Penilactonol A
PubChem CID
156581960
Structure
Molecular Formula
Synonyms
- Penilactonol A
- 3-((1S,2R)-1,2-dihydroxypropyl)-5-ethylidenefuran-2-one
- 3-[(1S,2R)-1,2-dihydroxypropyl]-5-ethylidenefuran-2-one
- CHEBI:210074
- 3-[(1S,2R)-1,2-dihydroxypropyl]-5-ethylideneuran-2-one
Molecular Weight
184.19 g/mol
Computed by PubChem 2.1 (PubChem release 2021.08.13)
Dates
- Create:2021-08-24
- Modify:2024-12-07
Description
Penilactonol A is a butenolide.
Penilactonol A has been reported in Penicillium chrysogenum with data available.
Chemical Structure Depiction
3-[(1S,2R)-1,2-dihydroxypropyl]-5-ethylidenefuran-2-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.08.13)
InChI=1S/C9H12O4/c1-3-6-4-7(9(12)13-6)8(11)5(2)10/h3-5,8,10-11H,1-2H3/t5-,8-/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.08.13)
VRGAWPRZBNJILQ-SVGQVSJJSA-N
Computed by InChI 1.0.6 (PubChem release 2021.08.13)
CC=C1C=C(C(=O)O1)[C@@H]([C@@H](C)O)O
Computed by OEChem 2.3.0 (PubChem release 2021.08.13)
C9H12O4
Computed by PubChem 2.1 (PubChem release 2021.08.13)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
184.19 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.08.13)
Property Name
XLogP3-AA
Property Value
0.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.08.13)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.08.13)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.08.13)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.08.13)
Property Name
Exact Mass
Property Value
184.07355886 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.08.13)
Property Name
Monoisotopic Mass
Property Value
184.07355886 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.08.13)
Property Name
Topological Polar Surface Area
Property Value
66.8Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.08.13)
Property Name
Heavy Atom Count
Property Value
13
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
277
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.08.13)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
2
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
1
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 2021.08.13)
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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
- ChEBI
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Penilactonol Ahttps://www.wikidata.org/wiki/Q110170996LOTUS Treehttps://lotus.naturalproducts.net/
- Metabolomics Workbench
- WikidataPenilactonol Ahttps://www.wikidata.org/wiki/Q110170996
- PubChem
- The Natural Products AtlasLICENSEThe Natural Products Atlas is licensed under a Creative Commons Attribution 4.0 International License.https://www.npatlas.org/termsThe Natural Products Atlas Classificationhttps://www.npatlas.org/
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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