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Molecule
Phytin
CAS: 3615-82-5 · C6H18CaMgO24P6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3615-82-5
- Molecular Formula
- C6H18CaMgO24P6
- Molecular Mass
- 724.41 g/mol
Identifiers
CAS Registry 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.[Ca].[Mg]
InChI Key
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-;;
Names and Synonyms
- Phytin Common Name
- myo-Inositol, 1,2,3,4,5,6-hexakis(dihydrogen phosphate), calcium magnesium salt (1:?:?) Synonym
- Inositol, hexakis(dihydrogen phosphate) calcium magnesium salt, myo- Synonym
- Phytin Synonym
- myo-Inositol, hexakis(dihydrogen phosphate), calcium magnesium salt Synonym
- Eviunis Synonym
- Inophosphan Synonym
- Inositocalcium Synonym
- Phosbiose Synonym
- Forglesan Synonym
- Fosforo De Angeli Synonym
- Phytocalcium Synonym
- Phytophosphine Synonym
- Calcium-magnesium phytate Synonym
- Ca-Mg phytate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 724.41 g/mol | CAS Common Chemistry |
| 724.4130000000004 g/mol | RDKit | |
| 724.413 g/mol | RDKit | |
| 728.445 g/mol | chempirical lib | |
| Canonical SMILES | [Mg].[Ca].O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O | CAS Common Chemistry |
| 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-;; | CAS Common Chemistry |
| InChI Key | InChIKey=JGBZRJFTDUJBPH-XPJYOAAYNA-N | CAS Common Chemistry |
| Name | Phytin | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 12 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 400.56000000000006 Ų | RDKit |
| 400.56 Ų | RDKit | |
| LogP | -3.8942000000000005 | RDKit |
| -3.8942 | RDKit | |
| Molar Refractivity | 113.01059999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 723.809003916 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 724.41 g/mol. Edit any field — others recompute live.
