LIPID MAPS

Structure Database (LMSD)

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Systematic Name

(22E,24R)-ergosta-4,6,8(14),22-tetraen-3,15-dione

Synonyms

LM ID

LMST01031194

Formula

C₂₈H₃₈O₂

Exact Mass

Calculate m/z

406.28718

Sum Composition

ST 28:6;O2

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

Talaromyces stipitatus (#28564)

Eurotiomycetes (#147545)

Five undescribed steroids from Talaromyces stipitatus and their cytotoxic activities against hepatoma cell lines.,
Phytochemistry, 2021

Pubmed ID: 34087503

String Representations

InChiKey (Click to copy)

GQXHQDCLIABAJK-FYQXRWMHSA-N

InChi (Click to copy)

InChI=1S/C28H38O2/c1-17(2)18(3)7-8-19(4)24-16-25(30)26-22-10-9-20-15-21(29)11-13-27(20,5)23(22)12-14-28(24,26)6/h7-10,15,17-19,23-24H,11-14,16H2,1-6H3/b8-7+/t18-,19+,23-,24+,27-,28+/m0/s1

SMILES (Click to copy)

C1CC(=O)C=C2C=CC3=C4C(=O)C[C@]([H])([C@]([H])(C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]12C

Other Databases

PubChem CID

24179452

Calculated Physicochemical Properties

Heavy Atoms 30

Rings 4

Aromatic Rings

Rotatable Bonds 4

Van der Waals Molecular Volume 445.26

Topological Polar Surface Area 34.14

Hydrogen Bond Donors

Hydrogen Bond Acceptors 2

logP 6.64

Molar Refractivity 122.85

Admin

Created at

18th Jun 2021

Updated at