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Structure Database (LMSD)

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Common Name

Polyporusterone C

Systematic Name

22,23-epoxy-2β,3β,14α,20R-tetrahydroxy-5β-ergosta-7-en-6-one

Synonyms

LM ID

LMST01031299

Formula

C₂₈H₄₄O₆

Exact Mass

Calculate m/z

476.31379

Sum Composition

ST 28:3;O6

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

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)

XOSHHFGXQBEREG-UEKJSBDYSA-N

InChi (Click to copy)

InChI=1S/C28H44O6/c1-14(2)15(3)23-24(34-23)27(6,32)22-8-10-28(33)17-11-19(29)18-12-20(30)21(31)13-25(18,4)16(17)7-9-26(22,28)5/h11,14-16,18,20-24,30-33H,7-10,12-13H2,1-6H3/t15-,16+,18+,20-,21+,22+,23?,24-,25-,26-,27-,28-/m1/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@@](C)(O)[C@@H]3OC3[C@H](C)C(C)C)CC[C@@]21O

Other Databases

CHEBI ID

189900

PubChem CID

44449966

Calculated Physicochemical Properties

Heavy Atoms 34

Rings 5

Aromatic Rings

Rotatable Bonds 4

Van der Waals Molecular Volume 478.62

Topological Polar Surface Area 110.52

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 6

logP 4.72

Molar Refractivity 130.80

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Created at

21st Nov 2022

Updated at