Structure Database (LMSD)

O HO O O
Common Name
Mycenolide A
Systematic Name
(4s)-10-Hydroxy-10-methyl-11-oxo-dodec-2-en-1,4-olide
Synonyms
LM ID
LMFA07040187
Formula
C13H20O4
Exact Mass
Calculate m/z
240.13616
Sum Composition
FA 13:3;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
CIXUOGLICKUHDS-AMGKYWFPSA-N
InChi (Click to copy)
InChI=1S/C13H20O4/c1-10(14)13(2,16)9-5-3-4-6-11-7-8-12(15)17-11/h7-8,11,16H,3-6,9H2,1-2H3/t11-,13?/m0/s1
SMILES (Click to copy)
C1=CC(=O)O[C@H]1CCCCCC(O)(C)C(=O)C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Streptomyces sp. 4054 (#1282933)
Actinomycetia (#1760)
Mycenolide A, new butenolide from a marine sediment-derived bacterium Streptomyces sp. 4054.,
Nat Prod Res, 2019
Pubmed ID: 30964338

Other Databases

PubChem CID
154926171

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 1
Aromatic Rings
Rotatable Bonds 7
Van der Waals Molecular Volume 248.34
Topological Polar Surface Area 65.67
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 2.33
Molar Refractivity 64.43

Admin

Created at
6th Jun 2022
Updated at
6th Jun 2022