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- ChemComp-I6P: INOSITOL 1,2,3,4,5,6-HEXAKISPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: I6P
StatusStatus: Obsoleted / Replaced by: IHP
NameName: inositol 1,2,3,4,5,6-hexakisphosphate / Synonyms: MYO-INOSITOL HEXAKISPHOSPHATE
WikipediaWikipedia - Phytic acid:

Phytic acid is a six-fold dihydrogenphosphate ester of inositol (specifically, of the myo isomer), also called inositol hexaphosphate, inositol hexakisphosphate or inositol polyphosphate. At physiological pH, the phosphates are partially ionized, resulting in the phytate anion.

The phytate anion is a colorless species that has significant nutritional role as the principal storage form of phosphorus in many plant tissues, especially bran and seeds...

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Chemical information

Composition
Formula: C6H18O24P6 / Number of atoms: 54 / Formula weight: 660.035 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: I6P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XAL
History
Create componentMar 31, 2010
Modify descriptorJun 4, 2011
Modify synonymsFeb 17, 2012
Obsolete componentOct 14, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=P(OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O)(O)O
CACTVS 3.352O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
OpenEye OEToolkits 1.6.1C1(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

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SMILES CANONICAL

CACTVS 3.352O[P](O)(=O)O[C@@H]1[C@@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O
OpenEye OEToolkits 1.6.1C1(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

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InChI

InChI 1.03InChI=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)/t1-,2-,3-,4+,5-,6-

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InChIKey

InChI 1.03IMQLKJBTEOYOSI-GPIVLXJGSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,2S,3r,4R,5S,6s)-cyclohexane-1,2,3,4,5,6-hexayl hexakis[dihydrogen (phosphate)]
OpenEye OEToolkits 1.6.1(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate

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