LIPID MAPS

Structure Database (LMSD)

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Systematic Name

(22E,24R)-ergosta-7,22-dien-3β,5α,6α-triol

Synonyms

LM ID

LMST01031196

Formula

C₂₈H₄₈O₃

Exact Mass

Calculate m/z

432.360345

Sum Composition

ST 28:1;O3

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)

WPOQOKILDWTELQ-KOZOFSAYSA-N

InChi (Click to copy)

InChI=1S/C28H48O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,17-25,29-31H,9-16H2,1-6H3/b8-7+/t18-,19+,20-,21-,22+,23-,24-,25-,26+,27+,28-/m0/s1

SMILES (Click to copy)

C1C[C@H](O)C[C@]2(O)[C@@H](O)C[C@@]3([H])[C@]4([H])CC[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

171118703

Calculated Physicochemical Properties

Heavy Atoms 31

Rings 4

Aromatic Rings

Rotatable Bonds 4

Van der Waals Molecular Volume 467.25

Topological Polar Surface Area 60.69

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 3

logP 6.44

Molar Refractivity 127.92

Admin

Created at

18th Jun 2021

Updated at