LIPID MAPS

Structure Database (LMSD)

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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

No other lipid differing only in stereochemistry/bond geometry found

Classification

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

DOI: 10.1016/S0031-9422(00)83593-1

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