Human Metabolome Database Version 3.5

Showing metabocard for Myo-inositol 1-phosphate (HMDB00213)

Record Information
Version 3.5
Creation Date 2005-11-16 08:48:42 -0700
Update Date 2013-02-08 17:08:05 -0700
HMDB ID HMDB00213
Secondary Accession Numbers None
Metabolite Identification
Common 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 Link_out).
Structure Thumb
Download: MOL | SDF | PDB | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. 1-(Dihydrogen phosphate) DL-myo-Inositol
  2. 1-(Dihydrogen phosphate) myo-Inositol
  3. DL-myo-Inositol 1-phosphate
  4. Myo-Inositol 1-monophosphate
  5. Myo-Inositol 1-phosphate
  6. Myo-Inositol-1-phosphate
  7. Myoinositol 1-phosphate
Chemical Formula C6H13O9P
Average Molecular Weight 260.1358
Monoisotopic Molecular Weight 260.029718526
IUPAC Name {[(1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphonic acid
Traditional IUPAC Name [(1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphonic acid
CAS Registry Number 573-35-3
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-PTQMNWPWSA-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
  • Second messenger
Application Not Available
Cellular locations Not Available
Physical Properties
State Solid
Experimental Properties
Property Value Reference
Melting Point 195 °C Not Available
Boiling Point Not Available Not Available
Water Solubility 333.0 mg/mL 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 20.63 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge -2 ChemAxon
Spectra
Gas-MS Spectrum
MS/MS Spectrum GC-MS
MS/MS Spectrum GC-MS
Biological Properties
Cellular Locations Not Available
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 FDB021907
KNApSAcK ID Not Available
Chemspider ID 17215924 Link_out
KEGG Compound ID C04006 Link_out
BioCyc ID 1-L-MYO-INOSITOL-1-P Link_out
BiGG ID Not Available
Wikipedia Link Not Available
NuGOwiki Link HMDB00213 Link_out
Metagene Link HMDB00213 Link_out
METLIN ID 5223 Link_out
PubChem Compound Not Available
PDB ID Not Available
ChEBI ID 18169 Link_out
References
Synthesis Reference Klyashchitskii, B. A.; Pimenova, V. V.; Shvets, V. I.; Sokolov, S. D.; Preobrazhenskii, N. A. Total synthesis of sn-myoinositol 1-phosphate. Zhurnal Obshchei Khimii (1969), 39(10), 2373.
Material Safety Data Sheet (MSDS) Download (PDF)
General References Not Available

Enzymes
Name: Annexin A3
Reactions: Not Available
Gene Name: ANXA3
Uniprot ID: P12429 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
Name: Inositol monophosphatase 1
Reactions:
Myo-inositol 1-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:
Myo-inositol 1-phosphate + Water unknown Myoinositol + Phosphoric acid details
Gene Name: IMPA2
Uniprot ID: O14732 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
Name: Type II inositol 3,4-bisphosphate 4-phosphatase
Reactions:
1D-Myo-inositol 3,4-bisphosphate + Water unknown Myo-inositol 1-phosphate + Phosphoric acid details
Gene Name: INPP4B
Uniprot ID: O15327 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
Name: Inositol-3-phosphate synthase 1
Reactions:
Glucose 6-phosphate unknown Myo-inositol 1-phosphate details
Gene Name: ISYNA1
Uniprot ID: Q9NPH2 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
Name: Type I inositol 3,4-bisphosphate 4-phosphatase
Reactions:
1D-Myo-inositol 3,4-bisphosphate + Water unknown Myo-inositol 1-phosphate + Phosphoric acid details
Gene Name: INPP4A
Uniprot ID: Q96PE3 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
Name: Inositol monophosphatase 3
Reactions:
Myo-inositol 1-phosphate + Water unknown Myoinositol + Phosphoric acid details
Gene Name: IMPAD1
Uniprot ID: Q9NX62 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA