Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:04:32 UTC
Update date2018-05-29 00:28:49 UTC
Primary IDFDB000374
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePhytic acid
DescriptionWidely distributed in many higher plants. The Ca salt is used as a sequestrant in food flavouring Phytic acid (known as inositol hexakisphosphate (IP6), or phytate when in salt form) is the principal storage form of phosphorus in many plant tissues, especially bran and seeds. Phytate is not digestible to humans or non-ruminant animals. Morever, it chelates and thus makes unabsorbable certain important minor minerals such as zinc and iron, as well as macro minerals such as calcium and magnesium to a lesser extent. Phytic acid is found in many foods, some of which are carrot, black walnut, soy bean, and almond.
CAS Number83-86-3
Structure
Thumb
Synonyms
SynonymSource
Myo-inositol hexakisphosphoric acidGenerator
1D-Myo-inositol 1,2,3,4,5,6-hexakisphosphateHMDB
1D-Myo-inositol hexakisphosphateHMDB
D-Myo-inositol 1,2,3,4,5,6-hexakisphosphateHMDB
Inositol 1,2,3,4,5,6-hexakisphosphateHMDB
Myo-inositol 1,2,3,4,5,6-hexakisphosphateHMDB
PhytateHMDB
Phytic acidHMDB
Sodium phytateHMDB
Calcium phytateHMDB
Phytate, calciumHMDB
Acid, phyticHMDB
Hexakisphosphate, inositolHMDB
Inositol hexakisphosphateHMDB
Phytate, sodiumHMDB
PhytinHMDB
Hexaphosphate, inositolHMDB
Inositol hexaphosphateHMDB
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
Meso-inositol hexaphosphatebiospider
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
Myo-inositol hexaphosphatebiospider
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
Polarizability42.76 ųChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H18O24P6
IUPAC name{[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 DescriptorsNot Available
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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9011130000-5431c0ee735538ced179View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2000029000-170b59b987d1793da521View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-2000029000-2abfcb8b1f82e5ed9d0fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-5000910000-898702e2b03bf951e93bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-4000009000-9f6af14cfd403477a602View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000002000-e40f60df66da33ed1adcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-4637889507d0d883c7beView in MoNA
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
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).