LIPID MAPS

Structure Database (LMSD)

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Common Name

Fludrocortisone

Systematic Name

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

Synonyms

LM ID

LMST02030103

Formula

C₂₁H₂₉O₅F

Exact Mass

Calculate m/z

380.199903

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

synthetic construct (#32630)

A therapeutic assay of topically applied 9 alpha-fluorohydrocortisone acetate in selected dermatoses.,
J Invest Dermatol, 1955

Pubmed ID: 13233573

String Representations

InChiKey (Click to copy)

AAXVEMMRQDVLJB-BULBTXNYSA-N

InChi (Click to copy)

InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1

SMILES (Click to copy)

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

Other Databases

Wikipedia

Fludrocortisone

KEGG ID

C07004

HMDB ID

HMDB0014825

CHEBI ID

50885

PubChem CID

31378

Cayman ID

29391

PDB ID

ZK5

GuidePharm ID

2873

Calculated Physicochemical Properties

Heavy Atoms 27

Rings 4

Aromatic Rings 0

Rotatable Bonds 2

Van der Waals Molecular Volume 364.52

Topological Polar Surface Area 94.83

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 5

logP 3.02

Molar Refractivity 97.52

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Created at

Updated at

11th Dec 2023