Calcium phytate
PubChem CID: 24495
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| Compound Synonyms | CALCIUM PHYTATE, 7776-28-5, Phytin, Calcium fytate, 3615-82-5, PHYTIC ACID CALCIUM, 23183-60-0, Calcium-magnesium phytate, hexacalcium, (2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate, Inositol hexaphosphate calcium salt, L1WK0T5S7Z, Inositol, hexakis(dihydrogen phosphate), calcium salt (1:6), myo-, Myo-inositol, hexakis(dihydrogen phosphate), calcium salt (1:6), Calcium (1R,2r,3S,4R,5s,6S)-cyclohexane-1,2,3,4,5,6-hexayl hexakis(phosphate), Hexacalcium phytate, Phytic acid calcium salt, UNII-L1WK0T5S7Z, HSDB 962, EINECS 231-897-9, FERRONIF, CALCIUM PHYTATE [HSDB], DTXSID40998952, WPEXVRDUEAJUGY-UHFFFAOYSA-B, Inositol, hexakis(dihydrogen phosphate) calcium salt(1:6), myo-, MFCD00082315, AKOS015901408, FC12183, FC168626, FS-10467, Q27282591, Hexacalcium cyclohexane-1,2,3,4,5,6-hexayl hexakis(phosphate), hexacalcium,(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate, Calcium rel-(1R,2r,3S,4R,5s,6S)-cyclohexane-1,2,3,4,5,6-hexayl hexakis(phosphate), Calcium(1R,2r,3S,4R,5s,6S)-cyclohexane-1,2,3,4,5,6-hexaylhexakis(phosphate), MYO-INOSITOL, 1,2,3,4,5,6-HEXAKIS(DIHYDROGEN PHOSPHATE), CALCIUM SALT (1:6) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 435.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | [O-]P=O)OCCOP=O)[O-])[O-])))COP=O)[O-])[O-])))CCC6OP=O)[O-])[O-]))))OP=O)[O-])[O-]))))OP=O)[O-])[O-]))))))))[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2] |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Organooxygen compounds |
| Description | It is used as a food additive . |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 749.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hexacalcium, (2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C6H6Ca6O24P6 |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Inchi Key | WPEXVRDUEAJUGY-UHFFFAOYSA-B |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | Calcium fytate, Hexacalcium phytate, Inositol hexaphosphate calcium salt, phytins |
| Esol Class | Highly soluble |
| Functional Groups | COP(=O)([O-])[O-], [Ca+2] |
| Compound Name | Calcium phytate |
| Exact Mass | 887.543 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 887.543 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 888.4 |
| Gi Absorption | False |
| Covalent Unit Count | 7.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C6H18O24P6.6Ca/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), , , , , , /q, 6*+2/p-12 |
| Smiles | C1(C(C(C(C(C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2] |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Cicer Arietinum (Plant) Rel Props:Reference:ISBN:9788172363178