Summary

IMPPAT Phytochemical identifier: IMPHY007365

Phytochemical name: Phytic acid

Synonymous chemical names:
phytate, phytic acid, phytic-acid, phytin

External chemical identifiers:
CID:890, ChEMBL:CHEMBL2005481, ZINC:ZINC000008214655, SureChEMBL:SCHEMBL136587, MolPort-009-684-956

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Chemical structure information

SMILES:
OP(=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

InChI:
InChI=1S/C6H18O24P6/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)

InChIKey:
IMQLKJBTEOYOSI-UHFFFAOYSA-N

DeepSMILES:
OP=O)OCCOP=O)O)O)))COP=O)O)O)))CCC6OP=O)O)O))))OP=O)O)O))))OP=O)O)O))))))))O

Functional groups:
COP(=O)(O)O

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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: Carbohydrates

NP Classifier Superclass: Polyols

NP Classifier Class: Cyclitols

NP-Likeness score: 0.351

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Chemical structure download