LIPID MAPS

Structure Database (LMSD)

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Systematic Name

(25S)-ergosta-7,24(28)-diene-3β,4α,6α,26-tetraol

Synonyms

LM ID

LMST01031184

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)

UNBAXLXBLJIRMT-VLIUFUACSA-N

InChi (Click to copy)

InChI=1S/C28H44O4/c1-16(18(3)15-29)6-7-17(2)20-8-9-21-19-14-24(31)25-26(32)23(30)11-13-28(25,5)22(19)10-12-27(20,21)4/h6-7,14,17-18,20-26,29-32H,1,8-13,15H2,2-5H3/b7-6+/t17-,18-,20-,21+,22+,23+,24+,25+,26-,27-,28-/m1/s1

SMILES (Click to copy)

C1C[C@H](O)[C@@H](O)[C@]2([H])[C@@H](O)C=C3[C@]4([H])CC[C@]([H])([C@]([H])(C)/C=C/C(=C)[C@@H](CO)C)[C@@]4(C)CC[C@]3([H])[C@@]12C

Other Databases

PubChem CID

171118707

Calculated Physicochemical Properties

Heavy Atoms 32

Rings 4

Aromatic Rings

Rotatable Bonds 5

Van der Waals Molecular Volume 470.76

Topological Polar Surface Area 80.92

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 4

logP 5.39

Molar Refractivity 129.70

Admin

Created at

17th Jun 2021

Updated at