Structure Database (LMSD)
Common Name
Minabeolide-1
Systematic Name
3-oxo-witha-1,4,24-trienolide
Synonyms
LM ID
LMST01160002
Formula
Exact Mass
Calculate m/z
422.282095
Sum Composition
Status
Curated
3D model of Minabeolide-1
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Paraminabea
(#361171)
Anthozoa
(#6101)
Minabeolides: a group of withanolides from a soft coral, Minabea sp,
J Org Chem, 1988
J Org Chem, 1988
DOI:
10.1021/jo00252a008
String Representations
InChiKey (Click to copy)
XNASBJNLSIWJAM-CCSWOSDBSA-N
InChi (Click to copy)
InChI=1S/C28H38O3/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/t18-,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@@](C)([H])[C@H]3CC(C)=C(C)C(=O)O3)CC[C@@]21[H])[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
5
Aromatic Rings
0
Rotatable Bonds
2
Van der Waals Molecular Volume
444.33
Topological Polar Surface Area
45.44
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
3
logP
6.48
Molar Refractivity
122.65
Admin
Created at
-
Updated at
12th Mar 2021