LIPID MAPS

Structure Database (LMSD)

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Systematic Name

(22E,24R)-ergosta-5β,6β-epoxy-3β,7α,9α-trihydroxy-8(14),22-dien-15-one

Synonyms

LM ID

LMST01031195

Formula

C₂₈H₄₂O₄

Exact Mass

Calculate m/z

442.30831

Sum Composition

ST 28:4;O4

Status

Active

Show lipids differing only in stereochemistry/bond geometry

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)

OPDHOWKNJJDTHH-CMZUEXGSSA-N

InChi (Click to copy)

InChI=1S/C28H42O4/c1-15(2)16(3)7-8-17(4)20-13-21(30)23-22-19(10-11-26(20,23)5)27(6)12-9-18(29)14-28(27)25(32-28)24(22)31/h7-8,15-20,24-25,29,31H,9-14H2,1-6H3/b8-7+/t16-,17+,18-,19-,20+,24-,25+,26+,27+,28+/m0/s1

SMILES (Click to copy)

C1C[C@H](O)C[C@@]23O[C@@H]2[C@@H](O)C2=C4C(=O)C[C@]([H])([C@]([H])(C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC[C@]2([H])[C@@]13C

Other Databases

PubChem CID

129713749

Calculated Physicochemical Properties

Heavy Atoms 32

Rings 5

Aromatic Rings

Rotatable Bonds 4

Van der Waals Molecular Volume 458.40

Topological Polar Surface Area 70.06

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 4

logP 5.98

Molar Refractivity 126.90

Admin

Created at

18th Jun 2021

Updated at