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Decarestrictine A1

PubChem CID
24853881
Structure
Decarestrictine A1_small.png
Decarestrictine A1_3D_Structure.png
Molecular Formula
Synonyms
  • Decarestrictine A
  • 127393-90-2
  • Decarestrictine A1
  • (1S,3R,7R,8Z,10R)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one
Molecular Weight
198.22 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2008-07-21
  • Modify:
    2024-12-07
Description
Decarestrictine A has been reported in Penicillium simplicissimum with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Decarestrictine A1.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,3R,7R,8Z,10R)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C10H14O4/c1-6-4-9-8(14-9)3-2-7(11)5-10(12)13-6/h2-3,6-9,11H,4-5H2,1H3/b3-2-/t6-,7+,8-,9+/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

JCWPVPJYCLLPQL-PHKLUEOISA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C[C@@H]1C[C@H]2[C@H](O2)/C=C\[C@@H](CC(=O)O1)O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C10H14O4
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 Metabolomics Workbench ID

2.3.2 Nikkaji Number

2.3.3 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

decarestrictine A

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
198.22 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
0.1
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
198.08920892 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
198.08920892 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
59.1Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
14
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
261
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
4
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
1
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 2010.01.29)

5 Chemical Vendors

6 Literature

6.1 Consolidated References

6.2 NLM Curated PubMed Citations

6.3 Wiley References

7 Taxonomy

The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106

8 Classification

8.1 MeSH Tree

8.2 LOTUS Tree

8.3 MolGenie Organic Chemistry Ontology

9 Information Sources

CONTENTS