Summary

IMPPAT Phytochemical identifier: IMPHY013797

Phytochemical name: Calcium phytate

Synonymous chemical names:
phytins

External chemical identifiers:
CID:24495, SureChEMBL:SCHEMBL5907443

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Chemical structure information

SMILES:
[O-]P(=O)(OC1C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(C(C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2]

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

InChIKey:
WPEXVRDUEAJUGY-UHFFFAOYSA-B

DeepSMILES:
[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]

Functional groups:
COP(=O)([O-])[O-], [Ca+2]

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Alcohols and polyols

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Pseudoalkaloids

NP-Likeness score: 0.132

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Chemical structure download