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Human Metabolome Database Version 3.5

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Showing metabocard for 1D-Myo-inositol 3,4-bisphosphate (HMDB06235)

Record Information
Version 3.5
Creation Date 2007-05-22 12:41:52 -0600
Update Date 2013-02-08 17:14:36 -0700
HMDB ID HMDB06235
Secondary Accession Numbers None
Metabolite Identification
Common Name 1D-Myo-inositol 3,4-bisphosphate
Description 1D-myo-Inositol 3,4-bisphosphate is an intermediate in inositol phosphate metabolism. 1D-myo-Inositol 3,4-bisphosphate is converted from 1D-myo-inositol-3-phosphate via inositol polyphosphate-4-phosphatase [EC:3.1.3.66].
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. 1D-Myo-inositol 3,4-bis(dihydrogen phosphate)
  2. D-Myo-Inositol 3,4-bisphosphate
  3. Inositol 3,4-bisphosphate
Chemical Formula C6H14O12P2
Average Molecular Weight 340.1157
Monoisotopic Molecular Weight 339.996048936
IUPAC Name {[(1S,2S,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid
Traditional IUPAC Name [(1S,2S,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid
CAS Registry Number 103597-56-4
SMILES O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O
InChI Identifier InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5-,6-/m0/s1
InChI Key MCKAJXMRULSUKI-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
  • myo-inositol bisphosphate(ChEBI)
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 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
Water Solubility 23.7 g/L ALOGPS
LogP -1.31 ALOGPS
LogP -4 ChemAxon
LogS -1.16 ALOGPS
pKa (strongest acidic) 0.66 ChemAxon
pKa (strongest basic) -3.6 ChemAxon
Hydrogen Acceptor Count 10 ChemAxon
Hydrogen Donor Count 8 ChemAxon
Polar Surface Area 214.44 A2 ChemAxon
Rotatable Bond Count 4 ChemAxon
Refractivity 57.52 ChemAxon
Polarizability 25.03 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge -4 ChemAxon
Spectra
Not Available
Biological Properties
Cellular Locations
  • Cytoplasm
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
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID FDB023852
KNApSAcK ID Not Available
Chemspider ID 389196 Link_out
KEGG Compound ID C04063 Link_out
BioCyc ID PHOSPHATIDYLINOSITOL-345-TRIPHOSPHATE Link_out
BiGG ID 43066 Link_out
Wikipedia Link Not Available
NuGOwiki Link HMDB06235 Link_out
Metagene Link HMDB06235 Link_out
METLIN ID Not Available
PubChem Compound 440211 Link_out
PDB ID Not Available
ChEBI ID 28858 Link_out
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Not Available
General References Not Available
Enzymes
Name: Inositol polyphosphate 1-phosphatase
Reactions:
  • 1D-myo-inositol 1,4-bisphosphate + H2O = 1D-myo-inositol 4-phosphate + phosphate [RN:R03393]
Gene Name: INPP1
Uniprot ID: P49441 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
Name: Type II inositol-3,4-bisphosphate 4-phosphatase
Reactions:
  • 1-phosphatidyl-myo-inositol 3,4-bisphosphate + H2O = 1-phosphatidyl-1D-myo-inositol 3-phosphate + phosphate [RN:R07299]
Gene Name: INPP4B
Uniprot ID: O15327 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
Name: Type I inositol-3,4-bisphosphate 4-phosphatase
Reactions:
  • 1-phosphatidyl-myo-inositol 3,4-bisphosphate + H2O = 1-phosphatidyl-1D-myo-inositol 3-phosphate + phosphate [RN:R07299]
Gene Name: INPP4A
Uniprot ID: Q96PE3 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA