Structure Database (LMSD)

Common Name
Ganodesterone
Systematic Name
Ergosta-4,7,22-triene-3,6-dione
Synonyms
LM ID
LMST01031346
Formula
C28H40O2
Exact Mass
Calculate m/z
408.30283
Sum Composition
ST 28:5;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Ganoderma lucidum (#5315)
Agaricomycetes (#155619)
Ganoderic acid derivatives and ergosta-4,7,22-triene-3,6-dione from Ganoderma lucidum,
Phytochemistry, 1987

String Representations

InChiKey (Click to copy)
RMKUNHROPPZENV-IXWATKSXSA-N
InChi (Click to copy)
InChI=1S/C28H40O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h7-8,15-19,22-24H,9-14H2,1-6H3/b8-7+/t18-,19+,22+,23-,24-,27+,28+/m0/s1
SMILES (Click to copy)
C12=CC(=O)C3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])/C=C/[C@H](C)C(C)C)CC[C@@]21[H]

Other Databases

CHEBI ID
68082
PubChem CID
11177299

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings
Rotatable Bonds 4
Van der Waals Molecular Volume 447.90
Topological Polar Surface Area 34.14
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 6.72
Molar Refractivity 122.87

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Created at
14th Dec 2023
Updated at
14th Dec 2023