Structure Database (LMSD)

Common Name
Minabeolide-3
Systematic Name
3-oxo-witha-4,24-dienolide
Synonyms
LM ID
LMST01160004
Formula
C28H40O3
Exact Mass
Calculate m/z
424.297745
Sum Composition
ST 28:5;O3
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)
NGVZICUXTBJFIV-NRXNXPQTSA-N
InChi (Click to copy)
InChI=1S/C28H40O3/c1-16-14-25(31-26(30)17(16)2)18(3)22-8-9-23-21-7-6-19-15-20(29)10-12-27(19,4)24(21)11-13-28(22,23)5/h15,18,21-25H,6-14H2,1-5H3/t18-,21-,22+,23-,24-,25?,27-,28+/m0/s1
SMILES (Click to copy)
[C@]12(CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])C3CC(C)=C(C)C(=O)O3)CC[C@@]21[H])[H]

Other Databases

CHEBI ID
187672
PubChem CID
21628408

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 446.97
Topological Polar Surface Area 45.44
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 6.71
Molar Refractivity 122.75

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Updated at
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