LIPID MAPS

Structure Database (LMSD)

Download as... MDLMOL SDF CSV TSV PNG SVG

Common Name

Xylarstane B

Systematic Name

Ergosta-7-en-22S,23R-epoxy-3β,5α,6β-triol

Synonyms

LM ID

LMST01031378

Formula

C₂₈H₄₆O₄

Exact Mass

Calculate m/z

446.339611

Sum Composition

ST 28:2;O4

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Xylaria sp. (#1715255)

Sordariomycetes (#147550)

Antifungal ergostane-type steroids from endophytic fungus Xylaria sp. VDL4.,
Steroids, 2025

Pubmed ID: 41285194

DOI: 10.1016/j.steroids.2025.109722

String Representations

InChiKey (Click to copy)

UDHFJTHHNHDZSF-MXQADMAHSA-N

InChi (Click to copy)

InChI=1S/C28H46O4/c1-15(2)16(3)24-25(32-24)17(4)20-7-8-21-19-13-23(30)28(31)14-18(29)9-12-27(28,6)22(19)10-11-26(20,21)5/h13,15-18,20-25,29-31H,7-12,14H2,1-6H3/t16-,17+,18+,20-,21+,22+,23-,24+,25+,26-,27-,28+/m1/s1

SMILES (Click to copy)

C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@H](C)[C@]5([H])O[C@]5([C@@H](C(C)C)C)[H])CC[C@@]4([H])C3=C[C@@H](O)[C@@]2(O)C[C@@H](O)C1

Calculated Physicochemical Properties

Heavy Atoms 32

Rings 5

Aromatic Rings

Rotatable Bonds 4

Van der Waals Molecular Volume 463.68

Topological Polar Surface Area 73.22

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 4

logP 6.14

Molar Refractivity 128.44

Admin

Created at

27th Nov 2025

Updated at