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Structure Database (LMSD)

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Common Name

Polyporusterone B

Systematic Name

2β,3β,14α,20R,22R-pentahydroxy-5β-ergosta-7,24(28)-dien-6-one

Synonyms

LM ID

LMST01031298

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)

OQDKHYZVFZGSRC-DWJOQFFMSA-N

InChi (Click to copy)

InChI=1S/C28H44O6/c1-15(2)16(3)11-24(32)27(6,33)23-8-10-28(34)18-12-20(29)19-13-21(30)22(31)14-25(19,4)17(18)7-9-26(23,28)5/h12,15,17,19,21-24,30-34H,3,7-11,13-14H2,1-2,4-6H3/t17-,19-,21+,22-,23-,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@@](C)(O)[C@H](O)CC(=C)C(C)C)CC[C@@]21O

Other Databases

CHEBI ID

168800

PubChem CID

15168041

Calculated Physicochemical Properties

Heavy Atoms 34

Rings 4

Aromatic Rings

Rotatable Bonds 5

Van der Waals Molecular Volume 488.34

Topological Polar Surface Area 118.22

Hydrogen Bond Donors 5

Hydrogen Bond Acceptors 6

logP 4.34

Molar Refractivity 132.23

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Created at

21st Nov 2022

Updated at