Structure Database (LMSD)

Common Name
Poprunellelactone
Systematic Name
4R-hydroxy-2Z,5R-decenolide
Synonyms
LM ID
LMFA07040119
Formula
C10H16O3
Exact Mass
Calculate m/z
184.109945
Sum Composition
FA 10:2;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Lactones [FA0704]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Isolona cooperi (#306964)
Magnoliopsida (#3398)
Apoprunellelactone (APL), an antiprotozoal lactone from the stem barks of Isolona cooperi Hutch. & Dalziel (Annonaceae).,
Nat Prod Res, 2020
Pubmed ID: 32551938

String Representations

InChiKey (Click to copy)
PXBSVQSCXKMEGT-RKDXNWHRSA-N
InChi (Click to copy)
InChI=1S/C10H16O3/c1-2-3-4-5-9-8(11)6-7-10(12)13-9/h6-9,11H,2-5H2,1H3/t8-,9-/m1/s1
SMILES (Click to copy)
C1=CC(=O)O[C@H](CCCCC)[C@@H]1O

Other Databases

PubChem CID
171120998

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 1
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 190.29
Topological Polar Surface Area 48.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 1.98
Molar Refractivity 50.19

Admin

Created at
19th Jun 2020
Updated at
19th Jun 2020