ContaminantDB: Myo-inositol 1-phosphate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 05:13:03 UTC

Update Date

2016-11-09 01:21:11 UTC

Accession Number

CHEM034783

Identification

Common Name

Myo-inositol 1-phosphate

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1D-Myo-inositol 3-monophosphate	ChEBI
1l-Myo-inositol 1-phosphate	ChEBI
D-Myo-inositol 3-monophosphate	ChEBI
Inositol 3-phosphate	ChEBI
L-Myo-inositol 1-phosphate	ChEBI
Myoinositol 3-phosphate	ChEBI
Myo-inositol 3-phosphate	Kegg
Myo-inositol 3-monophosphate	Kegg
Inositol 3-monophosphate	Kegg
1D-Myo-inositol 3-monophosphoric acid	Generator
1l-Myo-inositol 1-phosphoric acid	Generator
D-Myo-inositol 3-monophosphoric acid	Generator
Inositol 3-phosphoric acid	Generator
L-Myo-inositol 1-phosphoric acid	Generator
Myoinositol 3-phosphoric acid	Generator
Myo-inositol 3-phosphoric acid	Generator
Myo-inositol 3-monophosphoric acid	Generator
Inositol 3-monophosphoric acid	Generator
D-Myo-inositol 3-phosphoric acid	Generator
Myo-inositol 1-phosphoric acid	HMDB
1-(Dihydrogen phosphate) DL-myo-inositol	HMDB
1-(Dihydrogen phosphate) myo-inositol	HMDB
DL-Myo-inositol 1-phosphate	HMDB
Myo-inositol 1-monophosphate	HMDB
Myo-inositol-1-phosphate	HMDB
Myoinositol 1-phosphate	HMDB
1D-Myo-inositol 1-phosphoric acid	HMDB
D-myo-Inositol 3-phosphate	ChEBI

Chemical Formula

C₆H₁₃O₉P

Average Molecular Mass

260.136 g/mol

Monoisotopic Mass

260.030 g/mol

CAS Registry Number

2831-74-5

IUPAC Name

{[(1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphonic acid

Traditional Name

myo-inositol 1-phosphate

SMILES

O[C@H]1[C@H](O)[C@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3+,4-,5-,6-/m0/s1

InChI Key

INAPMGSXUVUWAF-PTQMNWPWSA-N

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

Substituents

Inositol phosphate
Monoalkyl phosphate
Cyclohexanol
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Secondary alcohol
Polyol
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

myo-inositol monophosphate (CHEBI:18169 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	39.5 g/L	ALOGPS
logP	-2	ALOGPS
logP	-3.9	ChemAxon
logS	-0.82	ALOGPS
pKa (Strongest Acidic)	1.16	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	167.91 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	46.65 m³·mol⁻¹	ChemAxon
Polarizability	20.63 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-MS (7 TMS)	splash10-014i-1559000000-8a2b9550f104f28e0f7d	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (7 TMS)	splash10-014i-0149000000-db7a2abef248fd1db09b	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-014i-1559000000-8a2b9550f104f28e0f7d	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-014i-0149000000-db7a2abef248fd1db09b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-9650000000-12db07845ff78aa5511d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positive	splash10-0a4i-2601259000-2775d0992be57f9b2782	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-2390000000-872b3b8044fff0ad80a9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dl-2290000000-122539b694f8b31100a9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9700000000-bed069cf85feb1dc4ab8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-4190000000-ea44c00eea91f419e692	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9220000000-d6c08f18832b9de73a53	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-3c92a73868c327380526	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-05d6010bb4bbf2b0c228	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6s-9280000000-69bd06f4ab8866ad9db1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004j-9000000000-f3e6675946c65f8f8f07	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0090000000-89fa9427c518aa95bbd0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0190000000-fa4c1ecfe995d290a153	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9100000000-fc4055901243469636ad	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum