Structure database (LMSD)

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LM IDLMST01160002
Common NameMinabeolide-1
Systematic Name3-oxo-witha-1,4,24-trienolide
Synonyms-
Exact Mass
422.2821 (neutral)    Calculate m/z:
FormulaC28H38O3
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassWithanolides and derivatives [ST0116]
AbbrevST 28:6;O3
PubChem CID53262739
CHEBI ID67566
InChIKeyXNASBJNLSIWJAM-CCSWOSDBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H38O3/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/h10,12,15,18,21-25H,6-9,11,13-14H2,1-5H3/t18-,21-,22+,23-,24-,25+,27-,28+/m0/s1
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SMILES
[C@]12(CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])[C@H]3CC(C)=C(C)C(=O)O3)CC[C@@]21[H])[H]
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StatusActive
ReferencesMinabeolides: a group of withanolides from a soft coral, Minabea sp
J Org Chem 1988
DOI: 10.1021/jo00252a008
Calculated physicochemical properties (?):
 Heavy Atoms31Rings5Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
444.33Topological Polar
Surface Area
45.44Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
3
 logP6.48Molar
Refractivity
122.65