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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
Names and Synonyms:
Phytin
myo-Inositol, 1,2,3,4,5,6-hexakis(dihydrogen phosphate), calcium magnesium salt (1:?:?)
Inositol, hexakis(dihydrogen phosphate) calcium magnesium salt, myo-
Phytin
myo-Inositol, hexakis(dihydrogen phosphate), calcium magnesium salt
Eviunis
Inophosphan
Inositocalcium
Phosbiose
Forglesan
Fosforo De Angeli
Phytocalcium
Phytophosphine
Calcium-magnesium phytate
Ca-Mg phytate
Identifiers:
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:
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-;;
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 724.41 g/mol | CAS Common Chemistry |
| 724.4130000000004 g/mol | RDKit | |
| 723.809003916 g/mol | RDKit | |
| 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 |
| LogP | -3.8942000000000005 | RDKit |
| Molar Refractivity | 113.01059999999998 | RDKit |
