Structure Database (LMSD)

Common Name
Minabeolide-4
Systematic Name
28-nor-3-oxo-witha-1,4-dienolide
Synonyms
LM ID
LMST01160005
Status
Active
Exact Mass
Calculate m/z
410.282095
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)
OIROZVSBVQAEPT-NQWODNNOSA-N
InChi (Click to copy)
InChI=1S/C27H38O3/c1-16-5-10-24(30-25(16)29)17(2)21-8-9-22-20-7-6-18-15-19(28)11-13-26(18,3)23(20)12-14-27(21,22)4/h11,13,15-17,20-24H,5-10,12,14H2,1-4H3/t16?,17-,20-,21+,22-,23-,24?,26-,27+/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])C3CCC(C)C(=O)O3)CC[C@@]21[H])[H]

References

Reference
Marine Sterols
R. G. Kerr and B. J. Baker
Marine sterols. Nat. Prod. Rep. 8, 465-497

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

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 5
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 429.67
Topological Polar Surface Area 45.44
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 6.17
Molar Refractivity 118.06

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Updated at
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