Structure Database (LMSD)

Common Name
Minabeolide-4
Systematic Name
28-nor-3-oxo-witha-1,4-dienolide
Synonyms
LM ID
LMST01160005
Formula
C27H38O3
Exact Mass
Calculate m/z
410.282095
Sum Composition
ST 27:5;O3
Status
Active
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)
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]

Other Databases

PubChem CID
52931501

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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