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Showing Compound Inositol 1,3,4,5,6-pentakisphosphate (FDB023187)

Record Information
Version1.0
Creation date2011-09-21 00:25:56 UTC
Update date2020-09-17 15:41:06 UTC
Primary IDFDB023187
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameInositol 1,3,4,5,6-pentakisphosphate
DescriptionInositol 1,3,4,5,6-pentakisphosphate, also known as inositol pentaphosphate, 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. Inositol 1,3,4,5,6-pentakisphosphate is an extremely strong acidic compound (based on its pKa). Inositol 1,3,4,5,6-pentakisphosphate exists in all living species, ranging from bacteria to humans. Within humans, inositol 1,3,4,5,6-pentakisphosphate participates in a number of enzymatic reactions. In particular, inositol 1,3,4,5,6-pentakisphosphate can be converted into myo-inositol hexakisphosphate; which is catalyzed by the enzyme inositol-pentakisphosphate 2-kinase. In addition, inositol 1,3,4,5,6-pentakisphosphate can be biosynthesized from myo-inositol hexakisphosphate through its interaction with the enzyme multiple inositol polyphosphate phosphatase 1. In humans, inositol 1,3,4,5,6-pentakisphosphate is involved in inositol phosphate metabolism.
CAS Number20298-95-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility13.4 g/LALOGPS
logP-0.14ALOGPS
logP-4.4ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)0.19ChemAxon
Physiological Charge-10ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area354.03 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity90.14 m³·mol⁻¹ChemAxon
Polarizability38.48 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H17O21P5
IUPAC name{[(1R,2S,3r,4R,5S,6r)-3-hydroxy-2,4,5,6-tetrakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid
InChI IdentifierInChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2+,3-,4-,5+,6+
InChI KeyCTPQAXVNYGZUAJ-KXXVROSKSA-N
Isomeric SMILESO[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 Weight580.0554
Monoisotopic Molecular Weight579.895040166
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
  • Cyclohexanol
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Secondary alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSInositol 1,3,4,5,6-pentakisphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000t-9022820000-0b347c8feac8081572f2Spectrum
Predicted GC-MSInositol 1,3,4,5,6-pentakisphosphate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udj-8421291000-e7a6038279ed0bab458bSpectrum
Predicted GC-MSInositol 1,3,4,5,6-pentakisphosphate, "myo-Inositol 1,3,4,5,6-pentakisphosphate,1TMS,#1" TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSInositol 1,3,4,5,6-pentakisphosphate, TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSInositol 1,3,4,5,6-pentakisphosphate, TMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSInositol 1,3,4,5,6-pentakisphosphate, TMS_1_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSInositol 1,3,4,5,6-pentakisphosphate, TMS_1_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSInositol 1,3,4,5,6-pentakisphosphate, TMS_1_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSInositol 1,3,4,5,6-pentakisphosphate, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSInositol 1,3,4,5,6-pentakisphosphate, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSInositol 1,3,4,5,6-pentakisphosphate, TBDMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSInositol 1,3,4,5,6-pentakisphosphate, TBDMS_1_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSInositol 1,3,4,5,6-pentakisphosphate, TBDMS_1_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSInositol 1,3,4,5,6-pentakisphosphate, TBDMS_1_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - n/a 40V, negativesplash10-0udi-1000900000-189387da7b36917397382020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 40V, negativesplash10-001i-0009000000-d8e4bd96982581664cb82020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 40V, negativesplash10-06si-0976000000-4348a6ca785e225be82b2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 40V, negativesplash10-0udi-0000900000-73573d716178b0ffb8dd2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 40V, negativesplash10-0udi-0109000000-21271275bbff7f497e412020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 40V, negativesplash10-08gi-0977000000-4950d48887941a016c302020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 40V, negativesplash10-004i-9000000000-46d4cee1b5ac630ba9b82020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 40V, negativesplash10-052r-0900000000-4df79b7aad7183429c3e2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 40V, negativesplash10-0a4i-0941000000-ebf11ba55edea9d0d03c2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 40V, negativesplash10-0udi-0109000000-4701557ed0d5f78bceee2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 40V, negativesplash10-0a4i-0970000000-64206d567dce176ff8752020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 40V, negativesplash10-001i-0009200000-ddb1fa1c37d0ac5a6c752020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 40V, negativesplash10-06ri-0977000000-778f76090718afa482522020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 23V, negativesplash10-004i-0000090000-09b887f45884579925212020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 26V, negativesplash10-004i-0000290000-99907810b58601057eb22020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 30V, negativesplash10-0059-0000890000-1db30e238cc14e69ef7c2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 32V, negativesplash10-003r-0000940000-cdf319ca2ef7756b6fa22020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 39V, negativesplash10-001i-0102900000-2a426dc0f4578da92fc22020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 49V, negativesplash10-0kcr-0816900000-c79cbf49bffaaf498cbe2020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-2000590000-a78e46f1069068bb0c1a2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q9-1000390000-aeca364d94e2aaa6c4d62016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-2019200000-69fb19c69da99cd9f2d22016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-4000190000-e7d2cc4d7c8bcd94a4e42016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000220000-c245a52aad69af0e69ae2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-2809ce202dff18cc242c2016-09-12View Spectrum
NMRNot Available
ChemSpider ID10333900
ChEMBL IDNot Available
KEGG Compound IDC01284
Pubchem Compound ID439468
Pubchem Substance IDNot Available
ChEBI ID16322
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB03529
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID37275
KNApSAcK IDNot Available
HET ID5MY
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
Pathways
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference