LIPID MAPS

Structure Database (LMSD)

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Common Name

Fludrocortisone acetate

Systematic Name

9α-fluoro-11β,17α,21-trihydroxy-pregn-4-en-3,20-dione 21-acetate

Synonyms

9alpha-fluoro Hydrocortisone Acetate

LM ID

LMST02030122

Formula

C₂₃H₃₁O₆F

Exact Mass

Calculate m/z

422.210468

Status

Active

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

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Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

synthetic construct (#32630)

Physiological activity and receptor binding of 9 alpha fluorohydrocortisone.,
Biochem Biophys Res Commun, 1977

Pubmed ID: 907708

String Representations

InChiKey (Click to copy)

SYWHXTATXSMDSB-GSLJADNHSA-N

InChi (Click to copy)

InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1

SMILES (Click to copy)

[C@@]12([H])CCC3=CC(=O)CC[C@]3(C)[C@@]1(F)[C@@H](O)C[C@]1(C)[C@](O)(CC[C@@]21[H])C(=O)COC(=O)C

Other Databases

Wikipedia

Fludrocortisone_acetate

KEGG ID

C08186

CHEBI ID

5102

PubChem CID

225609

Cayman ID

24032

Calculated Physicochemical Properties

Heavy Atoms 30

Rings 4

Aromatic Rings 0

Rotatable Bonds 4

Van der Waals Molecular Volume 405.27

Topological Polar Surface Area 100.90

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 6

logP 3.59

Molar Refractivity 107.06

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Created at

Updated at

19th Sep 2023