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Record Information
Version	2.0
Creation Date	2012-08-09 09:25:13 -0600
Update Date	2015-06-03 17:21:41 -0600
Secondary Accession Numbers	ECMDB21515
Identification
Name:	D-Myo-inositol 1,2,4,5,6-pentakisphosphate
Description	myo-Inositol 1,2,4,5,6-pentakisphosphate (Ins(1,2,4,5,6)P(5)) is an inositol polyphosphate. Ins(1,2,4,5,6)P5 and their close metabolic relatives are amongst the more abundant intracellular inositol polyphosphates and are important intermediates in inositol metabolism.
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xaa5f9d08> Close
Synonyms:	1D-Myo-inositol 1,2,4,5,6-pentakis(dihydrogen phosphate) 1D-myo-Inositol 1,2,4,5,6-pentakis(dihydrogen phosphoric acid) 1D-Myo-Inositol 1,2,4,5,6-pentakisphosphate 1D-myo-Inositol 1,2,4,5,6-pentakisphosphoric acid 1D-Myo-Inositol 1,3,4,5,6-pentakisphosphate 1D-myo-Inositol 1,3,4,5,6-pentakisphosphoric acid D-Myo-Inositol 1,2,4,5,6-pentakisphosphate D-myo-Inositol 1,2,4,5,6-pentakisphosphoric acid D-Myo-inositol 1,3,4,5,6-pentakisphosphate D-myo-Inositol 1,3,4,5,6-pentakisphosphoric acid Inositol 1,2,4,5,6-pentakisphosphate Inositol 1,2,4,5,6-pentakisphosphoric acid Inositol 1,3,4,5,6-pentakisphosphate Inositol 1,3,4,5,6-pentakisphosphoric acid Inositol 1,3,4,5,6-pentaphosphate Inositol 1,3,4,5,6-pentaphosphoric acid Inositol pentaphosphate Inositol pentaphosphoric acid Myo-Inositol 1,2,4,5,6-pentakisphosphate myo-Inositol 1,2,4,5,6-pentakisphosphoric acid Myo-Inositol 1,3,4,5,6-pentakis(phosphate) myo-Inositol 1,3,4,5,6-pentakis(phosphoric acid) Myo-Inositol 1,3,4,5,6-pentaphosphate myo-Inositol 1,3,4,5,6-pentaphosphoric acid Myo-inositol pentakisphosphate myo-Inositol pentakisphosphoric acid
Chemical Formula:	C6H17O21P5
Weight:	Average: 580.0554 Monoisotopic: 579.895040166
InChI Key:	CTPQAXVNYGZUAJ-UYSNGIAKSA-N
InChI:	InChI=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?
CAS number:	20298-95-7
IUPAC Name:	{[(1S,3R,4S,6R)-2-hydroxy-3,4,5,6-tetrakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid
Traditional IUPAC Name:	[(1S,3R,4S,6R)-2-hydroxy-3,4,5,6-tetrakis(phosphonooxy)cyclohexyl]oxyphosphonic acid
SMILES:	[H]C1(O)[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@]1([H])OP(O)(O)=O
Chemical Taxonomy
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.
Kingdom	Organic compounds
Super Class	Organic oxygen compounds
Class	Organooxygen compounds
Sub Class	Alcohols and polyols
Direct Parent	Inositol phosphates
Alternative Parents	Monoalkyl phosphates Cyclohexanols Organic oxides Hydrocarbon derivatives
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 Framework	Aliphatic homomonocyclic compounds
External Descriptors	Not Available
Physical Properties
State:	Solid
Charge:	-10
Melting point:	Not Available
Experimental Properties:	Property Value Source LogP: -7.999 PhysProp
Predicted Properties	Property Value Source Water Solubility 13.4 g/L ALOGPS logP -0.14 ALOGPS logP -4.4 ChemAxon logS -1.6 ALOGPS pKa (Strongest Acidic) 0.19 ChemAxon Physiological Charge -10 ChemAxon Hydrogen Acceptor Count 16 ChemAxon Hydrogen Donor Count 11 ChemAxon Polar Surface Area 354.03 Ų ChemAxon Rotatable Bond Count 10 ChemAxon Refractivity 90.14 m³·mol⁻¹ ChemAxon Polarizability 38.52 ų ChemAxon Number of Rings 1 ChemAxon Bioavailability 0 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:
SMPDB Pathways:	Not Available
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_4_45) - 70eV, Positive Not Available View in JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-001i-2000590000-58c3d2aa4c588144cdc7 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-01q9-1000390000-8261939ddaee0f013e9b View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-001i-2019200000-f9e8976888b13aa4f73e View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-004i-4000190000-ebb7d586faa6b97b58fa View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-004i-9000220000-6f65c8c0bf6b787b7fba View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-004i-9000000000-c82dd76091a9c3208865 View in MoNA MS Mass Spectrum (Electron Ionization) Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer
References
References:	van der Werf, M. J., Overkamp, K. M., Muilwijk, B., Coulier, L., Hankemeier, T. (2007). "Microbial metabolomics: toward a platform with full metabolome coverage." Anal Biochem 370:17-25. Pubmed: 17765195
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 16507 HMDB ID HMDB03529 Pubchem Compound ID 439468 Kegg ID C04563 ChemSpider ID 388571 Wikipedia ID Not Available BioCyc ID Not Available