Structure Database (LMSD)

OH HO H H H O O HO OH
Common Name
6beta-Hydroxycortisol
Systematic Name
6β,11β,17α,21-Tetrahydroxypregn-4-en-3,20-dione
Synonyms
  • 4-pregnene-6beta,11beta,17alpha,21-tetrol-3,20-dione
LM ID
LMST02030269
Formula
C21H30O6
Exact Mass
Calculate m/z
378.20424
Sum Composition
ST 21:3;O6
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
GNFTWPCIRXSCQF-UJXAPRPESA-N
InChi (Click to copy)
InChI=1S/C21H30O6/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/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3/t12-,13-,15+,16-,18+,19-,20-,21-/m0/s1
SMILES (Click to copy)
[C@@]12([H])CC[C@](O)(C(CO)=O)[C@@]1(C)C[C@H](O)[C@]1([H])[C@@]3(C)CCC(=O)C=C3[C@H](O)C[C@@]21[H]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
6 beta-Hydroxycortisol--a new steroid in human urine.,
Arch Biochem Biophys, 1954
Pubmed ID: 13208304

Other Databases

CHEBI ID
139271
PubChem CID
6852390

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings
Rotatable Bonds 2
Van der Waals Molecular Volume 367.24
Topological Polar Surface Area 115.06
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 1.90
Molar Refractivity 98.56

Reactions

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Reactions graph legend

Admin

Created at
10th Aug 2022
Updated at
10th Aug 2022