LIPID MAPS

Structure Database (LMSD)

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Common Name

5alpha,6alpha-epoxy-cholesterol sulphate

Systematic Name

5α,6α-epoxy-cholestan-3β-sulphate

Synonyms

5,6alpha-epoxycholesterol-3beta-sulfate

LM ID

LMST05020067

Formula

C₂₇H₄₆O₅S

Exact Mass

Calculate m/z

482.306597

Sum Composition

ST 27:1;O2;S

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

YMYRIDWOODBUET-ZEQHCUNVSA-N

InChi (Click to copy)

InChI=1S/C27H46O5S/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(31-24)16-19(32-33(28,29)30)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24H,6-16H2,1-5H3,(H,28,29,30)/t18-,19+,20+,21-,22+,23+,24+,25-,26-,27+/m1/s1

SMILES (Click to copy)

[C@]12(C[C@@H]3O[C@]43C[C@@H](OS(O)(=O)=O)CC[C@]4(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(C)C)CC[C@@]21[H])[H]

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Homo sapiens (#9606)

Mammalia (#40674)

The 5,6-epoxycholesterol metabolic pathway in breast cancer: Emergence of new pharmacological targets.,
Br J Pharmacol, 2021

Pubmed ID: 32696532

Other Databases

PubChem CID

10163010

Calculated Physicochemical Properties

Heavy Atoms 33

Rings 5

Aromatic Rings

Rotatable Bonds 7

Van der Waals Molecular Volume 476.32

Topological Polar Surface Area 76.13

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 5

logP 8.54

Molar Refractivity 130.43

Admin

Created at

2nd Mar 2023

Updated at