LIPID MAPS

Structure Database (LMSD)

Download as... MDLMOL SDF CSV TSV PNG SVG

Systematic Name

23-methyl-ergosta-4,6,8(14),22-tetraen-3-one

Synonyms

LM ID

LMST01031387

Formula

C₂₉H₄₂O

Exact Mass

Calculate m/z

406.323566

Sum Composition

ST 29:5;O

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Penicillium herquei (#69774)

Eurotiomycetes (#147545)

A new C-23-methylated steroid from <i>Penicillium herquei</i> WY-25, an endophyte of <i>Huperzia serrata</i>.,
J Asian Nat Prod Res, 2026

Pubmed ID: 42107046

DOI: 10.1080/10286020.2026.2658486

String Representations

InChiKey (Click to copy)

JWMAZPYTNDALQR-SQMYGUQESA-N

InChi (Click to copy)

InChI=1S/C29H42O/c1-18(2)21(5)19(3)16-20(4)25-10-11-26-24-9-8-22-17-23(30)12-14-28(22,6)27(24)13-15-29(25,26)7/h8-9,16-18,20-21,25,27H,10-15H2,1-7H3/b19-16+/t20-,21-,25-,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=C(\C)/[C@H](C)C(C)C)CCC4=C3C=CC2=CC(=O)C1

Other Databases

PubChem CID

178334286

Calculated Physicochemical Properties

Heavy Atoms 30

Rings 4

Aromatic Rings

Rotatable Bonds 4

Van der Waals Molecular Volume 456.41

Topological Polar Surface Area 17.07

Hydrogen Bond Donors

Hydrogen Bond Acceptors 1

logP 7.85

Molar Refractivity 127.08

Admin

Created at

21st May 2026

Updated at