Structure Database (LMSD)

Common Name
Minabeolide-5
Systematic Name
28-nor-3-oxo-18-acetoxy-witha-1,4-dienolide
Synonyms
LM ID
LMST01160006
Formula
C28H38O5
Exact Mass
Calculate m/z
454.271925
Sum Composition
ST 28:6;O5
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)
NTMZMQPTVKQLGK-MTUKHZJQSA-N
InChi (Click to copy)
InChI=1S/C28H38O5/c1-16-5-10-25(32-26(16)31)17(2)22-8-9-24-21-7-6-19-15-20(30)11-13-27(19,4)23(21)12-14-28(22,24)33-18(3)29/h11,13,15-17,21-25H,5-10,12,14H2,1-4H3/t16?,17-,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(OC(=O)C)[C@@]([H])([C@@](C)([H])C3CCC(C)C(=O)O3)CC[C@@]21[H])[H]

Other Databases

PubChem CID
52931502

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 5
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 461.91
Topological Polar Surface Area 71.74
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 5.76
Molar Refractivity 124.96

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Updated at
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