Structure Database (LMSD)

Common Name
Asperbutanolide B
Systematic Name
Synonyms
LM ID
LMFA07040216
Formula
C16H22O5
Exact Mass
Calculate m/z
294.146725
Sum Composition
FA 16:5;O3
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Lactones [FA0704]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]
Branched fatty acids [FA0102]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Aspergillus tabacinus (#1220209)
Eurotiomycetes (#147545)
New antimicrobial butanolides from a deep sea-derived fungus Aspergillus tabacinus LW82.,
J Antibiot (Tokyo), 2025
Pubmed ID: 40490501

String Representations

InChiKey (Click to copy)
SVYRBZGYKWVZLC-NTRIPYRLSA-N
InChi (Click to copy)
InChI=1S/C16H22O5/c1-3-4-8-12(15(18)19)9-6-5-7-10-13-14(17)11(2)16(20)21-13/h5-7,9-11,13-14,17H,3-4,8H2,1-2H3,(H,18,19)/b6-5+,10-7+,12-9+/t11-,13+,14+/m0/s1
SMILES (Click to copy)
C(/C(/CCCC)=C/C=C/C=C/[C@H]1OC(=O)[C@@H](C)[C@H]1O)(=O)O

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 1
Aromatic Rings
Rotatable Bonds 7
Van der Waals Molecular Volume 303.75
Topological Polar Surface Area 85.90
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 2.80
Molar Refractivity 79.60

Admin

Created at
23rd Jun 2025
Updated at
23rd Jun 2025