Structure Database (LMSD)

Common Name
Minabeolide-8
Systematic Name
28-nor-3-oxo-11α-acetoxy-with-4-enolide
Synonyms
LM ID
LMST01160009
Formula
C29H42O5
Exact Mass
Calculate m/z
470.303225
Sum Composition
ST 29:5;O5
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

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

String Representations

InChiKey (Click to copy)
INZKQBNBXNYQRQ-YVGPYMOQSA-N
InChi (Click to copy)
InChI=1S/C29H42O5/c1-16-6-11-24(34-27(16)32)17(2)22-9-10-23-21-8-7-19-14-20(31)12-13-28(19,4)26(21)25(33-18(3)30)15-29(22,23)5/h14,16-17,21-26H,6-13,15H2,1-5H3/t16?,17-,21-,22+,23-,24?,25+,26+,28-,29+/m0/s1
SMILES (Click to copy)
[C@]12(CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@H](OC(=O)C)C[C@]1(C)[C@@]([H])([C@@](C)([H])C3CCC(C)C(=O)O3)CC[C@@]21[H])[H]

Other Databases

PubChem CID
52931505

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 5
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 481.85
Topological Polar Surface Area 71.74
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 6.23
Molar Refractivity 129.60

Admin

Created at
-
Updated at
-