Human Metabolome Database Version 3.5

Showing metabocard for D-Myo-inositol 4-phosphate (HMDB01313)

Record Information
Version 3.5
Creation Date 2005-11-16 08:48:42 -0700
Update Date 2013-02-08 17:10:18 -0700
HMDB ID HMDB01313
Secondary Accession Numbers None
Metabolite Identification
Common Name D-Myo-inositol 4-phosphate
Description D-Myo-inositol 4-phosphate is a substrate for Inositol monophosphatase, Inositol polyphosphate 1-phosphatase and Inositol monophosphatase 2.
Structure Thumb
Download: MOL | SDF | PDB | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. 1D-Myo-inositol 4-monophosphate
  2. 1D-Myo-inositol 4-phosphate
  3. D-Myo-inositol-4-phosphate
  4. D-Myoinositol 4-phosphate
  5. Inositol 4-phosphate
  6. Myo-inositol 4-phosphate
Chemical Formula C6H13O9P
Average Molecular Weight 260.1358
Monoisotopic Molecular Weight 260.029718526
IUPAC Name {[(1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphonic acid
Traditional IUPAC Name [(1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphonic acid
CAS Registry Number 46495-39-0
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-CNWJWELYSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Aliphatic Homomonocyclic Compounds
Class Cyclic Alcohols and Derivatives
Sub Class Cyclitols and Derivatives
Other Descriptors
  • Cyclic Alcohols and Derivatives
  • Organic Compounds
Substituents
  • 1,2 Diol
  • Cyclohexane
  • Organic Hypophosphite
  • Organic Phosphite
  • Phosphoric Acid Ester
  • Secondary Alcohol
Direct Parent Inositol Phosphates
Ontology
Status Expected and Not Quantified
Origin
  • Endogenous
Biofunction
  • Component of Inositol phosphate metabolism
Application Not Available
Cellular locations
  • Cytoplasm (predicted from logP)
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
Water Solubility 39.5 g/L ALOGPS
LogP -1.98 ALOGPS
LogP -3.9 ChemAxon
LogS -0.82 ALOGPS
pKa (strongest acidic) 1.16 ChemAxon
pKa (strongest basic) -3.6 ChemAxon
Hydrogen Acceptor Count 8 ChemAxon
Hydrogen Donor Count 7 ChemAxon
Polar Surface Area 167.91 A2 ChemAxon
Rotatable Bond Count 2 ChemAxon
Refractivity 46.65 ChemAxon
Polarizability 20.56 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge -2 ChemAxon
Spectra
Sorry, spectra are temporarily unavailable.
Biological Properties
Cellular Locations
  • Cytoplasm (predicted from logP)
Biofluid Locations Not Available
Tissue Location Not Available
Pathways
Name SMPDB Link KEGG Link
Inositol Metabolism SMP00011 map00562 Link_out
Inositol Phosphate Metabolism SMP00462 map00562 Link_out
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
DrugBank Metabolite ID Not Available
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID FDB022548
KNApSAcK ID Not Available
Chemspider ID 17216102 Link_out
KEGG Compound ID C03546 Link_out
BioCyc ID D-MYO-INOSITOL-4-PHOSPHATE Link_out
BiGG ID 42060 Link_out
Wikipedia Link Not Available
NuGOwiki Link HMDB01313 Link_out
Metagene Link HMDB01313 Link_out
METLIN ID 6151 Link_out
PubChem Compound Not Available
PDB ID Not Available
ChEBI ID 18384 Link_out
References
Synthesis Reference Billington, David C.; Baker, Raymond; Kulagowski, Janusz J.; Mawer, Ian M. Synthesis of myo-inositol 1-phosphate and 4-phosphate, and of their individual enantiomers. Journal of the Chemical Society, Chemical Communications (1987), (4), 314-16.
Material Safety Data Sheet (MSDS) Not Available
General References Not Available

Enzymes
Name: Inositol polyphosphate 1-phosphatase
Reactions:
1D-Myo-inositol 1,4-bisphosphate + Water unknown D-Myo-inositol 4-phosphate + Phosphoric acid details
Gene Name: INPP1
Uniprot ID: P49441 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
Name: Inositol monophosphatase 1
Reactions:
D-Myo-inositol 4-phosphate + Water unknown Myoinositol + Phosphoric acid details
Gene Name: IMPA1
Uniprot ID: P29218 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
Name: Inositol monophosphatase 2
Reactions:
D-Myo-inositol 4-phosphate + Water unknown Myoinositol + Phosphoric acid details
Gene Name: IMPA2
Uniprot ID: O14732 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
Name: Inositol monophosphatase 3
Reactions:
D-Myo-inositol 4-phosphate + Water unknown Myoinositol + Phosphoric acid details
Gene Name: IMPAD1
Uniprot ID: Q9NX62 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA