Showing Compound Inositol 1,3,4-trisphosphate (FDB022450)

Record Information

Version

1.0

Creation date

2011-09-21 00:14:13 UTC

Update date

2020-09-17 15:41:05 UTC

Primary ID

FDB022450

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Inositol 1,3,4-trisphosphate

Description

Inositol 1,3,4-trisphosphate, also known as 1,3,4-itp or I3S, 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. Inositol 1,3,4-trisphosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). Inositol 1,3,4-trisphosphate exists in all living species, ranging from bacteria to humans. Within humans, inositol 1,3,4-trisphosphate participates in a number of enzymatic reactions. In particular, inositol 1,3,4-trisphosphate can be converted into 1D-myo-inositol 1,3,4,6-tetrakisphosphate through the action of the enzyme inositol-tetrakisphosphate 1-kinase. In addition, inositol 1,3,4-trisphosphate can be converted into inositol 1,3,4,5-tetraphosphate through its interaction with the enzyme inositol-tetrakisphosphate 1-kinase. In humans, inositol 1,3,4-trisphosphate is involved in inositol metabolism.

CAS Number

98102-63-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(1S,3S,4S)-1,3,4-TRIO-myo-inositol	ChEBI
(1S,3S,4S)-1,3,4-TRIPHOSPHO-myo-inositol	ChEBI
1,3,4-Itp	HMDB
1D-myo-Inositol 1,3,4-trisate	ChEBI
1D-myo-Inositol 1,3,4-trisic acid	Generator
1D-Myo-inositol 1,3,4-trisphosphate	HMDB
1D-myo-Inositol 1,3,4-trisphosphate	hmdb
D-myo-Inositol 1,3,4-tris(phosphate)	HMDB
D-myo-Inositol 1,3,4-trisate	ChEBI
D-myo-Inositol 1,3,4-trisic acid	Generator

Showing 1 to 10 of 26 entries

Predicted Properties

Property	Value	Source
Water Solubility	14.8 g/L	ALOGPS
logP	-0.86	ALOGPS
logP	-4.2	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	0.54	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-6	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	260.97 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	68.39 m³·mol⁻¹	ChemAxon
Polarizability	29.73 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C6H15O15P3

IUPAC name

{[(1S,2R,3R,4S,5S,6S)-2,3,5-trihydroxy-4,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid

InChI Identifier

InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3+,4+,5+,6+/m1/s1

InChI Key

MMWCIQZXVOZEGG-MLQGYMEPSA-N

Isomeric SMILES

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

Average Molecular Weight

420.0956

Monoisotopic Molecular Weight

419.962379346

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 trisphosphate (CHEBI:18228 )

Ontology

Disposition

Biological location:

Subcellular:

Cytoplasm

Source:

Endogenous

Role

Industrial application:

Pharmaceutical industry:

Pharmaceutical

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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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
Predicted GC-MS	Inositol 1,3,4-trisphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-002b-7195200000-2871156f7c1e00704088	Spectrum
Predicted GC-MS	Inositol 1,3,4-trisphosphate, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0fka-8912544000-6466de288b248e0534c9	Spectrum
Predicted GC-MS	Inositol 1,3,4-trisphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - n/a 29V, negative	splash10-0006-0091000000-4748b18c24a28a83e10b	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - n/a 29V, negative	splash10-00ba-9030000000-32edb6df84b89249800a	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 10V, negative	splash10-0udi-0000900000-1b3fca9ae09a6e9974b5	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 13V, negative	splash10-0udi-0000900000-a276fc4491e761718dfa	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 16V, negative	splash10-0udi-0002900000-bcbe8de3f6c9f3878dc2	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 21V, negative	splash10-0udi-1609700000-8524975955b3b52a5188	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 26V, negative	splash10-0pk9-4809100000-bd4057c77d97fcd8899c	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 31V, negative	splash10-056r-9805000000-7df4af8b6064aead614d	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 36V, negative	splash10-004i-9401000000-4c1e912ddb150b70b5d4	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 43V, negative	splash10-004i-9200000000-84c539d19c53654b7250	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 50V, negative	splash10-004i-9100000000-588efa0963cb71999431	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 60V, negative	splash10-004i-9000000000-6a2554d172da41062ddd	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - n/a 29V, negative	splash10-0udi-0109000000-0e68666378959fa09055	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - n/a 29V, negative	splash10-004i-9000000000-46d4cee1b5ac630ba9b8	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - n/a 29V, negative	splash10-0zfr-0890000000-107341de028331b689c2	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - n/a 29V, negative	splash10-004i-6900000000-dc0e986525b75ecb2fb0	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - n/a 29V, negative	splash10-08gi-0849000000-19971dee01d98c786cd0	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - n/a 29V, negative	splash10-0a4i-0952000000-fd8d641519350c7213ea	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 10V, negative	splash10-014i-0000900000-d3ffebcbd2b7887c7769	2020-07-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-3008900000-e987cfb2603d94f1a6a4	2016-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uk9-2006900000-95047338604f8928313f	2016-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-4291000000-8e9bb388f01ec6d535ab	2016-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-4001900000-395b5e207aa26dd43f27	2016-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9003200000-5e6369906fdedd08ad60	2016-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-4b72b937fe3bf7fe817e	2016-09-14	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

18228

Phenol-Explorer ID

Not Available

DrugBank ID

DB01729

HMDB ID

HMDB01143

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

37172

KNApSAcK ID

Not Available

HET ID

I3S

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

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

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Name	Gene Name	UniProt ID
Inositol polyphosphate 5-phosphatase K	INPP5K	Q9BT40
Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2	INPPL1	O15357
Phosphatidylinositol 4,5-bisphosphate 5-phosphatase A	INPP5J	Q15735