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83-86-3 molecular structure
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{[(1s,2R,3R,4S,5S,6s)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid

ChemBase ID: 176713
Molecular Formular: C6H18O24P6
Molecular Mass: 660.035286
Monoisotopic Mass: 659.86137124
SMILES and InChIs

SMILES:
[C@@H]1([C@H]([C@H]([C@H]([C@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
Canonical SMILES:
OP(=O)(O[C@@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]([C@@H]([C@@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O
InChI:
InChI=1S/C6H18O24P6/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)/t1-,2+,3-,4+,5-,6+
InChIKey:
IMQLKJBTEOYOSI-JMVOWJSSSA-N

Cite this record

CBID:176713 http://www.chembase.cn/molecule-176713.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[(1s,2R,3R,4S,5S,6s)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid
IUPAC Traditional name
[(1s,2R,3R,4S,5S,6s)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxyphosphonic acid
Synonyms
myo-Inositol 1,2,3,4,5,6-Hexakis(dihydrogen phosphate)
Alkalovert
Dermofeel PA 3
Exfoderm
Exfoderm Forte
Fytic Acid
IP6
Inositol 1,2,3,4,5,6-Hexakisphosphate
Inositol Hexakis(phosphate)
Inositol hexaphosphate
InsP6
Phyliance
RP 3000
WHL
meso-Inositol hexaphosphate
myo-Inositol hexakis(phosphate)
myo-Inositol hexaphosphate
Phytic Acid (~50% in water)
CAS Number
83-86-3
PubChem SID
164232623
PubChem CID
890

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P398700 external link Add to cart
PubChem 890 external link
Data Source Data ID Price
TRC
P398700 external link Add to cart Please log in.
Data Source Data ID
PubChem 890 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.1432375  H Acceptors 18 
H Donor 12  LogD (pH = 5.5) -14.705117 
LogD (pH = 7.4) -20.11624  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)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P398700 external link
The principal storage form of phosphorus in many plant tissues, especially bran and seeds. It has antioxidant effect as well as neuroprotective effect by chelating iron. Inositol hexakisphosphate kinase type 2 (InsP6K2), which converts phytic acid to inos

REFERENCES

REFERENCES

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  • • Nagata, E. et al.: J. Biol. Chem., 286, 26680 (2011)
  • • Sompong, U. et al.: Euphytica, 171, 389 (2011)
  • • Xu, Q. et al.: Toxicol., 245, 101 (2011)
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PATENTS

PATENTS

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INTERNET

INTERNET

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