Cannabis Compound Database: Showing Compound Card for myo-Inositol 1-phosphate (CDB004821)

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Identification Taxonomy Ontology Physical properties Spectra Protein target Pathways Concentrations Links References enzymes (6) Show 10 proteins XML

Record Information

Version

1.0

Created at

2020-04-17 18:40:13 UTC

Updated at

2020-11-18 16:38:47 UTC

CannabisDB ID

CDB004821

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

myo-Inositol 1-phosphate

Description

1D-myo-inositol 1-phosphate, also known as I1P or ins(1)p, 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. 1D-myo-inositol 1-phosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). myo-Inositol 1-phosphate is expected to be in Cannabis as all living plants are known to produce and metabolize it.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1D-Myo-inositol 1-monophosphate	ChEBI
D-Myo-inositol 1-phosphate	ChEBI
I1P	ChEBI
Inositol 1-phosphate	ChEBI
Ins(1)p	ChEBI
Ins1p	ChEBI
Myoinositol 1-phosphate	ChEBI
Myo-inositol 1-phosphate	Kegg
1D-Myo-inositol 1-monophosphoric acid	Generator
D-Myo-inositol 1-phosphoric acid	Generator
Inositol 1-phosphoric acid	Generator
Myoinositol 1-phosphoric acid	Generator
Myo-inositol 1-phosphoric acid	Generator
1D-Myo-inositol 1-phosphoric acid	Generator
1-(Dihydrogen phosphate) myo-inositol	HMDB
1D-myo-Inositol 1-phosphate	HMDB
D-myo-Inositol-1-monophosphate	HMDB
IPhC	HMDB
Inositol monophosphate	HMDB
Inositol phosphate	HMDB
Inositophosphoric acid	HMDB
myo-Inositol 1-monophosphate	HMDB
myo-Inositol-1-phosphate	HMDB

Chemical Formula

C₆H₁₃O₉P

Average Molecular Weight

260.14

Monoisotopic Molecular Weight

260.0297

IUPAC Name

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

Traditional Name

inositol 1-phosphate

CAS Registry Number

15421-51-9

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-/m1/s1

InChI Key

INAPMGSXUVUWAF-UOTPTPDRSA-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:18297 )

Ontology

Disposition

Biological location:

Tissue and substructures:

Placenta

Biofluid and excreta:

Source:

Endogenous

Role

Biological role:

Molecular messenger:

Second messenger

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	195 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	333 mg/mL	Not Available
logP	Not Available	Not Available

Predicted Properties

Property	Value	Source
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	20.71 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

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, TBDMS_5_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	myo-Inositol 1-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	myo-Inositol 1-phosphate, "myo-Inositol 1-phosphate,5TBDMS,#2" TMS, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	myo-Inositol 1-phosphate, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	myo-Inositol 1-phosphate, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	myo-Inositol 1-phosphate, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	myo-Inositol 1-phosphate, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	myo-Inositol 1-phosphate, TMS_1_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	myo-Inositol 1-phosphate, TMS_1_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	myo-Inositol 1-phosphate, TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	myo-Inositol 1-phosphate, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	myo-Inositol 1-phosphate, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	myo-Inositol 1-phosphate, TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	myo-Inositol 1-phosphate, TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	myo-Inositol 1-phosphate, TMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	myo-Inositol 1-phosphate, TMS_2_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	myo-Inositol 1-phosphate, TMS_2_8, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	myo-Inositol 1-phosphate, TMS_2_9, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	myo-Inositol 1-phosphate, TMS_2_10, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	myo-Inositol 1-phosphate, TMS_2_11, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	myo-Inositol 1-phosphate, TMS_2_12, 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	Not Available	2020-06-30	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2020-06-30	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2020-06-30	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2020-06-30	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2020-06-30	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2020-06-30	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0090000000-89fa9427c518aa95bbd0	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0190000000-fa4c1ecfe995d290a153	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9100000000-fc4055901243469636ad	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-05d6010bb4bbf2b0c228	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6s-9280000000-69bd06f4ab8866ad9db1	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004j-9000000000-f3e6675946c65f8f8f07	2021-09-25	View Spectrum

NMR

Not Available

Pathways

Name	SMPDB/Pathwhiz	KEGG
Inositol Metabolism
Inositol Phosphate Metabolism

Protein Targets

Enzymes

Protein Name	Gene Name	Locus	Uniprot ID	Details
Inositol monophosphatase 1	IMPA1	8q21.13-q21.3	P29218	details
Inositol monophosphatase 2	IMPA2	18p11.2	O14732	details
Type II inositol 3,4-bisphosphate 4-phosphatase	INPP4B	4q31.21	O15327	details
Inositol-3-phosphate synthase 1	ISYNA1	19p13.11	Q9NPH2	details
Type I inositol 3,4-bisphosphate 4-phosphatase	INPP4A	2q11.2	Q96PE3	details
Inositol monophosphatase 3	IMPAD1	8q12.1	Q9NX62	details

Transporters

Not Available

Metal Bindings

Protein Name	Gene Name	Locus	Uniprot ID	Details
Annexin A3	ANXA3	4q21.21	P12429	details
Inositol monophosphatase 1	IMPA1	8q21.13-q21.3	P29218	details
Inositol monophosphatase 2	IMPA2	18p11.2	O14732	details
Inositol monophosphatase 3	IMPAD1	8q12.1	Q9NX62	details

Receptors

Not Available

Transcriptional Factors

Not Available

Concentrations Data

Not Available

External Links

HMDB ID

HMDB0000213

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

D-MYO-INOSITOL-1-MONOPHOSPHATE

BiGG ID

Not Available

Wikipedia Link

Inositol_phosphate

METLIN ID

359

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

18297

References

General References

Not Available

Enzymes

Enzyme Details

1. Inositol monophosphatase 1

General function:: Involved in inositol or phosphatidylinositol phosphatase activity
Specific function:: Responsible for the provision of inositol required for synthesis of phosphatidylinositol and polyphosphoinositides and has been implicated as the pharmacological target for lithium action in brain. Can use myo-inositol monophosphates, myo-inositol 1,3-diphosphate, myo-inositol 1,4-diphosphate, scyllo-inositol-phosphate, glucose-1-phosphate, glucose-6-phosphate, fructose-1-phosphate, beta-glycerophosphate, and 2'-AMP as substrates.
Gene Name:: IMPA1
Uniprot ID:: P29218
Molecular weight:: 36694.375

Enzyme Details

2. Inositol monophosphatase 2

General function:: Involved in inositol or phosphatidylinositol phosphatase activity
Specific function:: Can use myo-inositol monophosphates, scylloinositol 1,4-diphosphate, glucose-1-phosphate, beta-glycerophosphate, and 2'-AMP as substrates. Has been implicated as the pharmacological target for lithium Li(+) action in brain.
Gene Name:: IMPA2
Uniprot ID:: O14732
Molecular weight:: 31320.525

Enzyme Details

3. Type II inositol 3,4-bisphosphate 4-phosphatase

General function:: Involved in phosphatidyl-inositol-4,5-bisphosphate 4-ph
Specific function:: Catalyzes the hydrolysis of the 4-position phosphate of phosphatidylinositol 3,4-bisphosphate, inositol 1,3,4-trisphosphate and inositol 1,4-bisphosphate.
Gene Name:: INPP4B
Uniprot ID:: O15327
Molecular weight:: 104737.105

Enzyme Details

4. Inositol-3-phosphate synthase 1

General function:: Involved in inositol-3-phosphate synthase activity
Specific function:: Key enzyme in myo-inositol biosynthesis pathway that catalyzes the conversion of glucose 6-phosphate to 1-myo-inositol 1-phosphate in a NAD-dependent manner. Rate-limiting enzyme in the synthesis of all inositol-containing compounds.
Gene Name:: ISYNA1
Uniprot ID:: Q9NPH2
Molecular weight:: 55135.445

Enzyme Details

5. Type I inositol 3,4-bisphosphate 4-phosphatase

General function:: Involved in phosphatidyl-inositol-4,5-bisphosphate 4-ph
Specific function:: Catalyzes the hydrolysis of the 4-position phosphate of phosphatidylinositol 3,4-bisphosphate, inositol 1,3,4-trisphosphate and inositol 3,4-bisphosphate.
Gene Name:: INPP4A
Uniprot ID:: Q96PE3
Molecular weight:: 109954.68

Enzyme Details

6. Inositol monophosphatase 3

General function:: Involved in inositol or phosphatidylinositol phosphatase activity
Specific function:: May play a role in the formation of skeletal elements derived through endochondral ossification, possibly by clearing adenosine 3',5'-bisphosphate produced by Golgi sulfotransferases during glycosaminoglycan sulfation (By similarity).
Gene Name:: IMPAD1
Uniprot ID:: Q9NX62
Molecular weight:: 38681.15

Showing Compound Card for myo-Inositol 1-phosphate (CDB004821)

Structure for CDB004821 (myo-Inositol 1-phosphate)

Enzymes