Record Information
Version1.0
Creation date2010-04-08 22:04:32 UTC
Update date2020-09-17 15:41:06 UTC
Primary IDFDB000374
Secondary Accession Numbers
  • FDB004962
Chemical Information
FooDB NamePhytic acid
Descriptionmyo-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.
CAS Number83-86-3
Structure
Thumb
Synonyms
SynonymSource
1D-Myo-inositol 1,2,3,4,5,6-hexakisphosphateChEBI
1D-Myo-inositol hexakisphosphateChEBI
Acide fytiqueChEBI
Acido fiticoChEBI
Acidum fyticumChEBI
D-Myo-inositol 1,2,3,4,5,6-hexakisphosphateChEBI
InosithexaphosphorsaeureChEBI
Myo-inositol 1,2,3,4,5,6-hexakisphosphateChEBI
PhytateChEBI
Phytic acidChEBI
PhytineChEBI
Saeure des phytinsChEBI
Inositol 1,2,3,4,5,6-hexakisphosphateKegg
1D-Myo-inositol 1,2,3,4,5,6-hexakisphosphoric acidGenerator
1D-Myo-inositol hexakisphosphoric acidGenerator
D-Myo-inositol 1,2,3,4,5,6-hexakisphosphoric acidGenerator
Myo-inositol 1,2,3,4,5,6-hexakisphosphoric acidGenerator
Inositol 1,2,3,4,5,6-hexakisphosphoric acidGenerator
Myo-inositol hexakisphosphoric acidGenerator
Inositol hexakis(phosphate)HMDB
Inositol hexaphosphateHMDB
Meso-inositol hexaphosphateHMDB
Myo-inositol hexakis(phosphate)HMDB
Myo-inositol hexaphosphateHMDB
IP6HMDB
InsP6HMDB
myo-Inositol hexakisphosphateHMDB
1D-myo-Inositol 1,2,3,4,5,6-hexakisateHMDB
1D-myo-Inositol 1,2,3,4,5,6-hexakisphosphatebiospider
1D-myo-Inositol hexakisateHMDB
1D-myo-Inositol hexakisphosphatebiospider
Alkalovertdb_source
Alkovertbiospider
D-myo-Inositol 1,2,3,4,5,6-hexakisateHMDB
D-myo-Inositol 1,2,3,4,5,6-hexakisphosphatebiospider
D-myo-Inositol-1,2,3,4,5,6-hexaphosphatebiospider
Fytic acidbiospider
Hexakis(dihydrogen phosphate) myo-inositol (9CI)biospider
Inositol 1,2,3,4,5,6-hexakisateHMDB
Inositol-hexaphosphoric acidbiospider
Myo-inosistol hexakisphosphatebiospider
myo-Inositol 1,2,3,4,5,6-hexakisateHMDB
myo-Inositol 1,2,3,4,5,6-hexakisphosphatebiospider
myo-Inositol hexakisateHMDB
Myo-inositol hexakisphosphatebiospider
Myo-inositol hexakisphosphic acidbiospider
Phytindb_source
Phytondb_source
Predicted Properties
PropertyValueSource
Water Solubility13.7 g/LALOGPS
logP0.11ALOGPS
logP-4.5ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)0.14ChemAxon
Physiological Charge-12ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area400.56 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity101.01 m³·mol⁻¹ChemAxon
Polarizability42.6 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H18O24P6
IUPAC name{[(1s,2R,3R,4r,5S,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid
InChI IdentifierInChI=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-
InChI KeyIMQLKJBTEOYOSI-GPIVLXJGSA-N
Isomeric SMILESOP(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
Average Molecular Weight660.0353
Monoisotopic Molecular Weight659.861370576
Classification
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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentInositol phosphates
Alternative Parents
Substituents
  • Inositol phosphate
  • Monoalkyl phosphate
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 10.92%; H 2.75%; O 58.18%; P 28.16%DFC
Melting Point< 25 oC
Boiling PointNot Available
Experimental Water Solubility1000 mg/mLMERCK INDEX (1996)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSPhytic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9010130000-79789c04eb088a4921f4Spectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - n/a 46V, negativesplash10-001i-0010900000-46d89c793fba346cf7e9Spectrum
MS/MSLC-MS/MS Spectrum - n/a 46V, negativesplash10-001i-1009000000-46b7a4c75bff46979e0bSpectrum
MS/MSLC-MS/MS Spectrum - n/a 46V, negativesplash10-001i-0009100000-cf2ce2a974b658d7c328Spectrum
MS/MSLC-MS/MS Spectrum - n/a 46V, negativesplash10-08gi-0977000000-41fc9434c05c6ae2e583Spectrum
MS/MSLC-MS/MS Spectrum - n/a 46V, negativesplash10-001i-0000900000-dbb6ef62e0f42b07be5dSpectrum
MS/MSLC-MS/MS Spectrum - n/a 46V, negativesplash10-0udi-0109000000-6a74302cf09c82ed2c60Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 27V, negativesplash10-0a4i-0000009000-486f077b60ab3f17a02cSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 34V, negativesplash10-0a4i-0000019000-0705d658e5a0a9dc9309Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 42V, negativesplash10-08fr-0000297000-94fd4b547fb4f498fedeSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 50V, negativesplash10-03di-0000591000-4bb0e70b029e9a7198b3Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 55V, negativesplash10-03di-0001960000-f20e432fbb20c7fb2757Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 65V, negativesplash10-01q9-0213910000-3eb56c68248fd7fab97aSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 68V, negativesplash10-01q9-0314910000-b5ff058b03b1800f858aSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 75V, negativesplash10-06si-1626900000-3adb5220231709ac850bSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 81V, negativesplash10-0a7i-2926500000-58768ea75ae02711d398Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 89V, negativesplash10-0a6r-3914200000-f28cba023fc51560b41dSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 95V, negativesplash10-0a6r-4915200000-f41fea66cbae73b15170Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 104V, negativesplash10-056r-8914100000-bfe3540072adbf7a7254Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 112V, negativesplash10-056r-9713000000-00685357fa2376ac868fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2000029000-170b59b987d1793da521Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-2000029000-2abfcb8b1f82e5ed9d0fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-5000910000-898702e2b03bf951e93bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-4000009000-9f6af14cfd403477a602Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000002000-e40f60df66da33ed1adcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-4637889507d0d883c7beSpectrum
NMRNot Available
ChemSpider ID866
ChEMBL IDCHEMBL2005481
KEGG Compound IDC01204
Pubchem Compound ID890
Pubchem Substance IDNot Available
ChEBI ID17401
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB03502
CRC / DFC (Dictionary of Food Compounds) IDFCS22-I:BBJ06-O
EAFUS IDNot Available
Dr. Duke IDPHYTATE|PHYTIC-ACID|PHYTIN
BIGG ID37070
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDPhytic_acid
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
anti aggregantDUKE
anti cancer35610 A substance that inhibits or prevents the proliferation of neoplasms.DUKE
antioxidant22586 A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides. In European countries, E-numbers for permitted antioxidant food additives are from E 300 to E 324.DUKE
antitumor35610 A substance that inhibits or prevents the proliferation of neoplasms.DUKE
cancer preventive35610 A substance that inhibits or prevents the proliferation of neoplasms.DUKE
fungicide24127 A substance used to destroy fungal pests.DUKE
hypocalcemicDUKE
hypocholesterolemicDUKE
hypolipidemicDUKE
Enzymes
NameGene NameUniProt ID
SedoheptulokinaseSHPKQ9UHJ6
Multiple inositol polyphosphate phosphatase 1MINPP1Q9UNW1
Inositol-pentakisphosphate 2-kinaseIPPKQ9H8X2
Inositol hexakisphosphate kinase 3IHPK3Q5TAQ4
Putative uncharacterized protein IP6K1IP6K1Q92551
Pathways
NameSMPDB LinkKEGG Link
Inositol MetabolismSMP00011 map00562
Inositol Phosphate MetabolismSMP00462 map00562
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).