LIPID MAPS

Structure Database (LMSD)

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Systematic Name

(22E,24R)-5α,6α-epoxy3β,7α,14β-trihydroxy-ergosta-8,22,dien-15-one

Synonyms

LM ID

LMST01031185

Formula

C₂₈H₄₂O₅

Exact Mass

Calculate m/z

458.303225

Sum Composition

ST 28:4;O5

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

REHUITFAGUCWCE-NYQRUVNGSA-N

InChi (Click to copy)

InChI=1S/C28H42O5/c1-15(2)16(3)7-8-17(4)20-13-21(30)28(32)22-19(10-12-26(20,28)6)25(5)11-9-18(29)14-27(25)24(33-27)23(22)31/h7-8,15-18,20,23-24,29,31-32H,9-14H2,1-6H3/b8-7+/t16-,17+,18-,20+,23-,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[C@@]4(O)C(=O)C[C@]([H])([C@]([H])(C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CCC=2[C@@]13C

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Pleurotus eryngii (#5323)

Agaricomycetes (#155619)

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

Pubmed ID: 34087503

Other Databases

PubChem CID

171118697

Calculated Physicochemical Properties

Heavy Atoms 33

Rings 5

Aromatic Rings

Rotatable Bonds 4

Van der Waals Molecular Volume 467.19

Topological Polar Surface Area 90.29

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 5

logP 5.38

Molar Refractivity 128.87

Admin

Created at

17th Jun 2021

Updated at