Structure Database (LMSD)

Common Name
6beta-hydroxycortisone
Systematic Name
6β,17,21-trihydroxypregn-4-ene-3,11,20-trione
Synonyms
  • 4-pregnene-6beta,17alpha,21-triol-3,11,20-trione
LM ID
LMST02030308
Formula
C21H28O6
Exact Mass
Calculate m/z
376.18859
Sum Composition
ST 21:4;O6
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]

Reactions

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Reactions graph legend

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
[Identification and isolation of 4-pregnene-6beta,17alpha,21-triol-3,11,20-trione (6beta-hydroxycortisone) from human urine].,
C R Hebd Seances Acad Sci, 1962
Pubmed ID: 13941685

String Representations

InChiKey (Click to copy)
BCHHPSBWEQCAPG-WTCKOWDJSA-N
InChi (Click to copy)
InChI=1S/C21H28O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15,18,22,24,27H,3-6,8-10H2,1-2H3/t12-,13-,15+,18+,19-,20-,21-/m0/s1
SMILES (Click to copy)
[C@]12(C[C@@H](O)C3=CC(=O)CC[C@]3(C)[C@@]1([H])C(=O)C[C@]1(C)[C@](C(=O)CO)(O)CC[C@@]21[H])[H]

Other Databases

CHEBI ID
139269
PubChem CID
53674638
SwissLipids ID
SLM:000598057

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings
Rotatable Bonds 2
Van der Waals Molecular Volume 364.60
Topological Polar Surface Area 111.90
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 1.82
Molar Refractivity 97.05

Admin

Created at
1st Nov 2023
Updated at
1st Nov 2023