LIPID MAPS

Structure Database (LMSD)

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Common Name

Polyporusterone E

Systematic Name

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

Synonyms

LM ID

LMST01031301

Formula

C₂₈H₄₄O₅

Exact Mass

Calculate m/z

460.318875

Sum Composition

ST 28:3;O5

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

BBNQTVHCXTWVJZ-QOOAPMMESA-N

InChi (Click to copy)

InChI=1S/C28H44O5/c1-14(2)15(3)24-25(33-24)16(4)17-8-10-28(32)19-11-21(29)20-12-22(30)23(31)13-26(20,5)18(19)7-9-27(17,28)6/h11,14-18,20,22-25,30-32H,7-10,12-13H2,1-6H3/t15-,16+,17-,18+,20+,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@H](C)[C@@H]3O[C@H]3[C@H](C)C(C)C)CC[C@@]21O

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

Other Databases

CHEBI ID

175653

PubChem CID

44575602

Calculated Physicochemical Properties

Heavy Atoms 33

Rings 5

Aromatic Rings

Rotatable Bonds 4

Van der Waals Molecular Volume 469.83

Topological Polar Surface Area 90.29

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 5

logP 5.32

Molar Refractivity 128.83

Admin

Created at

21st Nov 2022

Updated at