LIPID MAPS

Structure Database (LMSD)

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Systematic Name

(22E,24R)-5α,6α-epoxyergosta-8(14),22-diene-3β,7β,15β-triol

Synonyms

LM ID

LMST01031180

Formula

C₂₈H₄₄O₄

Exact Mass

Calculate m/z

444.32396

Sum Composition

ST 28:3;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)

MULYDKVFJDUMSK-USIUCLLXSA-N

InChi (Click to copy)

InChI=1S/C28H44O4/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/h7-8,15-21,24-25,29-31H,9-14H2,1-6H3/b8-7+/t16-,17+,18-,19-,20+,21-,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=C4[C@@H](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

171118699

Calculated Physicochemical Properties

Heavy Atoms 32

Rings 5

Aromatic Rings

Rotatable Bonds 4

Van der Waals Molecular Volume 461.04

Topological Polar Surface Area 73.22

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 4

logP 6.06

Molar Refractivity 128.41

Admin

Created at

17th Jun 2021

Updated at