Showing Compound Myo-inositol 1-phosphate (FDB021907)

Record Information

Version

1.0

Creation date

2011-09-21 00:04:57 UTC

Update date

2019-11-26 03:21:00 UTC

Primary ID

FDB021907

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Myo-inositol 1-phosphate

Description

Myo-inositol 1-phosphate is a metabolite of the Inositol phosphate metabolism and the Phosphatidylinositol signaling system. Inositol phosphatases [EC:3.1.3.25] play a crucial role in the phosphatidylinositol signaling pathway; in brain, the expression is substantially higher in the subcortical regions, most prominently in the caudate. The phosphatidylinositol pathway is thought to be modified by lithium, a commonly prescribed medication in treating bipolar disorder. (OMIM 605922) [HMDB]

CAS Number

573-35-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Synonym	Source
1-(Dihydrogen ate) DL-myo-inositol	HMDB
1-(Dihydrogen ate) myo-inositol	HMDB
1-(Dihydrogen phosphate) DL-myo-inositol	HMDB
1-(dihydrogen phosphate) DL-myo-Inositol	hmdb
1-(Dihydrogen phosphate) myo-inositol	HMDB
1-(dihydrogen phosphate) myo-Inositol	hmdb
1D-Myo-inositol 1-phosphoric acid	HMDB
1D-myo-Inositol 3-ate	ChEBI
1D-myo-Inositol 3-ic acid	Generator
1D-myo-Inositol 3-monoate	ChEBI

Showing 1 to 10 of 58 entries

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	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C6H13O9P

IUPAC name

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

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

Isomeric SMILES

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

Average Molecular Weight

260.1358

Monoisotopic Molecular Weight

260.029718526

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.

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 )

Ontology

Disposition

Biological location:

Biofluid and excreta:

Source:

Endogenous

Role

Biological role:

Molecular messenger:

Second messenger

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Myo-inositol 1-phosphate, 7 TMS, GC-MS Spectrum	splash10-014i-1559000000-8a2b9550f104f28e0f7d	Spectrum
GC-MS	Myo-inositol 1-phosphate, 7 TMS, GC-MS Spectrum	splash10-014i-0149000000-db7a2abef248fd1db09b	Spectrum
GC-MS	Myo-inositol 1-phosphate, non-derivatized, GC-MS Spectrum	splash10-014i-1559000000-8a2b9550f104f28e0f7d	Spectrum
GC-MS	Myo-inositol 1-phosphate, non-derivatized, GC-MS Spectrum	splash10-014i-0149000000-db7a2abef248fd1db09b	Spectrum
Predicted GC-MS	Myo-inositol 1-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0005-9650000000-12db07845ff78aa5511d	Spectrum
Predicted GC-MS	Myo-inositol 1-phosphate, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-2601259000-2775d0992be57f9b2782	Spectrum
Predicted GC-MS	Myo-inositol 1-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-2390000000-872b3b8044fff0ad80a9	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dl-2290000000-122539b694f8b31100a9	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9700000000-bed069cf85feb1dc4ab8	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-4190000000-ea44c00eea91f419e692	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9220000000-d6c08f18832b9de73a53	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-3c92a73868c327380526	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-05d6010bb4bbf2b0c228	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6s-9280000000-69bd06f4ab8866ad9db1	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004j-9000000000-f3e6675946c65f8f8f07	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0090000000-89fa9427c518aa95bbd0	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0190000000-fa4c1ecfe995d290a153	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9100000000-fc4055901243469636ad	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

17215924

ChEMBL ID

Not Available

KEGG Compound ID

C04006

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB00213

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Show entries

Search:

Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Show entries

Search:

Showing 1 to 2 of 2 entries

Pathways

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

show

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Myo-inositol 1-phosphate (FDB021907)

Structure for FDB021907 (Myo-inositol 1-phosphate)