Phytic acid

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Systematic / IUPAC Name: (1R,2S,3R,4R,5S,6S)-1,2,3,4,5,6-Cyclohexanehexayl hexakis[dihydrogen (phosphate)]

ID: Reference544

Other Names: 1,2,3,4,5,6-Cyclohexanehexol, hexakis(dihydrogen phosphate), (1α,2α,3α,4β,5α,6β)-;
Phytate;
Alkalovert;
Alkovert;
Phytine ; more

Formula: C6H18O24P6

Class: Endogenous Metabolites Excipients/Additives/Colorants

Spectral Data

Phytic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Elite
No. of Spectral Trees 2
No. of Spectra 574
Tandem Spectra MS1, MS2, MS3, MS4, MS5
Ionization Methods ESI
Analyzers FT
Last Modification 2/4/2015 9:32:20 AM
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Identificators

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)
InChI Key IMQLKJBTEOYOSI-UHFFFAOYSA-N
Canonical 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
CAS 83863
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Other Names 1,2,3,4,5,6-Cyclohexanehexol, hexakis(dihydrogen phosphate), (1α,2α,3α,4β,5α,6β)-;
Phytate;
Alkalovert;
Alkovert;
Phytine;
Inositol 1,2,3,4,5,6-hexakisphosphate;
Meso-inositol hexaphosphate;
D-Myo-inositol 1,2,3,4,5,6-hexakisphosphate;
IP6;
Myo-inositol hexakisphosphic acid

In Other Databases

Wikipedia Phytic acid
ChEMBL CHEMBL1233511
KEGG C01204
ChEBI CHEBI:17401
ChemSpider 16735966
HMDb HMDB03502