Structure Database (LMSD)

O H H O O H H
Common Name
Sinubrasolide L
Systematic Name
(24S,25R)-3-oxo-witha-1,4-dienolide
Synonyms
LM ID
LMST01160056
Formula
C28H40O3
Exact Mass
Calculate m/z
424.297745
Sum Composition
ST 28:5;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Withanolides and derivatives [ST0116]

String Representations

InChiKey (Click to copy)
PUFLTJAOMGFPSC-UZPHHUJESA-N
InChi (Click to copy)
InChI=1S/C28H40O3/c1-16-14-25(31-26(30)17(16)2)18(3)22-8-9-23-21-7-6-19-15-20(29)10-12-27(19,4)24(21)11-13-28(22,23)5/h10,12,15-18,21-25H,6-9,11,13-14H2,1-5H3/t16-,17+,18-,21-,22+,23-,24-,25+,27-,28+/m0/s1
SMILES (Click to copy)
[C@]12(CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@H](C)[C@@H]3OC([C@@H]([C@@H](C)C3)C)=O)CC[C@@]21[H])[H]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Sinularia brassica (#668394)
Anthozoa (#6101)
Structural diversity of bioactive steroid compounds isolated from soft corals in the period 2015-2020.,
J Steroid Biochem Mol Biol, 2022
Pubmed ID: 35031429

Other Databases

PubChem CID
137637414

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings
Rotatable Bonds 2
Van der Waals Molecular Volume 446.97
Topological Polar Surface Area 45.44
Hydrogen Bond Donors
Hydrogen Bond Acceptors 3
logP 6.42
Molar Refractivity 122.61

Admin

Created at
9th Feb 2022
Updated at
9th Feb 2022