Structure Database (LMSD)

Common Name
Polyporusterone F
Systematic Name
2β,3β,14α,22R-tetrahydroxy-5β-ergosta-7-en-6-one
Synonyms
LM ID
LMST01031302
Formula
C28H46O5
Exact Mass
Calculate m/z
462.334525
Sum Composition
ST 28:2;O5
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
Polyporus umbellatus (#158314)
Agaricomycetes (#155619)
Studies on constituents of fruit body of Polyporus umbellatus and their cytotoxic activity.,
Chem Pharm Bull (Tokyo), 1992
Pubmed ID: 1576664

String Representations

InChiKey (Click to copy)
UPQHDDLJIDVNJE-ASSCHCKJSA-N
InChi (Click to copy)
InChI=1S/C28H46O5/c1-15(2)16(3)11-22(29)17(4)18-8-10-28(33)20-12-23(30)21-13-24(31)25(32)14-26(21,5)19(20)7-9-27(18,28)6/h12,15-19,21-22,24-25,29,31-33H,7-11,13-14H2,1-6H3/t16-,17-,18+,19-,21-,22+,24+,25-,26+,27+,28+/m0/s1
SMILES (Click to copy)
C12=CC(=O)[C@]3([H])C[C@@H](O)[C@@H](O)C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@H]([C@H](O)C[C@H](C)C(C)C)C)CC[C@@]21O

Other Databases

CHEBI ID
156164
PubChem CID
44575603

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 482.19
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 5.02
Molar Refractivity 130.28

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Created at
21st Nov 2022
Updated at
21st Nov 2022