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1D-myo-inositol 3,4-biphosphate(4-)

PubChem CID
21120281
Structure
1D-myo-inositol 3,4-biphosphate(4-)_small.png
1D-myo-inositol 3,4-biphosphate(4-)_3D_Structure.png
Molecular Formula
Synonyms
  • 1D-myo-inositol 3,4-biphosphate(4-)
  • inositol (3,4)-bisphosphate
  • CHEBI:83241
  • D-myo-inositol (3,4)-bisphosphate
  • 1D-myo-inositol (3,4)-bisphosphate
Molecular Weight
336.08 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2007-12-05
  • Modify:
    2025-01-11
Description
1D-myo-inositol 3,4-biphosphate(4-) is an inositol phosphate oxoanion obtained by deprotonation of the phospho groups of 1D-myo-inositol 3,4-biphosphate; major species at pH 7.3. It is a conjugate base of a 1D-myo-inositol 3,4-bisphosphate.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1D-myo-inositol 3,4-biphosphate(4-).png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S,2R,3S,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-phosphonatooxycyclohexyl] phosphate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

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)/p-4/t1-,2-,3-,4+,5-,6-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

MCKAJXMRULSUKI-CNWJWELYSA-J
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C6H10O12P2-4
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
336.08 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
-6.2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
335.96474975 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
335.96474975 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
226 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
-4
Reference
Computed by PubChem
Property Name
Complexity
Property Value
365
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
6
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Pharmacology and Biochemistry

6.1 Biochemical Reactions

7 Literature

7.1 Consolidated References

7.2 Chemical Co-Occurrences in Literature

7.3 Chemical-Gene Co-Occurrences in Literature

7.4 Chemical-Disease Co-Occurrences in Literature

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 Chemical Co-Occurrences in Patents

8.3 Chemical-Disease Co-Occurrences in Patents

9 Interactions and Pathways

9.1 Pathways

10 Classification

10.1 ChEBI Ontology

10.2 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. ChEBI
  2. Rhea - Annotated Reactions Database
    LICENSE
    Rhea has chosen to apply the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/). This means that you are free to copy, distribute, display and make commercial use of the database in all legislations, provided you credit (cite) Rhea.
    https://www.rhea-db.org/help/license-disclaimer
  3. Wikidata
    1D-myo-inositol 3,4-biphosphate(4-)
    https://www.wikidata.org/wiki/Q27156703
  4. PubChem
  5. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS