LIPID MAPS

Structure Database (LMSD)

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Common Name

cholestan-6-oxo-3,5-diol

Systematic Name

cholestan-6-oxo-3β,5α-diol

Synonyms

LM ID

LMST01010126

Formula

C₂₇H₄₆O₃

Exact Mass

Calculate m/z

418.344695

Sum Composition

ST 27:1;O3

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

SJZZRXMQSAXCFD-ZCBMJONGSA-N

InChi (Click to copy)

InChI=1S/C27H46O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-23,28,30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,25-,26-,27+/m1/s1

SMILES (Click to copy)

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

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Homo sapiens (#9606)

Mammalia (#40674)

Identification of a tumor-promoter cholesterol metabolite in human breast cancers acting through the glucocorticoid receptor.,
Proc Natl Acad Sci U S A, 2017

Pubmed ID: 29078321