Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:04:32 UTC |
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Update date | 2020-09-17 15:41:06 UTC |
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Primary ID | FDB000374 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | Phytic acid |
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Description | myo-Inositol hexakisphosphate, also known as phytate or phytic acid, belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety. A myo-inositol hexakisphosphate in which each hydroxy group of myo-inositol is monophosphorylated. myo-Inositol hexakisphosphate is an extremely strong acidic compound (based on its pKa). Outside of the human body, myo-Inositol hexakisphosphate is found, on average, in the highest concentration within a few different foods, such as flaxseeds, wild carrots, and carrots and in a lower concentration in corns, barley, and almonds. myo-Inositol hexakisphosphate has also been detected, but not quantified in, several different foods, such as broccoli, lentils, mango, avocado, and black walnuts. This could make myo-inositol hexakisphosphate a potential biomarker for the consumption of these foods. |
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CAS Number | 83-86-3 |
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Structure | |
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Synonyms | Synonym | Source |
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1D-Myo-inositol 1,2,3,4,5,6-hexakisphosphate | ChEBI | 1D-Myo-inositol hexakisphosphate | ChEBI | Acide fytique | ChEBI | Acido fitico | ChEBI | Acidum fyticum | ChEBI | D-Myo-inositol 1,2,3,4,5,6-hexakisphosphate | ChEBI | Inosithexaphosphorsaeure | ChEBI | Myo-inositol 1,2,3,4,5,6-hexakisphosphate | ChEBI | Phytate | ChEBI | Phytic acid | ChEBI | Phytine | ChEBI | Saeure des phytins | ChEBI | Inositol 1,2,3,4,5,6-hexakisphosphate | Kegg | 1D-Myo-inositol 1,2,3,4,5,6-hexakisphosphoric acid | Generator | 1D-Myo-inositol hexakisphosphoric acid | Generator | D-Myo-inositol 1,2,3,4,5,6-hexakisphosphoric acid | Generator | Myo-inositol 1,2,3,4,5,6-hexakisphosphoric acid | Generator | Inositol 1,2,3,4,5,6-hexakisphosphoric acid | Generator | Myo-inositol hexakisphosphoric acid | Generator | Inositol hexakis(phosphate) | HMDB | Inositol hexaphosphate | HMDB | Meso-inositol hexaphosphate | HMDB | Myo-inositol hexakis(phosphate) | HMDB | Myo-inositol hexaphosphate | HMDB | IP6 | HMDB | InsP6 | HMDB | myo-Inositol hexakisphosphate | HMDB | 1D-myo-Inositol 1,2,3,4,5,6-hexakisate | HMDB | 1D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate | biospider | 1D-myo-Inositol hexakisate | HMDB | 1D-myo-Inositol hexakisphosphate | biospider | Alkalovert | db_source | Alkovert | biospider | D-myo-Inositol 1,2,3,4,5,6-hexakisate | HMDB | D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate | biospider | D-myo-Inositol-1,2,3,4,5,6-hexaphosphate | biospider | Fytic acid | biospider | Hexakis(dihydrogen phosphate) myo-inositol (9CI) | biospider | Inositol 1,2,3,4,5,6-hexakisate | HMDB | Inositol-hexaphosphoric acid | biospider | Myo-inosistol hexakisphosphate | biospider | myo-Inositol 1,2,3,4,5,6-hexakisate | HMDB | myo-Inositol 1,2,3,4,5,6-hexakisphosphate | biospider | myo-Inositol hexakisate | HMDB | Myo-inositol hexakisphosphate | biospider | Myo-inositol hexakisphosphic acid | biospider | Phytin | db_source | Phyton | db_source |
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Predicted Properties | |
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Chemical Formula | C6H18O24P6 |
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IUPAC name | {[(1s,2R,3R,4r,5S,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid |
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InChI Identifier | 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)/t1-,2-,3-,4+,5-,6- |
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InChI Key | IMQLKJBTEOYOSI-GPIVLXJGSA-N |
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Isomeric SMILES | OP(O)(=O)O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O |
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Average Molecular Weight | 660.0353 |
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Monoisotopic Molecular Weight | 659.861370576 |
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Classification |
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Description | Belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Alcohols and polyols |
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Direct Parent | Inositol phosphates |
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Alternative Parents | |
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Substituents | - Inositol phosphate
- Monoalkyl phosphate
- Alkyl phosphate
- Phosphoric acid ester
- Organic phosphoric acid derivative
- Organic oxide
- Hydrocarbon derivative
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Solid | |
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Physical Description | Not Available | |
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Mass Composition | C 10.92%; H 2.75%; O 58.18%; P 28.16% | DFC |
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Melting Point | < 25 oC | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | 1000 mg/mL | MERCK INDEX (1996) |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | Phytic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-9010130000-79789c04eb088a4921f4 | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - n/a 46V, negative | splash10-001i-0010900000-46d89c793fba346cf7e9 | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - n/a 46V, negative | splash10-001i-1009000000-46b7a4c75bff46979e0b | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - n/a 46V, negative | splash10-001i-0009100000-cf2ce2a974b658d7c328 | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - n/a 46V, negative | splash10-08gi-0977000000-41fc9434c05c6ae2e583 | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - n/a 46V, negative | splash10-001i-0000900000-dbb6ef62e0f42b07be5d | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - n/a 46V, negative | splash10-0udi-0109000000-6a74302cf09c82ed2c60 | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 27V, negative | splash10-0a4i-0000009000-486f077b60ab3f17a02c | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 34V, negative | splash10-0a4i-0000019000-0705d658e5a0a9dc9309 | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 42V, negative | splash10-08fr-0000297000-94fd4b547fb4f498fede | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 50V, negative | splash10-03di-0000591000-4bb0e70b029e9a7198b3 | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 55V, negative | splash10-03di-0001960000-f20e432fbb20c7fb2757 | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 65V, negative | splash10-01q9-0213910000-3eb56c68248fd7fab97a | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 68V, negative | splash10-01q9-0314910000-b5ff058b03b1800f858a | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 75V, negative | splash10-06si-1626900000-3adb5220231709ac850b | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 81V, negative | splash10-0a7i-2926500000-58768ea75ae02711d398 | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 89V, negative | splash10-0a6r-3914200000-f28cba023fc51560b41d | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 95V, negative | splash10-0a6r-4915200000-f41fea66cbae73b15170 | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 104V, negative | splash10-056r-8914100000-bfe3540072adbf7a7254 | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 112V, negative | splash10-056r-9713000000-00685357fa2376ac868f | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 124V, negative | splash10-004i-9401000000-1d01747e43a821106cc8 | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 129V, negative | splash10-056r-9500000000-e90799c283bf8b2e5fa3 | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 155V, negative | splash10-004i-9100000000-f58c31e149759919ec65 | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - n/a 46V, negative | splash10-03di-0000391000-679c843ca9b00b3a1296 | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - n/a 46V, negative | splash10-014i-0109100000-5d5b22140d5b0cf62d62 | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - n/a 46V, negative | splash10-0ap0-0981000000-0395167a0d68d4487c0b | 2020-07-21 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 866 |
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ChEMBL ID | CHEMBL2005481 |
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KEGG Compound ID | C01204 |
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Pubchem Compound ID | 890 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 17401 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB03502 |
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CRC / DFC (Dictionary of Food Compounds) ID | FCS22-I:BBJ06-O |
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EAFUS ID | Not Available |
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Dr. Duke ID | PHYTATE|PHYTIC-ACID|PHYTIN |
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BIGG ID | 37070 |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Phytic_acid |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | |
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Enzymes | Name | Gene Name | UniProt ID |
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Sedoheptulokinase | SHPK | Q9UHJ6 | Multiple inositol polyphosphate phosphatase 1 | MINPP1 | Q9UNW1 | Inositol-pentakisphosphate 2-kinase | IPPK | Q9H8X2 | Inositol hexakisphosphate kinase 3 | IHPK3 | Q5TAQ4 | Putative uncharacterized protein IP6K1 | IP6K1 | Q92551 |
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Pathways | |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | show |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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