O)(OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O.[Ba]
InChI:
InChI=1S/C6H18O24P6.Ba/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);
InChIKey:
XCYNFNMVMQAUOY-UHFFFAOYSA-N

Cite this record

CBID:134393 http://www.chembase.cn/molecule-134393.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid barium dihydride
IUPAC Traditional name
phytic acid barium dihydride
Synonyms
Inositol hexakisphosphate
Inositol hexaphosphoric acid
InsP6
Phytic acid hexabarium salt
肌醇六(磷酸二氢酯)
植酸 六钡盐
CAS Number
90940-73-1
MDL Number
MFCD00082314
PubChem SID
24898278
162228669
PubChem CID
16219837

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P2148 external link Add to cart Please log in.
Data Source Data ID
PubChem 16219837 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.1432375  H Acceptors 18 
H Donor 12  LogD (pH = 5.5) -14.68515 
LogD (pH = 7.4) -20.04918  Log P -4.523406 
Molar Refractivity 101.0124 cm3 Polarizability 43.2179 Å3
Polar Surface Area 400.56 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Biological Source
from corn expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P2148 external link
Biochem/physiol Actions
Phytic acid is present in all eukaryotic cells. In plants, it is known to function as a [PO4]3- storage depot and precursor for other inositol phosphates and pyrophosphates. Its high surface negative charge makes it a potent chelator of divalent and trivalent cations in vitro, and it is most likely associated with Ca2+ or Mg2+ ions in vivo. In yeast, phytic acid acts with the nuclear pore protein Gle1 to regulate the nuclear export of mRNA by coactivating the RNA-dependent ATPase activity of DExD-box protein 5 (Dbp5).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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