chempirical

Phytin

C6H14CaMgO24P6CAS 3615-82-5720.38 g/mol

Open in Covalent MOL file
O−PO−OOOPO−O−OOPOOHOHOPOHOOHOPOHOHOOPOOHHOMg2+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

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]
InChIKey
JGBZRJFTDUJBPH-XPJYOAAYNA-N
InChI
InChI=1/C6H18O24P6.Ca.Mg/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-;;

Weigh it out

Type any one amount. The others follow from the molar mass.

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

Similar compounds

Potassium (1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl phosphate129832-03-771 % similar Phytic acid83-86-354 % similar Sodium phytate14306-25-346 % similar Iron(III) pyrophosphate10058-44-340 % 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

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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