PHYTIN

Structure

2D structure of PHYTIN
2D structure
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3D model

Drawn and modelled with RDKit, 3D viewer 3Dmol.js.

Names and identifiers

Name

PHYTIN

IUPAC name

calcium magnesium (1R,2R,3R,4S,5R,6R)-5,6-bis(phosphonooxy)cyclohexane-1,2,3,4-tetrayl tetrakis(hydrogen phosphate)

SMILES

[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O[P](=O)(O)[O-])O[P](=O)(O)[O-])O[P](=O)(O)[O-])O[P](=O)(O)[O-])O[P](=O)(O)O)O[P](=O)(O)O.[Mg++].[Ca++]

General information

Molecular formula

C6H14CaMgO24P6

Molecular weight

720.38 g/mol

Monoisotopic mass

719.7777 Da

Classification

Pathway:
Superclass:
Class:
Glycoside:
No

Chemical classification: NPClassifier (Kim et al., 2021)

Plants with the compound

Plant Plant part Amount Reference
Daucus carota L. root 52700 ppm
Duke, James A. 1992. Handbook of phytochemical constituents of GRAS herbs and other economic plants. Boca Raton, FL. CRC Press.
Portulaca oleracea L. - 4-40 ppm
Duke, James A. 1992. Handbook of phytochemical constituents of GRAS herbs and other economic plants. Boca Raton, FL. CRC Press.
Prunus persica (L.) Batsch bark 9 ppm
Duke, James A. 1992. Handbook of phytochemical constituents of GRAS herbs and other economic plants. Boca Raton, FL. CRC Press.