Phytin

C6H14CaMgO24P6CAS 3615-82-5720.38 g/mol

Open in Covalent MOL file
O−PO−OOOPO−O−OOPOHOOHOPOOHHOOPOOHHOOPOOHHOMg2+Ca2+
Phosphate

Properties

Molecular formula
C6H14CaMgO24P6
Molar mass
720.38 g/mol
Exact mass
719.7777 Da
logP
-3.89Crippen estimate
Polar surface area
400.6 Ų
H-bond donors / acceptors
12 / 12
Rotatable bonds
12
Stereocentres
S, S, R, S, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
3615-82-5
SMILES
[O-]P([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O.[Mg+2].[Ca+2]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

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Names and synonyms

13 names · show all
  • Myo-Inositol, 1,2,3,4,5,6-hexakis(dihydrogen phosphate), calcium magnesium salt (1:?:?)
  • Inositol, hexakis(dihydrogen phosphate) calcium magnesium salt, myo-
  • Myo-Inositol, hexakis(dihydrogen phosphate), calcium magnesium salt
  • Eviunis
  • Inophosphan
  • Inositocalcium
  • Phosbiose
  • Forglesan
  • Fosforo de angeli
  • Phytocalcium
  • Phytophosphine
  • Calcium-magnesium phytate
  • Ca-Mg phytate

Work with Phytin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Phytic acid83-86-3Free acid Sodium phytate14306-25-3Salt Potassium (1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl phosphate129832-03-7Salt, stereoisomer

Similar compounds

Calcium glycerophosphate27214-00-244 % similar Copper pyrophosphate10102-90-640 % similar Disodium pyrophosphate7758-16-940 % similar D-Myo-inositol 1,4,5-trisphosphate hexapotassium salt103476-24-039 % similar Calcium pyrophosphate7790-76-339 % similar Manganese violet10101-66-337 % similar Aluminum dihydrogen tripolyphosphate13939-25-835 % similar Sodium β-glycerophosphate819-83-033 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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