Decarestrictine A1
PubChem CID
24853881
Structure
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.
Chemical Structure Depiction
(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)
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)
JCWPVPJYCLLPQL-PHKLUEOISA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
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)
C10H14O4
Computed by PubChem 2.1 (PubChem release 2019.06.18)
decarestrictine A
Property Name
Property Value
Reference
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)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Isotope Count
Same Parent, Connectivity Count
Same Parent, Isotope Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- Japan Chemical Substance Dictionary (Nikkaji)
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Decarestrictine Ahttps://www.wikidata.org/wiki/Q110187240LOTUS Treehttps://lotus.naturalproducts.net/
- Metabolomics Workbench
- Wikidatabotryolide Bhttps://www.wikidata.org/wiki/Q110187240
- Wiley
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.htmldecarestrictine Ahttps://www.ncbi.nlm.nih.gov/mesh/67073573
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS