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D-glycero-alpha-D-manno-heptose 7-phosphate

PubChem CID
449154
Structure
D-glycero-alpha-D-manno-heptose 7-phosphate_small.png
D-glycero-alpha-D-manno-heptose 7-phosphate_3D_Structure.png
Molecular Formula
Synonyms
  • D-glycero-alpha-D-manno-heptose 7-phosphate
  • D-GLYCERO-D-MANNOPYRANOSE-7-PHOSPHATE
  • 7-O-phosphono-D-glycero-alpha-D-manno-heptopyranose
  • M7P
  • D-glycero-alpha-D-manno-heptose 7-(dihydrogen phosphate)
Molecular Weight
290.16 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-06-24
  • Modify:
    2025-01-11
Description
D-glycero-alpha-D-manno-heptose 7-phosphate is the 1-alpha-anomer of D-glycero-D-manno-heptose 7-phosphate. It is a conjugate acid of a D-glycero-alpha-D-manno-heptose 7-phosphate(2-).

1 Structures

1.1 2D Structure

Chemical Structure Depiction
D-glycero-alpha-D-manno-heptose 7-phosphate.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
a-DDManHep7P
LINUCS
[][a-DDManHepp7P]{}
IUPAC
7-O-phosphono-D-glycero-alpha-D-manno-heptopyranose

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

[(2R)-2-hydroxy-2-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethyl] dihydrogen phosphate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/t2-,3+,4+,5+,6-,7+/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

SDADNVAZGVDAIM-QTNLNCNHSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O)OP(=O)(O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C7H15O10P
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3.3 Other Identifiers

3.3.1 ChEBI ID

3.3.2 DrugBank ID

3.3.3 KEGG ID

3.3.4 Metabolomics Workbench ID

3.3.5 Wikidata

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
290.16 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-4.3
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
290.04028367 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
290.04028367 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
177 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
18
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
317
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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 2019.01.04)

4.2 Chemical Classes

4.2.1 Drugs

Pharmaceuticals -> Listed in ZINC15
S55 | ZINC15PHARMA | Pharmaceuticals from ZINC15 | DOI:10.5281/zenodo.3247749

6 Literature

6.1 Consolidated References

7 Interactions and Pathways

7.1 Protein Bound 3D Structures

7.1.1 Ligands from Protein Bound 3D Structures

PDBe Ligand Code
PDBe Structure Code
PDBe Conformer

7.2 Chemical-Target Interactions

8 Classification

8.1 ChEBI Ontology

8.2 NORMAN Suspect List Exchange Classification

8.3 Glycan Naming and Subsumption Ontology (GNOme)

8.4 MolGenie Organic Chemistry Ontology

9 Information Sources

  1. ChEBI
    D-glycero-alpha-D-manno-heptose 7-phosphate
    https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:43786
  2. DrugBank
    LICENSE
    Creative Common's Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/legalcode)
    https://www.drugbank.ca/legal/terms_of_use
    D-Glycero-D-Mannopyranose-7-Phosphate
    https://www.drugbank.ca/drugs/DB02470
  3. KEGG
    LICENSE
    Academic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial license
    https://www.kegg.jp/kegg/legal.html
  4. Metabolomics Workbench
  5. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    D-glycero-d-manno-heptose 7-phosphate
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  6. Protein Data Bank in Europe (PDBe)
  7. RCSB Protein Data Bank (RCSB PDB)
    LICENSE
    Data files contained in the PDB archive (ftp://ftp.wwpdb.org) are free of all copyright restrictions and made fully and freely available for both non-commercial and commercial use. Users of the data should attribute the original authors of that structural data.
    https://www.rcsb.org/pages/policies
  8. Wikidata
    D-glycero-alpha-D-manno-heptose 7-phosphate
    https://www.wikidata.org/wiki/Q27120528
  9. PubChem
  10. Glycan Naming and Subsumption Ontology (GNOme)
    GNOme
  11. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS