Bovine Metabolome Database: Showing metabocard for Inositol cyclic phosphate (BMDB0001125)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 22:41:25 UTC

Update Date

2020-04-22 15:06:46 UTC

BMDB ID

BMDB0001125

Secondary Accession Numbers

BMDB01125

Metabolite Identification

Common Name

Inositol cyclic phosphate

Description

Inositol cyclic phosphate belongs to the class of organic compounds known as organic phosphoric acids and derivatives. These are organic compounds containing phosphoric acid or a derivative thereof. Inositol cyclic phosphate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
D-Myo-inositol 1,2-cyclic phosphate	ChEBI
Myo-inositol 1,2-cyclic phosphate	ChEBI
1D-Myo-inositol 1,2-cyclic phosphate	Kegg
D-Myo-inositol 1,2-cyclic phosphoric acid	Generator
Myo-inositol 1,2-cyclic phosphoric acid	Generator
1D-Myo-inositol 1,2-cyclic phosphoric acid	Generator
Inositol cyclic phosphoric acid	Generator
Inositol 1,2-cyclic phosphate	HMDB
Inositol cyclic-1,2-monophosphate	HMDB
Inositol cyclic phosphate, (D)-isomer	HMDB
Myoinositol 1,2-cyclic phosphate	HMDB
Inositol cyclic phosphate	MeSH

Chemical Formula

C₆H₁₁O₈P

Average Molecular Weight

242.1205

Monoisotopic Molecular Weight

242.01915384

IUPAC Name

(3aR,4R,5S,6S,7R,7aS)-2,4,5,6,7-pentahydroxy-hexahydro-2H-1,3,2λ⁵-benzodioxaphosphol-2-one

Traditional Name

inositol 1,2-cyclic phosphate

CAS Registry Number

43119-57-9

SMILES

O[C@H]1[C@H]2OP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C6H11O8P/c7-1-2(8)4(10)6-5(3(1)9)13-15(11,12)14-6/h1-10H,(H,11,12)/t1-,2-,3+,4+,5-,6+/m0/s1

InChI Key

SXHMVNXROAUURW-FTYOSCRSSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organic phosphoric acids and derivatives. These are organic compounds containing phosphoric acid or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Not Available

Direct Parent

Organic phosphoric acids and derivatives

Alternative Parents

Substituents

Organic phosphoric acid derivative
Cyclitol or derivatives
1,3_dioxaphospholane
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

myo-inositol cyclic phosphate (CHEBI:18426 )

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cytoplasm

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.9	ALOGPS
logP	-3	ChemAxon
logS	-0.64	ALOGPS
pKa (Strongest Acidic)	1.78	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	42.87 m³·mol⁻¹	ChemAxon
Polarizability	19.03 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0089-2930000000-c749da37804623082943	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-016u-3329660000-e485841b1e6246c7e070	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-7eda9e0d437da3249fe2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002f-0190000000-ea57ccf34af155286eec	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9200000000-1c996a9eb1c0a6fbcfed	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-90809cef8b443e05e700	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01vo-3980000000-3ba35ca42fc9cb1861ee	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06vi-9100000000-e0dc9b72c298686ab707	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-ff4f2501ddc7c779e19c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0090000000-c677579ba3bbddba0067	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fdn-9600000000-4cc6167012c54433b00d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-419db962ad2b749d1fb2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-1090000000-73792d7f0d61cf2343ba	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03fr-9300000000-61740087175d0110e32a	View in MoNA
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0001125

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022438

KNApSAcK ID

Not Available

Chemspider ID

109081

KEGG Compound ID

C04299

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6020

PubChem Compound

122331

PDB ID

Not Available

ChEBI ID

18426

References

Synthesis Reference

Connolly T M; Wilson D B; Bross T E; Majerus P W Isolation and characterization of the inositol cyclic phosphate products of phosphoinositide cleavage by phospholipase C. Metabolism in cell-free extracts. The Journal of biological chemistry (1986), 261(1), 122-6.

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Inositol cyclic phosphate (BMDB0001125)

Structure for BMDB0001125 (Inositol cyclic phosphate)