LIPID MAPS

Structure Database (LMSD)

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Common Name

Xylarstane A

Systematic Name

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

Synonyms

LM ID

LMST01031377

Formula

C₂₉H₄₈O₄

Exact Mass

Calculate m/z

460.355261

Sum Composition

ST 29:2;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)

UDOGLCLKJVDACR-ILJNUFGOSA-N

InChi (Click to copy)

InChI=1S/C29H48O4/c1-16(2)17(3)25-28(7,33-25)18(4)21-8-9-22-20-14-24(31)29(32)15-19(30)10-13-27(29,6)23(20)11-12-26(21,22)5/h14,16-19,21-25,30-32H,8-13,15H2,1-7H3/t17-,18+,19+,21-,22+,23+,24-,25+,26-,27-,28+,29+/m1/s1

SMILES (Click to copy)

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

Other Databases

PubChem CID

178334283

Calculated Physicochemical Properties

Heavy Atoms 33

Rings 5

Aromatic Rings

Rotatable Bonds 4

Van der Waals Molecular Volume 480.98

Topological Polar Surface Area 73.22

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 4

logP 6.53

Molar Refractivity 133.05

Admin

Created at

27th Nov 2025

Updated at