Structure Database (LMSD)

Common Name
Paraminabeolide A
Systematic Name
(22R)-3,26-Dioxo-22,26-epoxyergosta-1,4,24-trien-18-al
Synonyms
  • 3,18-dioxo-witha-1,4,24-trienolide
LM ID
LMST01160034
Status
Active
Exact Mass
Calculate m/z
436.26136
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
TXZGYZBGLCFIQO-JFDBTBFLSA-N
InChi (Click to copy)
InChI=1S/C28H36O4/c1-16-13-25(32-26(31)17(16)2)18(3)22-7-8-24-21-6-5-19-14-20(30)9-11-27(19,4)23(21)10-12-28(22,24)15-29/h9,11,14-15,18,21-25H,5-8,10,12-13H2,1-4H3/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=O)[C@@]([H])([C@@](C)([H])[C@H]3CC(C)=C(C)C(=O)O3)CC[C@@]21[H])[H]

References

Reference
Paraminabeolides A-F, cytotoxic and anti-inflammatory marine withanolides from the soft coral Paraminabea acronocephala.
J Nat Prod, 2011
DOI: 10.1021/np2000705
PMID: 21425785

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Paraminabea (#361171)
Anthozoa (#6101)
Paraminabeolides A-F, cytotoxic and anti-inflammatory marine withanolides from the soft coral Paraminabea acronocephala.,
J Nat Prod, 2011
Pubmed ID: 21425785

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 5
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 450.48
Topological Polar Surface Area 62.51
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 5.66
Molar Refractivity 123.04

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Created at
12th Mar 2021
Updated at
12th Mar 2021