inositol 4-phosphate   Click here for help

GtoPdb Ligand ID: 5205

Synonyms: 1D-myo-inositol 4-phosphate
PDB Ligand
Compound class: Metabolite
Comment: One of the myo-inositol monophosphates
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 7
Rotatable bonds 2
Topological polar surface area 177.72
Molecular weight 260.03
XLogP -3.54
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC1C(OP(=O)(O)O)C(O)C(C(C1O)O)O
Isomeric SMILES O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](O)[C@H]([C@@H]([C@@H]1O)O)O
InChI 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
Classification Click here for help
Compound class Metabolite
IUPAC Name Click here for help
{[(1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphonic acid
Synonyms Click here for help
1D-myo-inositol 4-phosphate
Database Links Click here for help
CAS Registry No. 46495-39-0
ChEBI CHEBI:18384
GtoPdb PubChem SID 178101891
PubChem CID 440043
RCSB PDB Ligand I4D
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